# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.43123 5.43123 5.43123 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.3123 54.3123 54.3123) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000773191 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_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 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.608 | 4.608 | 4.608 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36698.836 -36698.836 -37043.297 -37043.297 333.15 333.15 160211.9 160211.9 2296.4868 2296.4868 1000 -36316.434 -36316.434 -36666.258 -36666.258 338.33645 338.33645 159931.08 159931.08 -655.77172 -655.77172 Loop time of 71.4589 on 1 procs for 1000 steps with 8000 atoms Performance: 1.209 ns/day, 19.850 hours/ns, 13.994 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 | 70.759 | 70.759 | 70.759 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085306 | 0.085306 | 0.085306 | 0.0 | 0.12 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.53941 | 0.53941 | 0.53941 | 0.0 | 0.75 Other | | 0.07526 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36316.434 -36316.434 -36666.258 -36666.258 338.33645 338.33645 159931.08 159931.08 -655.77172 -655.77172 2000 -36353.623 -36353.623 -36691.528 -36691.528 326.80894 326.80894 159866.38 159866.38 -43.11862 -43.11862 Loop time of 71.9282 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.980 hours/ns, 13.903 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.126 | 71.126 | 71.126 | 0.0 | 98.89 Neigh | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.17 Comm | 0.065685 | 0.065685 | 0.065685 | 0.0 | 0.09 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.57948 | 0.57948 | 0.57948 | 0.0 | 0.81 Other | | 0.03482 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5035 ave 5035 max 5035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227116 ave 227116 max 227116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227116 Ave neighs/atom = 28.3895 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36353.623 -36353.623 -36691.528 -36691.528 326.80894 326.80894 159866.38 159866.38 -43.11862 -43.11862 3000 -36330.347 -36330.347 -36681.157 -36681.157 339.29061 339.29061 160101.39 160101.39 -1469.2213 -1469.2213 Loop time of 69.1163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.250 ns/day, 19.199 hours/ns, 14.468 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.065 | 68.065 | 68.065 | 0.0 | 98.48 Neigh | 0.20111 | 0.20111 | 0.20111 | 0.0 | 0.29 Comm | 0.067207 | 0.067207 | 0.067207 | 0.0 | 0.10 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.69778 | 0.69778 | 0.69778 | 0.0 | 1.01 Other | | 0.08543 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227288 ave 227288 max 227288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227288 Ave neighs/atom = 28.411 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36330.347 -36330.347 -36681.157 -36681.157 339.29061 339.29061 160101.39 160101.39 -1469.2213 -1469.2213 4000 -36345.885 -36345.885 -36692.587 -36692.587 335.31768 335.31768 160008.67 160008.67 -633.93608 -633.93608 Loop time of 67.5994 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.778 hours/ns, 14.793 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.707 | 66.707 | 66.707 | 0.0 | 98.68 Neigh | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.27 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.51262 | 0.51262 | 0.51262 | 0.0 | 0.76 Other | | 0.0924 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227066 ave 227066 max 227066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227066 Ave neighs/atom = 28.3833 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36345.885 -36345.885 -36692.587 -36692.587 335.31768 335.31768 160008.67 160008.67 -633.93608 -633.93608 5000 -36329.017 -36329.017 -36688.036 -36688.036 347.22987 347.22987 160074.57 160074.57 -739.31684 -739.31684 Loop time of 66.0211 on 1 procs for 1000 steps with 8000 atoms Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.261 | 65.261 | 65.261 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046542 | 0.046542 | 0.046542 | 0.0 | 0.07 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65648 | 0.65648 | 0.65648 | 0.0 | 0.99 Other | | 0.05687 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227028 ave 227028 max 227028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227028 Ave neighs/atom = 28.3785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 340.460817199773, Press = -506.318973701094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36329.017 -36329.017 -36688.036 -36688.036 347.22987 347.22987 160074.57 160074.57 -739.31684 -739.31684 6000 -36348.05 -36348.05 -36689.377 -36689.377 330.11937 330.11937 159806.88 159806.88 13.210734 13.210734 Loop time of 67.2306 on 1 procs for 1000 steps with 8000 atoms Performance: 1.285 ns/day, 18.675 hours/ns, 14.874 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.424 | 66.424 | 66.424 | 0.0 | 98.80 Neigh | 0.14434 | 0.14434 | 0.14434 | 0.0 | 0.21 Comm | 0.087307 | 0.087307 | 0.087307 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.54034 | 0.54034 | 0.54034 | 0.0 | 0.80 Other | | 0.03495 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5080 ave 5080 max 5080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227330 ave 227330 max 227330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227330 Ave neighs/atom = 28.4163 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.862286317319, Press = -75.2170627810227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36348.05 -36348.05 -36689.377 -36689.377 330.11937 330.11937 159806.88 159806.88 13.210734 13.210734 7000 -36336.535 -36336.535 -36678.025 -36678.025 330.27709 330.27709 159867.64 159867.64 -317.40626 -317.40626 Loop time of 66.9304 on 1 procs for 1000 steps with 8000 atoms Performance: 1.291 ns/day, 18.592 hours/ns, 14.941 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.964 | 65.964 | 65.964 | 0.0 | 98.56 Neigh | 0.1826 | 0.1826 | 0.1826 | 0.0 | 0.27 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56074 | 0.56074 | 0.56074 | 0.0 | 0.84 Other | | 0.07496 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227222 ave 227222 max 227222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227222 Ave neighs/atom = 28.4028 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470141477091, Press = -12.166707035852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36336.535 -36336.535 -36678.025 -36678.025 330.27709 330.27709 159867.64 159867.64 -317.40626 -317.40626 8000 -36343.645 -36343.645 -36687.528 -36687.528 332.59151 332.59151 159895.34 159895.34 -0.045636512 -0.045636512 Loop time of 62.2802 on 1 procs for 1000 steps with 8000 atoms Performance: 1.387 ns/day, 17.300 hours/ns, 16.056 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.393 | 61.393 | 61.393 | 0.0 | 98.57 Neigh | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.26 Comm | 0.088887 | 0.088887 | 0.088887 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5418 | 0.5418 | 0.5418 | 0.0 | 0.87 Other | | 0.09568 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227114 ave 227114 max 227114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227114 Ave neighs/atom = 28.3893 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332517186149, Press = 1.6018524082212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36343.645 -36343.645 -36687.528 -36687.528 332.59151 332.59151 159895.34 159895.34 -0.045636512 -0.045636512 9000 -36335.798 -36335.798 -36685.424 -36685.424 338.14502 338.14502 159930.29 159930.29 -372.03067 -372.03067 Loop time of 59.2982 on 1 procs for 1000 steps with 8000 atoms Performance: 1.457 ns/day, 16.472 hours/ns, 16.864 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.392 | 58.392 | 58.392 | 0.0 | 98.47 Neigh | 0.2126 | 0.2126 | 0.2126 | 0.0 | 0.36 Comm | 0.067444 | 0.067444 | 0.067444 | 0.0 | 0.11 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.59149 | 0.59149 | 0.59149 | 0.0 | 1.00 Other | | 0.035 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227200 ave 227200 max 227200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227200 Ave neighs/atom = 28.4 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.308843989998, Press = -5.05062932425467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36335.798 -36335.798 -36685.424 -36685.424 338.14502 338.14502 159930.29 159930.29 -372.03067 -372.03067 10000 -36341.806 -36341.806 -36688.605 -36688.605 335.41172 335.41172 159850.47 159850.47 -31.719473 -31.719473 Loop time of 62.3382 on 1 procs for 1000 steps with 8000 atoms Performance: 1.386 ns/day, 17.316 hours/ns, 16.042 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.505 | 61.505 | 61.505 | 0.0 | 98.66 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 0.19 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.55012 | 0.55012 | 0.55012 | 0.0 | 0.88 Other | | 0.05613 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227458 ave 227458 max 227458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227458 Ave neighs/atom = 28.4322 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.271692473192, Press = -5.24138476468553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36341.806 -36341.806 -36688.605 -36688.605 335.41172 335.41172 159850.47 159850.47 -31.719473 -31.719473 11000 -36342.697 -36342.697 -36690.197 -36690.197 336.08915 336.08915 159905.15 159905.15 -198.66207 -198.66207 Loop time of 63.3763 on 1 procs for 1000 steps with 8000 atoms Performance: 1.363 ns/day, 17.605 hours/ns, 15.779 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.408 | 62.408 | 62.408 | 0.0 | 98.47 Neigh | 0.20388 | 0.20388 | 0.20388 | 0.0 | 0.32 Comm | 0.088076 | 0.088076 | 0.088076 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58071 | 0.58071 | 0.58071 | 0.0 | 0.92 Other | | 0.0953 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227450 ave 227450 max 227450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227450 Ave neighs/atom = 28.4312 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082945277276, Press = -7.76178268314959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36342.697 -36342.697 -36690.197 -36690.197 336.08915 336.08915 159905.15 159905.15 -198.66207 -198.66207 12000 -36338.954 -36338.954 -36685.866 -36685.866 335.52007 335.52007 159797.22 159797.22 427.44781 427.44781 Loop time of 61.1003 on 1 procs for 1000 steps with 8000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.392 | 60.392 | 60.392 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086989 | 0.086989 | 0.086989 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54483 | 0.54483 | 0.54483 | 0.0 | 0.89 Other | | 0.0767 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227278 ave 227278 max 227278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227278 Ave neighs/atom = 28.4097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156650595246, Press = -2.69665607738484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36338.954 -36338.954 -36685.866 -36685.866 335.52007 335.52007 159797.22 159797.22 427.44781 427.44781 13000 -36347.706 -36347.706 -36689.478 -36689.478 330.54981 330.54981 159906.53 159906.53 -371.69271 -371.69271 Loop time of 60.5326 on 1 procs for 1000 steps with 8000 atoms Performance: 1.427 ns/day, 16.815 hours/ns, 16.520 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.818 | 59.818 | 59.818 | 0.0 | 98.82 Neigh | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.23 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 0.08 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.49436 | 0.49436 | 0.49436 | 0.0 | 0.82 Other | | 0.0362 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227046 ave 227046 max 227046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227046 Ave neighs/atom = 28.3807 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.092253606376, Press = -2.64131981986257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36347.706 -36347.706 -36689.478 -36689.478 330.54981 330.54981 159906.53 159906.53 -371.69271 -371.69271 14000 -36340.958 -36340.958 -36686.187 -36686.187 333.89294 333.89294 159767.68 159767.68 381.34738 381.34738 Loop time of 58.784 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.881 | 57.881 | 57.881 | 0.0 | 98.46 Neigh | 0.17674 | 0.17674 | 0.17674 | 0.0 | 0.30 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.5821 | 0.5821 | 0.5821 | 0.0 | 0.99 Other | | 0.0355 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227382 ave 227382 max 227382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227382 Ave neighs/atom = 28.4228 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210282223915, Press = -6.51330963602788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36340.958 -36340.958 -36686.187 -36686.187 333.89294 333.89294 159767.68 159767.68 381.34738 381.34738 15000 -36342.34 -36342.34 -36687.497 -36687.497 333.82274 333.82274 159941.39 159941.39 -613.94592 -613.94592 Loop time of 60.7442 on 1 procs for 1000 steps with 8000 atoms Performance: 1.422 ns/day, 16.873 hours/ns, 16.462 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.139 | 60.139 | 60.139 | 0.0 | 99.00 Neigh | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.20 Comm | 0.048202 | 0.048202 | 0.048202 | 0.0 | 0.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.38101 | 0.38101 | 0.38101 | 0.0 | 0.63 Other | | 0.05612 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5039 ave 5039 max 5039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227400 ave 227400 max 227400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227400 Ave neighs/atom = 28.425 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.196759688521, Press = -4.72841856280317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36342.34 -36342.34 -36687.497 -36687.497 333.82274 333.82274 159941.39 159941.39 -613.94592 -613.94592 16000 -36339.298 -36339.298 -36686.388 -36686.388 335.69294 335.69294 159712.85 159712.85 671.32361 671.32361 Loop time of 69.4335 on 1 procs for 1000 steps with 8000 atoms Performance: 1.244 ns/day, 19.287 hours/ns, 14.402 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.662 | 68.662 | 68.662 | 0.0 | 98.89 Neigh | 0.082194 | 0.082194 | 0.082194 | 0.0 | 0.12 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.15 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.52801 | 0.52801 | 0.52801 | 0.0 | 0.76 Other | | 0.05487 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227558 ave 227558 max 227558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227558 Ave neighs/atom = 28.4447 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.112857340169, Press = -3.63428384149745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36339.298 -36339.298 -36686.388 -36686.388 335.69294 335.69294 159712.85 159712.85 671.32361 671.32361 17000 -36337.872 -36337.872 -36685.653 -36685.653 336.36112 336.36112 159688.04 159688.04 734.63783 734.63783 Loop time of 72.1964 on 1 procs for 1000 steps with 8000 atoms Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.099 | 71.099 | 71.099 | 0.0 | 98.48 Neigh | 0.23769 | 0.23769 | 0.23769 | 0.0 | 0.33 Comm | 0.15744 | 0.15744 | 0.15744 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64836 | 0.64836 | 0.64836 | 0.0 | 0.90 Other | | 0.05407 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5072 ave 5072 max 5072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227546 ave 227546 max 227546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227546 Ave neighs/atom = 28.4432 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.099056719664, Press = -2.3913650740134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36337.872 -36337.872 -36685.653 -36685.653 336.36112 336.36112 159688.04 159688.04 734.63783 734.63783 18000 -36338.281 -36338.281 -36684.457 -36684.457 334.80864 334.80864 159927.35 159927.35 -607.54951 -607.54951 Loop time of 72.4174 on 1 procs for 1000 steps with 8000 atoms Performance: 1.193 ns/day, 20.116 hours/ns, 13.809 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.557 | 71.557 | 71.557 | 0.0 | 98.81 Neigh | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.22 Comm | 0.086627 | 0.086627 | 0.086627 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56011 | 0.56011 | 0.56011 | 0.0 | 0.77 Other | | 0.05452 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227492 ave 227492 max 227492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227492 Ave neighs/atom = 28.4365 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.220631165229, Press = -2.12093879851529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36338.281 -36338.281 -36684.457 -36684.457 334.80864 334.80864 159927.35 159927.35 -607.54951 -607.54951 19000 -36345.596 -36345.596 -36685.742 -36685.742 328.97649 328.97649 159908.25 159908.25 -656.48496 -656.48496 Loop time of 69.9127 on 1 procs for 1000 steps with 8000 atoms Performance: 1.236 ns/day, 19.420 hours/ns, 14.304 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.092 | 69.092 | 69.092 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 0.18 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.63951 | 0.63951 | 0.63951 | 0.0 | 0.91 Other | | 0.05562 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227304 ave 227304 max 227304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227304 Ave neighs/atom = 28.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.175783952729, Press = -2.57772488144192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36345.596 -36345.596 -36685.742 -36685.742 328.97649 328.97649 159908.25 159908.25 -656.48496 -656.48496 20000 -36340.428 -36340.428 -36686.794 -36686.794 334.99262 334.99262 159841.62 159841.62 100.52618 100.52618 Loop time of 65.2053 on 1 procs for 1000 steps with 8000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.357 | 64.357 | 64.357 | 0.0 | 98.70 Neigh | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.15 Comm | 0.066669 | 0.066669 | 0.066669 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.60616 | 0.60616 | 0.60616 | 0.0 | 0.93 Other | | 0.07515 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227492 ave 227492 max 227492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227492 Ave neighs/atom = 28.4365 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170011813094, Press = -2.84489718269764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36340.428 -36340.428 -36686.794 -36686.794 334.99262 334.99262 159841.62 159841.62 100.52618 100.52618 21000 -36348.599 -36348.599 -36691.785 -36691.785 331.91698 331.91698 160004.63 160004.63 -677.59764 -677.59764 Loop time of 66.669 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.519 hours/ns, 14.999 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.75 | 65.75 | 65.75 | 0.0 | 98.62 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.18 Comm | 0.087481 | 0.087481 | 0.087481 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63925 | 0.63925 | 0.63925 | 0.0 | 0.96 Other | | 0.07545 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227218 ave 227218 max 227218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227218 Ave neighs/atom = 28.4022 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.067822966398, Press = 0.218628770911683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36348.599 -36348.599 -36691.785 -36691.785 331.91698 331.91698 160004.63 160004.63 -677.59764 -677.59764 22000 -36332.21 -36332.21 -36681.664 -36681.664 337.97834 337.97834 159794 159794 101.2917 101.2917 Loop time of 72.3793 on 1 procs for 1000 steps with 8000 atoms Performance: 1.194 ns/day, 20.105 hours/ns, 13.816 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.458 | 71.458 | 71.458 | 0.0 | 98.73 Neigh | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.22 Comm | 0.10624 | 0.10624 | 0.10624 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54943 | 0.54943 | 0.54943 | 0.0 | 0.76 Other | | 0.1045 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5083 ave 5083 max 5083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227502 ave 227502 max 227502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227502 Ave neighs/atom = 28.4378 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.079616053109, Press = -0.96940332396627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36332.21 -36332.21 -36681.664 -36681.664 337.97834 337.97834 159794 159794 101.2917 101.2917 23000 -36344.296 -36344.296 -36685.562 -36685.562 330.0598 330.0598 159708.05 159708.05 513.84289 513.84289 Loop time of 80.9592 on 1 procs for 1000 steps with 8000 atoms Performance: 1.067 ns/day, 22.489 hours/ns, 12.352 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.997 | 79.997 | 79.997 | 0.0 | 98.81 Neigh | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.15 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.13 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.70089 | 0.70089 | 0.70089 | 0.0 | 0.87 Other | | 0.03427 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227380 ave 227380 max 227380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227380 Ave neighs/atom = 28.4225 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.076588007215, Press = -2.10301022030684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36344.296 -36344.296 -36685.562 -36685.562 330.0598 330.0598 159708.05 159708.05 513.84289 513.84289 24000 -36351.279 -36351.279 -36694.027 -36694.027 331.4931 331.4931 159806.44 159806.44 234.64556 234.64556 Loop time of 78.4215 on 1 procs for 1000 steps with 8000 atoms Performance: 1.102 ns/day, 21.784 hours/ns, 12.752 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.556 | 77.556 | 77.556 | 0.0 | 98.90 Neigh | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.18 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54482 | 0.54482 | 0.54482 | 0.0 | 0.69 Other | | 0.07391 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227386 ave 227386 max 227386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227386 Ave neighs/atom = 28.4232 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056787542024, Press = -1.64033142556103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36351.279 -36351.279 -36694.027 -36694.027 331.4931 331.4931 159806.44 159806.44 234.64556 234.64556 25000 -36341.67 -36341.67 -36683.492 -36683.492 330.59784 330.59784 159740.05 159740.05 435.88705 435.88705 Loop time of 73.4017 on 1 procs for 1000 steps with 8000 atoms Performance: 1.177 ns/day, 20.389 hours/ns, 13.624 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.43 | 72.43 | 72.43 | 0.0 | 98.68 Neigh | 0.21875 | 0.21875 | 0.21875 | 0.0 | 0.30 Comm | 0.0869 | 0.0869 | 0.0869 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.63241 | 0.63241 | 0.63241 | 0.0 | 0.86 Other | | 0.03407 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227648 ave 227648 max 227648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227648 Ave neighs/atom = 28.456 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075708986242, Press = -2.02283966285387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36341.67 -36341.67 -36683.492 -36683.492 330.59784 330.59784 159740.05 159740.05 435.88705 435.88705 26000 -36346.412 -36346.412 -36687.168 -36687.168 329.56709 329.56709 159857.37 159857.37 -443.26229 -443.26229 Loop time of 73.8263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.507 hours/ns, 13.545 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.109 | 73.109 | 73.109 | 0.0 | 99.03 Neigh | 0.039476 | 0.039476 | 0.039476 | 0.0 | 0.05 Comm | 0.085975 | 0.085975 | 0.085975 | 0.0 | 0.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.51723 | 0.51723 | 0.51723 | 0.0 | 0.70 Other | | 0.0749 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227568 ave 227568 max 227568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227568 Ave neighs/atom = 28.446 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.062990476723, Press = -1.96794731287809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36346.412 -36346.412 -36687.168 -36687.168 329.56709 329.56709 159857.37 159857.37 -443.26229 -443.26229 27000 -36346.666 -36346.666 -36689.843 -36689.843 331.90774 331.90774 159536.19 159536.19 1921.7401 1921.7401 Loop time of 72.0527 on 1 procs for 1000 steps with 8000 atoms Performance: 1.199 ns/day, 20.015 hours/ns, 13.879 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.112 | 71.112 | 71.112 | 0.0 | 98.70 Neigh | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.22 Comm | 0.086532 | 0.086532 | 0.086532 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.6384 | 0.6384 | 0.6384 | 0.0 | 0.89 Other | | 0.05454 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5032 ave 5032 max 5032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.03533488877, Press = -1.18180245461198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36346.666 -36346.666 -36689.843 -36689.843 331.90774 331.90774 159536.19 159536.19 1921.7401 1921.7401 28000 -36339.439 -36339.439 -36684.766 -36684.766 333.98738 333.98738 159676.33 159676.33 948.92681 948.92681 Loop time of 67.6105 on 1 procs for 1000 steps with 8000 atoms Performance: 1.278 ns/day, 18.781 hours/ns, 14.791 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.686 | 66.686 | 66.686 | 0.0 | 98.63 Neigh | 0.19571 | 0.19571 | 0.19571 | 0.0 | 0.29 Comm | 0.076811 | 0.076811 | 0.076811 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.61799 | 0.61799 | 0.61799 | 0.0 | 0.91 Other | | 0.03434 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227488 ave 227488 max 227488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227488 Ave neighs/atom = 28.436 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964185812679, Press = -0.706972344866135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.439 -36339.439 -36684.766 -36684.766 333.98738 333.98738 159676.33 159676.33 948.92681 948.92681 29000 -36349.142 -36349.142 -36689.014 -36689.014 328.71132 328.71132 159759.48 159759.48 328.51749 328.51749 Loop time of 66.2664 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.407 hours/ns, 15.091 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.41 | 65.41 | 65.41 | 0.0 | 98.71 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.24 Comm | 0.047421 | 0.047421 | 0.047421 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.61409 | 0.61409 | 0.61409 | 0.0 | 0.93 Other | | 0.03541 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227554 ave 227554 max 227554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227554 Ave neighs/atom = 28.4443 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938642978721, Press = -1.49882750439171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36349.142 -36349.142 -36689.014 -36689.014 328.71132 328.71132 159759.48 159759.48 328.51749 328.51749 30000 -36340.593 -36340.593 -36684.994 -36684.994 333.0917 333.0917 159649.53 159649.53 832.80396 832.80396 Loop time of 66.7872 on 1 procs for 1000 steps with 8000 atoms Performance: 1.294 ns/day, 18.552 hours/ns, 14.973 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.817 | 65.817 | 65.817 | 0.0 | 98.55 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 0.23 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63134 | 0.63134 | 0.63134 | 0.0 | 0.95 Other | | 0.07551 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227636 ave 227636 max 227636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227636 Ave neighs/atom = 28.4545 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914689077379, Press = -1.88932159405404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36340.593 -36340.593 -36684.994 -36684.994 333.0917 333.0917 159649.53 159649.53 832.80396 832.80396 31000 -36342.551 -36342.551 -36687.971 -36687.971 334.07817 334.07817 159756.36 159756.36 224.9459 224.9459 Loop time of 66.0528 on 1 procs for 1000 steps with 8000 atoms Performance: 1.308 ns/day, 18.348 hours/ns, 15.139 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.193 | 65.193 | 65.193 | 0.0 | 98.70 Neigh | 0.13793 | 0.13793 | 0.13793 | 0.0 | 0.21 Comm | 0.086756 | 0.086756 | 0.086756 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5599 | 0.5599 | 0.5599 | 0.0 | 0.85 Other | | 0.07565 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227424 ave 227424 max 227424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227424 Ave neighs/atom = 28.428 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895798429136, Press = -1.56093907194176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36342.551 -36342.551 -36687.971 -36687.971 334.07817 334.07817 159756.36 159756.36 224.9459 224.9459 32000 -36346.074 -36346.074 -36683.466 -36683.466 326.31352 326.31352 159749.34 159749.34 274.37792 274.37792 Loop time of 67.6568 on 1 procs for 1000 steps with 8000 atoms Performance: 1.277 ns/day, 18.794 hours/ns, 14.780 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.834 | 66.834 | 66.834 | 0.0 | 98.78 Neigh | 0.058237 | 0.058237 | 0.058237 | 0.0 | 0.09 Comm | 0.066463 | 0.066463 | 0.066463 | 0.0 | 0.10 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.62218 | 0.62218 | 0.62218 | 0.0 | 0.92 Other | | 0.07587 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077 ave 5077 max 5077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227550 ave 227550 max 227550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227550 Ave neighs/atom = 28.4438 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927302191831, Press = -2.14543580505107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36346.074 -36346.074 -36683.466 -36683.466 326.31352 326.31352 159749.34 159749.34 274.37792 274.37792 33000 -36335.473 -36335.473 -36683.116 -36683.116 336.22717 336.22717 159620.23 159620.23 1106.893 1106.893 Loop time of 66.2906 on 1 procs for 1000 steps with 8000 atoms Performance: 1.303 ns/day, 18.414 hours/ns, 15.085 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.159 | 65.159 | 65.159 | 0.0 | 98.29 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.24 Comm | 0.08684 | 0.08684 | 0.08684 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.81057 | 0.81057 | 0.81057 | 0.0 | 1.22 Other | | 0.07549 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227472 ave 227472 max 227472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227472 Ave neighs/atom = 28.434 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952581226649, Press = -1.91540443346295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36335.473 -36335.473 -36683.116 -36683.116 336.22717 336.22717 159620.23 159620.23 1106.893 1106.893 34000 -36340.453 -36340.453 -36686.034 -36686.034 334.23321 334.23321 159705.99 159705.99 879.55612 879.55612 Loop time of 65.5087 on 1 procs for 1000 steps with 8000 atoms Performance: 1.319 ns/day, 18.197 hours/ns, 15.265 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.59 | 64.59 | 64.59 | 0.0 | 98.60 Neigh | 0.19764 | 0.19764 | 0.19764 | 0.0 | 0.30 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.55876 | 0.55876 | 0.55876 | 0.0 | 0.85 Other | | 0.03481 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227324 ave 227324 max 227324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227324 Ave neighs/atom = 28.4155 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958536474492, Press = -0.662599160583873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36340.453 -36340.453 -36686.034 -36686.034 334.23321 334.23321 159705.99 159705.99 879.55612 879.55612 35000 -36342.087 -36342.087 -36686.217 -36686.217 332.8303 332.8303 159743.86 159743.86 281.62689 281.62689 Loop time of 64.717 on 1 procs for 1000 steps with 8000 atoms Performance: 1.335 ns/day, 17.977 hours/ns, 15.452 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.887 | 63.887 | 63.887 | 0.0 | 98.72 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 0.22 Comm | 0.10756 | 0.10756 | 0.10756 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50724 | 0.50724 | 0.50724 | 0.0 | 0.78 Other | | 0.07534 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227406 ave 227406 max 227406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227406 Ave neighs/atom = 28.4258 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959016398853, Press = -0.676361235592554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36342.087 -36342.087 -36686.217 -36686.217 332.8303 332.8303 159743.86 159743.86 281.62689 281.62689 36000 -36337.727 -36337.727 -36683.004 -36683.004 333.93896 333.93896 159812.91 159812.91 -68.085153 -68.085153 Loop time of 61.5287 on 1 procs for 1000 steps with 8000 atoms Performance: 1.404 ns/day, 17.091 hours/ns, 16.253 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.632 | 60.632 | 60.632 | 0.0 | 98.54 Neigh | 0.18381 | 0.18381 | 0.18381 | 0.0 | 0.30 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51028 | 0.51028 | 0.51028 | 0.0 | 0.83 Other | | 0.07524 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227592 ave 227592 max 227592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227592 Ave neighs/atom = 28.449 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013698962636, Press = -1.04619581666236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36337.727 -36337.727 -36683.004 -36683.004 333.93896 333.93896 159812.91 159812.91 -68.085153 -68.085153 37000 -36343.264 -36343.264 -36686.984 -36686.984 332.43308 332.43308 159711.79 159711.79 654.14948 654.14948 Loop time of 57.5928 on 1 procs for 1000 steps with 8000 atoms Performance: 1.500 ns/day, 15.998 hours/ns, 17.363 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.818 | 56.818 | 56.818 | 0.0 | 98.65 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.18 Comm | 0.088058 | 0.088058 | 0.088058 | 0.0 | 0.15 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.50525 | 0.50525 | 0.50525 | 0.0 | 0.88 Other | | 0.07751 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227524 ave 227524 max 227524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227524 Ave neighs/atom = 28.4405 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035434086972, Press = -0.43355428204236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36343.264 -36343.264 -36686.984 -36686.984 332.43308 332.43308 159711.79 159711.79 654.14948 654.14948 38000 -36335.041 -36335.041 -36682.759 -36682.759 336.29955 336.29955 159887.05 159887.05 -506.70016 -506.70016 Loop time of 56.942 on 1 procs for 1000 steps with 8000 atoms Performance: 1.517 ns/day, 15.817 hours/ns, 17.562 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.188 | 56.188 | 56.188 | 0.0 | 98.68 Neigh | 0.080093 | 0.080093 | 0.080093 | 0.0 | 0.14 Comm | 0.048355 | 0.048355 | 0.048355 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58966 | 0.58966 | 0.58966 | 0.0 | 1.04 Other | | 0.03624 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227402 ave 227402 max 227402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227402 Ave neighs/atom = 28.4252 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.083069818742, Press = -0.726500350832782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36335.041 -36335.041 -36682.759 -36682.759 336.29955 336.29955 159887.05 159887.05 -506.70016 -506.70016 39000 -36344.724 -36344.724 -36682.374 -36682.374 326.56325 326.56325 159750.76 159750.76 258.63898 258.63898 Loop time of 60.3485 on 1 procs for 1000 steps with 8000 atoms Performance: 1.432 ns/day, 16.763 hours/ns, 16.570 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.351 | 59.351 | 59.351 | 0.0 | 98.35 Neigh | 0.23155 | 0.23155 | 0.23155 | 0.0 | 0.38 Comm | 0.088289 | 0.088289 | 0.088289 | 0.0 | 0.15 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.60298 | 0.60298 | 0.60298 | 0.0 | 1.00 Other | | 0.07485 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5073 ave 5073 max 5073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227472 ave 227472 max 227472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227472 Ave neighs/atom = 28.434 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.111552097136, Press = -1.40348672041659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36344.724 -36344.724 -36682.374 -36682.374 326.56325 326.56325 159750.76 159750.76 258.63898 258.63898 40000 -36346.364 -36346.364 -36689.346 -36689.346 331.71935 331.71935 159934.05 159934.05 -388.73257 -388.73257 Loop time of 72.1639 on 1 procs for 1000 steps with 8000 atoms Performance: 1.197 ns/day, 20.046 hours/ns, 13.857 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.254 | 71.254 | 71.254 | 0.0 | 98.74 Neigh | 0.20619 | 0.20619 | 0.20619 | 0.0 | 0.29 Comm | 0.08771 | 0.08771 | 0.08771 | 0.0 | 0.12 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.54104 | 0.54104 | 0.54104 | 0.0 | 0.75 Other | | 0.07501 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.4255 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12730544831, Press = -0.887231049524244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36346.364 -36346.364 -36689.346 -36689.346 331.71935 331.71935 159934.05 159934.05 -388.73257 -388.73257 41000 -36336.533 -36336.533 -36684.623 -36684.623 336.65949 336.65949 159884.22 159884.22 -597.97065 -597.97065 Loop time of 68.7605 on 1 procs for 1000 steps with 8000 atoms Performance: 1.257 ns/day, 19.100 hours/ns, 14.543 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.851 | 67.851 | 67.851 | 0.0 | 98.68 Neigh | 0.20858 | 0.20858 | 0.20858 | 0.0 | 0.30 Comm | 0.067222 | 0.067222 | 0.067222 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.53937 | 0.53937 | 0.53937 | 0.0 | 0.78 Other | | 0.09435 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227606 ave 227606 max 227606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227606 Ave neighs/atom = 28.4507 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117029032319, Press = -0.906367669413815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36336.533 -36336.533 -36684.623 -36684.623 336.65949 336.65949 159884.22 159884.22 -597.97065 -597.97065 42000 -36332.62 -36332.62 -36682.246 -36682.246 338.14503 338.14503 159993.6 159993.6 -1069.2528 -1069.2528 Loop time of 66.5801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.298 ns/day, 18.494 hours/ns, 15.019 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.715 | 65.715 | 65.715 | 0.0 | 98.70 Neigh | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.18 Comm | 0.062755 | 0.062755 | 0.062755 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.6476 | 0.6476 | 0.6476 | 0.0 | 0.97 Other | | 0.03501 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227552 ave 227552 max 227552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227552 Ave neighs/atom = 28.444 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.125302332245, Press = -0.986728278391892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36332.62 -36332.62 -36682.246 -36682.246 338.14503 338.14503 159993.6 159993.6 -1069.2528 -1069.2528 43000 -36341.188 -36341.188 -36688.465 -36688.465 335.873 335.873 159830.54 159830.54 95.146338 95.146338 Loop time of 68.4665 on 1 procs for 1000 steps with 8000 atoms Performance: 1.262 ns/day, 19.018 hours/ns, 14.606 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.503 | 67.503 | 67.503 | 0.0 | 98.59 Neigh | 0.25967 | 0.25967 | 0.25967 | 0.0 | 0.38 Comm | 0.067536 | 0.067536 | 0.067536 | 0.0 | 0.10 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.54146 | 0.54146 | 0.54146 | 0.0 | 0.79 Other | | 0.09435 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.4307 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.149631959614, Press = -1.19366290966082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36341.188 -36341.188 -36688.465 -36688.465 335.873 335.873 159830.54 159830.54 95.146338 95.146338 44000 -36342.182 -36342.182 -36685.895 -36685.895 332.42622 332.42622 159843.03 159843.03 -357.56091 -357.56091 Loop time of 64.9969 on 1 procs for 1000 steps with 8000 atoms Performance: 1.329 ns/day, 18.055 hours/ns, 15.385 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.016 | 64.016 | 64.016 | 0.0 | 98.49 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.18 Comm | 0.086818 | 0.086818 | 0.086818 | 0.0 | 0.13 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.73984 | 0.73984 | 0.73984 | 0.0 | 1.14 Other | | 0.03516 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227422 ave 227422 max 227422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227422 Ave neighs/atom = 28.4277 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170370583197, Press = -0.960480688492621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36342.182 -36342.182 -36685.895 -36685.895 332.42622 332.42622 159843.03 159843.03 -357.56091 -357.56091 45000 -36346.213 -36346.213 -36689.518 -36689.518 332.03176 332.03176 159948.04 159948.04 -642.70552 -642.70552 Loop time of 65.0693 on 1 procs for 1000 steps with 8000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.128 | 64.128 | 64.128 | 0.0 | 98.55 Neigh | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.25 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.20 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.57748 | 0.57748 | 0.57748 | 0.0 | 0.89 Other | | 0.07517 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227284 ave 227284 max 227284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227284 Ave neighs/atom = 28.4105 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153926852752, Press = -0.832182392414767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36346.213 -36346.213 -36689.518 -36689.518 332.03176 332.03176 159948.04 159948.04 -642.70552 -642.70552 46000 -36338.403 -36338.403 -36686.267 -36686.267 336.44121 336.44121 159943.04 159943.04 -754.64529 -754.64529 Loop time of 78.0767 on 1 procs for 1000 steps with 8000 atoms Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.049 | 77.049 | 77.049 | 0.0 | 98.68 Neigh | 0.28412 | 0.28412 | 0.28412 | 0.0 | 0.36 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60392 | 0.60392 | 0.60392 | 0.0 | 0.77 Other | | 0.03339 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.4255 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.146038393888, Press = -0.228865698466192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36338.403 -36338.403 -36686.267 -36686.267 336.44121 336.44121 159943.04 159943.04 -754.64529 -754.64529 47000 -36339.01 -36339.01 -36686.491 -36686.491 336.07084 336.07084 159875.63 159875.63 -584.0393 -584.0393 Loop time of 79.485 on 1 procs for 1000 steps with 8000 atoms Performance: 1.087 ns/day, 22.079 hours/ns, 12.581 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.351 | 78.351 | 78.351 | 0.0 | 98.57 Neigh | 0.097837 | 0.097837 | 0.097837 | 0.0 | 0.12 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81695 | 0.81695 | 0.81695 | 0.0 | 1.03 Other | | 0.09378 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227530 ave 227530 max 227530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227530 Ave neighs/atom = 28.4413 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.117378919073, Press = -0.536005149576559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36339.01 -36339.01 -36686.491 -36686.491 336.07084 336.07084 159875.63 159875.63 -584.0393 -584.0393 48000 -36333.649 -36333.649 -36684.571 -36684.571 339.39922 339.39922 159837.41 159837.41 -411.3212 -411.3212 Loop time of 78.8728 on 1 procs for 1000 steps with 8000 atoms Performance: 1.095 ns/day, 21.909 hours/ns, 12.679 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.998 | 77.998 | 77.998 | 0.0 | 98.89 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.14 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60425 | 0.60425 | 0.60425 | 0.0 | 0.77 Other | | 0.09374 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227422 ave 227422 max 227422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227422 Ave neighs/atom = 28.4277 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.116050970321, Press = -0.490143745905739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36333.649 -36333.649 -36684.571 -36684.571 339.39922 339.39922 159837.41 159837.41 -411.3212 -411.3212 49000 -36343.49 -36343.49 -36687.541 -36687.541 332.75364 332.75364 159855.82 159855.82 -332.98182 -332.98182 Loop time of 79.3706 on 1 procs for 1000 steps with 8000 atoms Performance: 1.089 ns/day, 22.047 hours/ns, 12.599 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.204 | 78.204 | 78.204 | 0.0 | 98.53 Neigh | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.13 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.88747 | 0.88747 | 0.88747 | 0.0 | 1.12 Other | | 0.07253 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5076 ave 5076 max 5076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227592 ave 227592 max 227592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227592 Ave neighs/atom = 28.449 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.156290316753, Press = -0.582796836834424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36343.49 -36343.49 -36687.541 -36687.541 332.75364 332.75364 159855.82 159855.82 -332.98182 -332.98182 50000 -36334.99 -36334.99 -36681.513 -36681.513 335.14372 335.14372 159843.05 159843.05 -200.48063 -200.48063 Loop time of 78.8161 on 1 procs for 1000 steps with 8000 atoms Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.825 | 77.825 | 77.825 | 0.0 | 98.74 Neigh | 0.15819 | 0.15819 | 0.15819 | 0.0 | 0.20 Comm | 0.085446 | 0.085446 | 0.085446 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69415 | 0.69415 | 0.69415 | 0.0 | 0.88 Other | | 0.0536 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227552 ave 227552 max 227552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227552 Ave neighs/atom = 28.444 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.169980813714, Press = -0.513414780610646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36334.99 -36334.99 -36681.513 -36681.513 335.14372 335.14372 159843.05 159843.05 -200.48063 -200.48063 51000 -36343.996 -36343.996 -36688.97 -36688.97 333.64675 333.64675 159727.29 159727.29 359.31148 359.31148 Loop time of 80.5544 on 1 procs for 1000 steps with 8000 atoms Performance: 1.073 ns/day, 22.376 hours/ns, 12.414 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.497 | 79.497 | 79.497 | 0.0 | 98.69 Neigh | 0.22019 | 0.22019 | 0.22019 | 0.0 | 0.27 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63684 | 0.63684 | 0.63684 | 0.0 | 0.79 Other | | 0.0937 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5071 ave 5071 max 5071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227512 ave 227512 max 227512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227512 Ave neighs/atom = 28.439 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18789746436, Press = -0.583682479064717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36343.996 -36343.996 -36688.97 -36688.97 333.64675 333.64675 159727.29 159727.29 359.31148 359.31148 52000 -36333.75 -36333.75 -36682.706 -36682.706 337.49759 337.49759 159881.88 159881.88 -525.55678 -525.55678 Loop time of 78.0684 on 1 procs for 1000 steps with 8000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.003 | 77.003 | 77.003 | 0.0 | 98.64 Neigh | 0.20029 | 0.20029 | 0.20029 | 0.0 | 0.26 Comm | 0.095763 | 0.095763 | 0.095763 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.69547 | 0.69547 | 0.69547 | 0.0 | 0.89 Other | | 0.07385 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5071 ave 5071 max 5071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227594 ave 227594 max 227594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227594 Ave neighs/atom = 28.4492 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212930554763, Press = -0.846700912061411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36333.75 -36333.75 -36682.706 -36682.706 337.49759 337.49759 159881.88 159881.88 -525.55678 -525.55678 53000 -36339.33 -36339.33 -36685.201 -36685.201 334.51433 334.51433 159743.32 159743.32 190.71593 190.71593 Loop time of 73.5634 on 1 procs for 1000 steps with 8000 atoms Performance: 1.174 ns/day, 20.434 hours/ns, 13.594 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.572 | 72.572 | 72.572 | 0.0 | 98.65 Neigh | 0.23764 | 0.23764 | 0.23764 | 0.0 | 0.32 Comm | 0.04623 | 0.04623 | 0.04623 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67403 | 0.67403 | 0.67403 | 0.0 | 0.92 Other | | 0.03361 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227608 ave 227608 max 227608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227608 Ave neighs/atom = 28.451 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.217694826522, Press = -1.07599354797053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36339.33 -36339.33 -36685.201 -36685.201 334.51433 334.51433 159743.32 159743.32 190.71593 190.71593 54000 -36349.214 -36349.214 -36693.727 -36693.727 333.19997 333.19997 159725.95 159725.95 369.94461 369.94461 Loop time of 76.5309 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.259 hours/ns, 13.067 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.385 | 75.385 | 75.385 | 0.0 | 98.50 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 0.34 Comm | 0.066163 | 0.066163 | 0.066163 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78545 | 0.78545 | 0.78545 | 0.0 | 1.03 Other | | 0.03374 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5068 ave 5068 max 5068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227474 ave 227474 max 227474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227474 Ave neighs/atom = 28.4342 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226444666961, Press = -1.35929053740958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36349.214 -36349.214 -36693.727 -36693.727 333.19997 333.19997 159725.95 159725.95 369.94461 369.94461 55000 -36344.474 -36344.474 -36684.772 -36684.772 329.12411 329.12411 159809.49 159809.49 -187.18905 -187.18905 Loop time of 85.3156 on 1 procs for 1000 steps with 8000 atoms Performance: 1.013 ns/day, 23.699 hours/ns, 11.721 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.538 | 84.538 | 84.538 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062507 | 0.062507 | 0.062507 | 0.0 | 0.07 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.62078 | 0.62078 | 0.62078 | 0.0 | 0.73 Other | | 0.09397 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227636 ave 227636 max 227636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227636 Ave neighs/atom = 28.4545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218606990112, Press = -0.698968237391651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36344.474 -36344.474 -36684.772 -36684.772 329.12411 329.12411 159809.49 159809.49 -187.18905 -187.18905 56000 -36346.303 -36346.303 -36688.978 -36688.978 331.42238 331.42238 159833.63 159833.63 -40.11905 -40.11905 Loop time of 85.9914 on 1 procs for 1000 steps with 8000 atoms Performance: 1.005 ns/day, 23.886 hours/ns, 11.629 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.704 | 84.704 | 84.704 | 0.0 | 98.50 Neigh | 0.2981 | 0.2981 | 0.2981 | 0.0 | 0.35 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.19 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.79055 | 0.79055 | 0.79055 | 0.0 | 0.92 Other | | 0.0335 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227614 ave 227614 max 227614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227614 Ave neighs/atom = 28.4518 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.202971784955, Press = -0.339617017886443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36346.303 -36346.303 -36688.978 -36688.978 331.42238 331.42238 159833.63 159833.63 -40.11905 -40.11905 57000 -36342.586 -36342.586 -36689.659 -36689.659 335.67684 335.67684 159949.55 159949.55 -798.42802 -798.42802 Loop time of 85.5381 on 1 procs for 1000 steps with 8000 atoms Performance: 1.010 ns/day, 23.761 hours/ns, 11.691 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.392 | 84.392 | 84.392 | 0.0 | 98.66 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 0.17 Comm | 0.085406 | 0.085406 | 0.085406 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.83285 | 0.83285 | 0.83285 | 0.0 | 0.97 Other | | 0.08419 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5084 ave 5084 max 5084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227574 ave 227574 max 227574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227574 Ave neighs/atom = 28.4468 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.186271006848, Press = -0.435891521486668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36342.586 -36342.586 -36689.659 -36689.659 335.67684 335.67684 159949.55 159949.55 -798.42802 -798.42802 58000 -36341.825 -36341.825 -36686.525 -36686.525 333.38061 333.38061 159731.83 159731.83 174.93553 174.93553 Loop time of 83.2777 on 1 procs for 1000 steps with 8000 atoms Performance: 1.037 ns/day, 23.133 hours/ns, 12.008 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.091 | 82.091 | 82.091 | 0.0 | 98.57 Neigh | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.22 Comm | 0.16473 | 0.16473 | 0.16473 | 0.0 | 0.20 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.74579 | 0.74579 | 0.74579 | 0.0 | 0.90 Other | | 0.09372 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5075 ave 5075 max 5075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227438 ave 227438 max 227438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227438 Ave neighs/atom = 28.4297 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.195799373319, Press = -0.40765678810934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36341.825 -36341.825 -36686.525 -36686.525 333.38061 333.38061 159731.83 159731.83 174.93553 174.93553 59000 -36335.821 -36335.821 -36682.035 -36682.035 334.84531 334.84531 159622.4 159622.4 728.37569 728.37569 Loop time of 81.155 on 1 procs for 1000 steps with 8000 atoms Performance: 1.065 ns/day, 22.543 hours/ns, 12.322 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.343 | 80.343 | 80.343 | 0.0 | 99.00 Neigh | 0.1571 | 0.1571 | 0.1571 | 0.0 | 0.19 Comm | 0.084753 | 0.084753 | 0.084753 | 0.0 | 0.10 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51237 | 0.51237 | 0.51237 | 0.0 | 0.63 Other | | 0.05721 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227658 ave 227658 max 227658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227658 Ave neighs/atom = 28.4572 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.203710339262, Press = -0.876364440077228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36335.821 -36335.821 -36682.035 -36682.035 334.84531 334.84531 159622.4 159622.4 728.37569 728.37569 60000 -36345.961 -36345.961 -36691.965 -36691.965 334.64195 334.64195 159748.21 159748.21 163.3139 163.3139 Loop time of 78.4843 on 1 procs for 1000 steps with 8000 atoms Performance: 1.101 ns/day, 21.801 hours/ns, 12.741 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.428 | 77.428 | 77.428 | 0.0 | 98.65 Neigh | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.26 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.68436 | 0.68436 | 0.68436 | 0.0 | 0.87 Other | | 0.06297 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5077 ave 5077 max 5077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227632 ave 227632 max 227632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227632 Ave neighs/atom = 28.454 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.226053975513, Press = -0.474129710900406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36345.961 -36345.961 -36691.965 -36691.965 334.64195 334.64195 159748.21 159748.21 163.3139 163.3139 61000 -36344.9 -36344.9 -36688.245 -36688.245 332.07014 332.07014 159881.93 159881.93 -476.97536 -476.97536 Loop time of 75.5979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.143 ns/day, 20.999 hours/ns, 13.228 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.632 | 74.632 | 74.632 | 0.0 | 98.72 Neigh | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.24 Comm | 0.14588 | 0.14588 | 0.14588 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.58453 | 0.58453 | 0.58453 | 0.0 | 0.77 Other | | 0.05372 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227590 ave 227590 max 227590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227590 Ave neighs/atom = 28.4488 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.228455602468, Press = -0.792898666657649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36344.9 -36344.9 -36688.245 -36688.245 332.07014 332.07014 159881.93 159881.93 -476.97536 -476.97536 62000 -36338.457 -36338.457 -36682.808 -36682.808 333.04333 333.04333 159797.78 159797.78 -119.53324 -119.53324 Loop time of 74.4138 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.671 hours/ns, 13.438 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.62 | 73.62 | 73.62 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084312 | 0.084312 | 0.084312 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67473 | 0.67473 | 0.67473 | 0.0 | 0.91 Other | | 0.03436 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227510 ave 227510 max 227510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227510 Ave neighs/atom = 28.4387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.22899646096, Press = -0.689569089931695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36338.457 -36338.457 -36682.808 -36682.808 333.04333 333.04333 159797.78 159797.78 -119.53324 -119.53324 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 Loop time of 70.936 on 1 procs for 1000 steps with 8000 atoms Performance: 1.218 ns/day, 19.704 hours/ns, 14.097 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.044 | 70.044 | 70.044 | 0.0 | 98.74 Neigh | 0.036561 | 0.036561 | 0.036561 | 0.0 | 0.05 Comm | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.63398 | 0.63398 | 0.63398 | 0.0 | 0.89 Other | | 0.09543 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227584 ave 227584 max 227584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227584 Ave neighs/atom = 28.448 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.227212106852, Press = -0.450344521727291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36341.487 -36341.487 -36682.664 -36682.664 329.9743 329.9743 159762.79 159762.79 242.32601 242.32601 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 Loop time of 70.8875 on 1 procs for 1000 steps with 8000 atoms Performance: 1.219 ns/day, 19.691 hours/ns, 14.107 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.926 | 69.926 | 69.926 | 0.0 | 98.64 Neigh | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.23 Comm | 0.067004 | 0.067004 | 0.067004 | 0.0 | 0.09 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.67736 | 0.67736 | 0.67736 | 0.0 | 0.96 Other | | 0.05492 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227446 ave 227446 max 227446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227446 Ave neighs/atom = 28.4307 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.214245167556, Press = -0.501516387088738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36351.764 -36351.764 -36690.449 -36690.449 327.56276 327.56276 159781.84 159781.84 249.13778 249.13778 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 Loop time of 70.3805 on 1 procs for 1000 steps with 8000 atoms Performance: 1.228 ns/day, 19.550 hours/ns, 14.208 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.367 | 69.367 | 69.367 | 0.0 | 98.56 Neigh | 0.19789 | 0.19789 | 0.19789 | 0.0 | 0.28 Comm | 0.065836 | 0.065836 | 0.065836 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65616 | 0.65616 | 0.65616 | 0.0 | 0.93 Other | | 0.09401 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227548 ave 227548 max 227548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227548 Ave neighs/atom = 28.4435 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192458095539, Press = -1.14050251272769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36336.747 -36336.747 -36685.372 -36685.372 337.17635 337.17635 159762.78 159762.78 249.65384 249.65384 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 Loop time of 67.1481 on 1 procs for 1000 steps with 8000 atoms Performance: 1.287 ns/day, 18.652 hours/ns, 14.892 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.401 | 66.401 | 66.401 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.16 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.6067 | 0.6067 | 0.6067 | 0.0 | 0.90 Other | | 0.03474 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227678 ave 227678 max 227678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227678 Ave neighs/atom = 28.4597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201356258124, Press = -0.848315502135495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36337.308 -36337.308 -36686.181 -36686.181 337.41706 337.41706 159699.25 159699.25 489.74208 489.74208 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 Loop time of 66.1208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.367 hours/ns, 15.124 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.422 | 65.422 | 65.422 | 0.0 | 98.94 Neigh | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.06 Comm | 0.066146 | 0.066146 | 0.066146 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.51672 | 0.51672 | 0.51672 | 0.0 | 0.78 Other | | 0.07508 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227666 ave 227666 max 227666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227666 Ave neighs/atom = 28.4582 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221469077885, Press = -0.732607172516853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36345.186 -36345.186 -36692.325 -36692.325 335.74015 335.74015 159836.73 159836.73 -494.50956 -494.50956 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 Loop time of 67.6533 on 1 procs for 1000 steps with 8000 atoms Performance: 1.277 ns/day, 18.793 hours/ns, 14.781 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.695 | 66.695 | 66.695 | 0.0 | 98.58 Neigh | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.30 Comm | 0.12638 | 0.12638 | 0.12638 | 0.0 | 0.19 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59641 | 0.59641 | 0.59641 | 0.0 | 0.88 Other | | 0.03445 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227654 ave 227654 max 227654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227654 Ave neighs/atom = 28.4567 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230625522311, Press = -0.508201090028977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36336.59 -36336.59 -36683.801 -36683.801 335.80946 335.80946 159788.21 159788.21 -63.790194 -63.790194 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 Loop time of 67.2045 on 1 procs for 1000 steps with 8000 atoms Performance: 1.286 ns/day, 18.668 hours/ns, 14.880 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.406 | 66.406 | 66.406 | 0.0 | 98.81 Neigh | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.12 Comm | 0.086434 | 0.086434 | 0.086434 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53733 | 0.53733 | 0.53733 | 0.0 | 0.80 Other | | 0.09477 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5069 ave 5069 max 5069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227676 ave 227676 max 227676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227676 Ave neighs/atom = 28.4595 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.225072159703, Press = -0.792344627581992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36342.565 -36342.565 -36687.456 -36687.456 333.5657 333.5657 159793.65 159793.65 171.47567 171.47567 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 Loop time of 65.9598 on 1 procs for 1000 steps with 8000 atoms Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.196 | 65.196 | 65.196 | 0.0 | 98.84 Neigh | 0.22596 | 0.22596 | 0.22596 | 0.0 | 0.34 Comm | 0.046593 | 0.046593 | 0.046593 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39652 | 0.39652 | 0.39652 | 0.0 | 0.60 Other | | 0.09451 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227680 ave 227680 max 227680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227680 Ave neighs/atom = 28.46 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243821580171, Press = -0.237661620083491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36332.841 -36332.841 -36679.824 -36679.824 335.58849 335.58849 159718.52 159718.52 460.38766 460.38766 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 Loop time of 66.5811 on 1 procs for 1000 steps with 8000 atoms Performance: 1.298 ns/day, 18.495 hours/ns, 15.019 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.651 | 65.651 | 65.651 | 0.0 | 98.60 Neigh | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.24 Comm | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.58736 | 0.58736 | 0.58736 | 0.0 | 0.88 Other | | 0.05416 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5043 ave 5043 max 5043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.4183 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255485834526, Press = -0.967441706891525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36347.417 -36347.417 -36689.563 -36689.563 330.91095 330.91095 159717.38 159717.38 303.13539 303.13539 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 Loop time of 77.1644 on 1 procs for 1000 steps with 8000 atoms Performance: 1.120 ns/day, 21.435 hours/ns, 12.959 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.103 | 76.103 | 76.103 | 0.0 | 98.62 Neigh | 0.25547 | 0.25547 | 0.25547 | 0.0 | 0.33 Comm | 0.085394 | 0.085394 | 0.085394 | 0.0 | 0.11 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.66711 | 0.66711 | 0.66711 | 0.0 | 0.86 Other | | 0.05306 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5078 ave 5078 max 5078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227796 ave 227796 max 227796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227796 Ave neighs/atom = 28.4745 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.241186680306, Press = -0.246066549419156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36339.88 -36339.88 -36679.585 -36679.585 328.55046 328.55046 159711.19 159711.19 136.58887 136.58887 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 Loop time of 75.8993 on 1 procs for 1000 steps with 8000 atoms Performance: 1.138 ns/day, 21.083 hours/ns, 13.175 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.975 | 74.975 | 74.975 | 0.0 | 98.78 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.16 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59279 | 0.59279 | 0.59279 | 0.0 | 0.78 Other | | 0.09697 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227692 ave 227692 max 227692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227692 Ave neighs/atom = 28.4615 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.221948842085, Press = -0.371739890779609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.611 | 4.611 | 4.611 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36348.594 -36348.594 -36687.229 -36687.229 327.51538 327.51538 159774.11 159774.11 89.600152 89.600152 74000 -36338.69 -36338.69 -36683.175 -36683.175 333.17261 333.17261 159834.32 159834.32 -442.0922 -442.0922 Loop time of 77.8607 on 1 procs for 1000 steps with 8000 atoms Performance: 1.110 ns/day, 21.628 hours/ns, 12.843 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.725 | 76.725 | 76.725 | 0.0 | 98.54 Neigh | 0.24174 | 0.24174 | 0.24174 | 0.0 | 0.31 Comm | 0.065417 | 0.065417 | 0.065417 | 0.0 | 0.08 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.75542 | 0.75542 | 0.75542 | 0.0 | 0.97 Other | | 0.07346 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5079 ave 5079 max 5079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227834 ave 227834 max 227834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227834 Ave neighs/atom = 28.4793 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 159810.282904246 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0