# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199994325637833*${_u_distance} variable latticeconst_converted equal 3.5199994325637833*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999943256378 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000512123 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinFarkasMehl_1999_Ni__MO_400591584784_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.1869077182 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*${_u_distance}) variable V0_metal equal 43614.1869077182/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.1869077182*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.1869077182 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.187 43614.187 3964.2462 3964.2462 1000 -17479.779 -17479.779 -17644.471 -17644.471 318.6077 318.6077 44174.069 44174.069 -2320.7704 -2320.7704 Loop time of 42.2306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.680 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.58 | 41.58 | 41.58 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073003 | 0.073003 | 0.073003 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.51561 | 0.51561 | 0.51561 | 0.0 | 1.22 Other | | 0.06147 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17479.779 -17479.779 -17644.471 -17644.471 318.6077 318.6077 44174.069 44174.069 -2320.7704 -2320.7704 2000 -17482.056 -17482.056 -17642.94 -17642.94 311.24032 311.24032 44104.174 44104.174 1140.6098 1140.6098 Loop time of 42.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.445 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.049 | 42.049 | 42.049 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41005 | 0.41005 | 0.41005 | 0.0 | 0.96 Other | | 0.02149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714604 ave 714604 max 714604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714604 Ave neighs/atom = 178.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17482.056 -17482.056 -17642.94 -17642.94 311.24032 311.24032 44104.174 44104.174 1140.6098 1140.6098 3000 -17487.315 -17487.315 -17645.472 -17645.472 305.96661 305.96661 44110.401 44110.401 446.14908 446.14908 Loop time of 42.966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.935 hours/ns, 23.274 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.328 | 42.328 | 42.328 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13658 | 0.13658 | 0.13658 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4802 | 0.4802 | 0.4802 | 0.0 | 1.12 Other | | 0.02156 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715870 ave 715870 max 715870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715870 Ave neighs/atom = 178.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.315 -17487.315 -17645.472 -17645.472 305.96661 305.96661 44110.401 44110.401 446.14908 446.14908 4000 -17479.484 -17479.484 -17643.221 -17643.221 316.76172 316.76172 44132.367 44132.367 -290.93761 -290.93761 Loop time of 44.0566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.238 hours/ns, 22.698 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.301 | 43.301 | 43.301 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58074 | 0.58074 | 0.58074 | 0.0 | 1.32 Other | | 0.04173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715626 ave 715626 max 715626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715626 Ave neighs/atom = 178.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17479.484 -17479.484 -17643.221 -17643.221 316.76172 316.76172 44132.367 44132.367 -290.93761 -290.93761 5000 -17488.044 -17488.044 -17646.991 -17646.991 307.49329 307.49329 44098.576 44098.576 848.01164 848.01164 Loop time of 43.3898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.047 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.835 | 42.835 | 42.835 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36052 | 0.36052 | 0.36052 | 0.0 | 0.83 Other | | 0.02147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715630 ave 715630 max 715630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715630 Ave neighs/atom = 178.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 309.997623029627, Press = -370.972790040535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17488.044 -17488.044 -17646.991 -17646.991 307.49329 307.49329 44098.576 44098.576 848.01164 848.01164 6000 -17481.729 -17481.729 -17641.008 -17641.008 308.135 308.135 44138.554 44138.554 -499.91953 -499.91953 Loop time of 44.1163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.255 hours/ns, 22.667 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.554 | 43.554 | 43.554 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31739 | 0.31739 | 0.31739 | 0.0 | 0.72 Other | | 0.1114 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715864 ave 715864 max 715864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715864 Ave neighs/atom = 178.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.151023187113, Press = 19.9954437248724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17481.729 -17481.729 -17641.008 -17641.008 308.135 308.135 44138.554 44138.554 -499.91953 -499.91953 7000 -17483.804 -17483.804 -17644.828 -17644.828 311.51155 311.51155 44100.975 44100.975 974.89192 974.89192 Loop time of 44.5295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.369 hours/ns, 22.457 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.818 | 43.818 | 43.818 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55556 | 0.55556 | 0.55556 | 0.0 | 1.25 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715996 ave 715996 max 715996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715996 Ave neighs/atom = 178.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854283447519, Press = -48.7020895242142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17483.804 -17483.804 -17644.828 -17644.828 311.51155 311.51155 44100.975 44100.975 974.89192 974.89192 8000 -17485.985 -17485.985 -17644.202 -17644.202 306.08029 306.08029 44118.544 44118.544 257.87968 257.87968 Loop time of 43.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.108 hours/ns, 22.941 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.866 | 42.866 | 42.866 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.53868 | 0.53868 | 0.53868 | 0.0 | 1.24 Other | | 0.06181 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716236 ave 716236 max 716236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716236 Ave neighs/atom = 179.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377298570917, Press = 13.0412979731788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17485.985 -17485.985 -17644.202 -17644.202 306.08029 306.08029 44118.544 44118.544 257.87968 257.87968 9000 -17485.68 -17485.68 -17643.814 -17643.814 305.92063 305.92063 44113.826 44113.826 476.57292 476.57292 Loop time of 44.6877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.413 hours/ns, 22.378 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.945 | 43.945 | 43.945 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19335 | 0.19335 | 0.19335 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50814 | 0.50814 | 0.50814 | 0.0 | 1.14 Other | | 0.04146 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715860 ave 715860 max 715860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715860 Ave neighs/atom = 178.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.107811725597, Press = -11.2421022592451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17485.68 -17485.68 -17643.814 -17643.814 305.92063 305.92063 44113.826 44113.826 476.57292 476.57292 10000 -17486.133 -17486.133 -17648.799 -17648.799 314.68991 314.68991 44106.82 44106.82 237.17057 237.17057 Loop time of 49.9193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.866 hours/ns, 20.032 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.069 | 49.069 | 49.069 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17323 | 0.17323 | 0.17323 | 0.0 | 0.35 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.62553 | 0.62553 | 0.62553 | 0.0 | 1.25 Other | | 0.05151 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715842 ave 715842 max 715842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715842 Ave neighs/atom = 178.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.122459294081, Press = 2.31962039357206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17486.133 -17486.133 -17648.799 -17648.799 314.68991 314.68991 44106.82 44106.82 237.17057 237.17057 11000 -17479.511 -17479.511 -17642.698 -17642.698 315.69519 315.69519 44143.316 44143.316 -823.50018 -823.50018 Loop time of 51.012 on 1 procs for 1000 steps with 4000 atoms Performance: 1.694 ns/day, 14.170 hours/ns, 19.603 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.321 | 50.321 | 50.321 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093526 | 0.093526 | 0.093526 | 0.0 | 0.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.496 | 0.496 | 0.496 | 0.0 | 0.97 Other | | 0.1016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715688 ave 715688 max 715688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715688 Ave neighs/atom = 178.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.504920266235, Press = -9.22341910824399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17479.511 -17479.511 -17642.698 -17642.698 315.69519 315.69519 44143.316 44143.316 -823.50018 -823.50018 12000 -17483.36 -17483.36 -17647.649 -17647.649 317.8286 317.8286 44088.809 44088.809 1229.1952 1229.1952 Loop time of 50.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.021 hours/ns, 19.812 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.765 | 49.765 | 49.765 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21341 | 0.21341 | 0.21341 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47486 | 0.47486 | 0.47486 | 0.0 | 0.94 Other | | 0.02149 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715872 ave 715872 max 715872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715872 Ave neighs/atom = 178.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.587735855473, Press = 1.67292275174727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17483.36 -17483.36 -17647.649 -17647.649 317.8286 317.8286 44088.809 44088.809 1229.1952 1229.1952 13000 -17485.772 -17485.772 -17644.621 -17644.621 307.30455 307.30455 44163.476 44163.476 -2104.5593 -2104.5593 Loop time of 50.821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.117 hours/ns, 19.677 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.925 | 49.925 | 49.925 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59079 | 0.59079 | 0.59079 | 0.0 | 1.16 Other | | 0.08168 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716200 ave 716200 max 716200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716200 Ave neighs/atom = 179.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.78605858122, Press = -10.3990182045876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17485.772 -17485.772 -17644.621 -17644.621 307.30455 307.30455 44163.476 44163.476 -2104.5593 -2104.5593 14000 -17483.049 -17483.049 -17642.966 -17642.966 309.37076 309.37076 44069.486 44069.486 2819.7965 2819.7965 Loop time of 50.3996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.000 hours/ns, 19.841 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.618 | 49.618 | 49.618 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56663 | 0.56663 | 0.56663 | 0.0 | 1.12 Other | | 0.04162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715168 ave 715168 max 715168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715168 Ave neighs/atom = 178.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.704424014449, Press = 4.93003573831979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17483.049 -17483.049 -17642.966 -17642.966 309.37076 309.37076 44069.486 44069.486 2819.7965 2819.7965 15000 -17486.421 -17486.421 -17647.127 -17647.127 310.89669 310.89669 44143.956 44143.956 -1319.1014 -1319.1014 Loop time of 50.3158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.977 hours/ns, 19.874 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.638 | 49.638 | 49.638 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47702 | 0.47702 | 0.47702 | 0.0 | 0.95 Other | | 0.08163 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716506 ave 716506 max 716506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716506 Ave neighs/atom = 179.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.597026021847, Press = -4.77534141138802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17486.421 -17486.421 -17647.127 -17647.127 310.89669 310.89669 44143.956 44143.956 -1319.1014 -1319.1014 16000 -17481.366 -17481.366 -17642.808 -17642.808 312.32141 312.32141 44118.542 44118.542 393.23792 393.23792 Loop time of 50.8099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.114 hours/ns, 19.681 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.917 | 49.917 | 49.917 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36494 | 0.36494 | 0.36494 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46622 | 0.46622 | 0.46622 | 0.0 | 0.92 Other | | 0.06171 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715108 ave 715108 max 715108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715108 Ave neighs/atom = 178.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.622361264129, Press = 0.744273611301539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17481.366 -17481.366 -17642.808 -17642.808 312.32141 312.32141 44118.542 44118.542 393.23792 393.23792 17000 -17486.451 -17486.451 -17646.746 -17646.746 310.1023 310.1023 44113.608 44113.608 2.746848 2.746848 Loop time of 49.7851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.829 hours/ns, 20.086 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.743 | 48.743 | 48.743 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23327 | 0.23327 | 0.23327 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.6567 | 0.6567 | 0.6567 | 0.0 | 1.32 Other | | 0.1517 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715900 ave 715900 max 715900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715900 Ave neighs/atom = 178.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.710151181824, Press = -5.40678397886852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17486.451 -17486.451 -17646.746 -17646.746 310.1023 310.1023 44113.608 44113.608 2.746848 2.746848 18000 -17479.514 -17479.514 -17643.804 -17643.804 317.83057 317.83057 44139.632 44139.632 -657.46729 -657.46729 Loop time of 51.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.425 hours/ns, 19.257 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.257 | 51.257 | 51.257 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42656 | 0.42656 | 0.42656 | 0.0 | 0.82 Other | | 0.05175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715962 ave 715962 max 715962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715962 Ave neighs/atom = 178.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.821187856803, Press = 3.27907240101057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17479.514 -17479.514 -17643.804 -17643.804 317.83057 317.83057 44139.632 44139.632 -657.46729 -657.46729 19000 -17482.275 -17482.275 -17644.16 -17644.16 313.17645 313.17645 44099.442 44099.442 1130.9907 1130.9907 Loop time of 50.2439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.957 hours/ns, 19.903 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.622 | 49.622 | 49.622 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093427 | 0.093427 | 0.093427 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4669 | 0.4669 | 0.4669 | 0.0 | 0.93 Other | | 0.06172 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715542 ave 715542 max 715542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715542 Ave neighs/atom = 178.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.797230581927, Press = -6.75802190153613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17482.275 -17482.275 -17644.16 -17644.16 313.17645 313.17645 44099.442 44099.442 1130.9907 1130.9907 20000 -17484.295 -17484.295 -17645.997 -17645.997 312.82311 312.82311 44136.233 44136.233 -746.45437 -746.45437 Loop time of 50.0227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.991 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.46 | 49.46 | 49.46 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42808 | 0.42808 | 0.42808 | 0.0 | 0.86 Other | | 0.02156 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716142 ave 716142 max 716142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716142 Ave neighs/atom = 179.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.767202572044, Press = 1.68330607740776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17484.295 -17484.295 -17645.997 -17645.997 312.82311 312.82311 44136.233 44136.233 -746.45437 -746.45437 21000 -17482.948 -17482.948 -17645.788 -17645.788 315.02482 315.02482 44109.41 44109.41 509.75173 509.75173 Loop time of 48.5587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.489 hours/ns, 20.594 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.939 | 47.939 | 47.939 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49534 | 0.49534 | 0.49534 | 0.0 | 1.02 Other | | 0.02136 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715344 ave 715344 max 715344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715344 Ave neighs/atom = 178.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.823857305379, Press = -2.5695839138464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17482.948 -17482.948 -17645.788 -17645.788 315.02482 315.02482 44109.41 44109.41 509.75173 509.75173 22000 -17481.366 -17481.366 -17643.728 -17643.728 314.10009 314.10009 44137.076 44137.076 -706.05967 -706.05967 Loop time of 47.6173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.227 hours/ns, 21.001 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.675 | 46.675 | 46.675 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22392 | 0.22392 | 0.22392 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.62686 | 0.62686 | 0.62686 | 0.0 | 1.32 Other | | 0.09175 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715814 ave 715814 max 715814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715814 Ave neighs/atom = 178.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.796386435258, Press = -0.14705611960575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17481.366 -17481.366 -17643.728 -17643.728 314.10009 314.10009 44137.076 44137.076 -706.05967 -706.05967 23000 -17479.762 -17479.762 -17642.37 -17642.37 314.57652 314.57652 44098.64 44098.64 1205.5492 1205.5492 Loop time of 49.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.403 | 48.403 | 48.403 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16483 | 0.16483 | 0.16483 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48675 | 0.48675 | 0.48675 | 0.0 | 0.99 Other | | 0.1217 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715746 ave 715746 max 715746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715746 Ave neighs/atom = 178.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.774667457791, Press = -1.51308139645389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17479.762 -17479.762 -17642.37 -17642.37 314.57652 314.57652 44098.64 44098.64 1205.5492 1205.5492 24000 -17485.961 -17485.961 -17646.105 -17646.105 309.80878 309.80878 44160.434 44160.434 -2111.1524 -2111.1524 Loop time of 48.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.597 hours/ns, 20.429 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.256 | 48.256 | 48.256 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53522 | 0.53522 | 0.53522 | 0.0 | 1.09 Other | | 0.03511 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716422 ave 716422 max 716422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716422 Ave neighs/atom = 179.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.735287296745, Press = -0.529195346140226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17485.961 -17485.961 -17646.105 -17646.105 309.80878 309.80878 44160.434 44160.434 -2111.1524 -2111.1524 25000 -17481.528 -17481.528 -17646.364 -17646.364 318.88482 318.88482 44095.351 44095.351 1452.8903 1452.8903 Loop time of 46.3804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.883 hours/ns, 21.561 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.587 | 45.587 | 45.587 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56972 | 0.56972 | 0.56972 | 0.0 | 1.23 Other | | 0.1209 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715080 ave 715080 max 715080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715080 Ave neighs/atom = 178.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.641698249783, Press = -1.63188908665205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17481.528 -17481.528 -17646.364 -17646.364 318.88482 318.88482 44095.351 44095.351 1452.8903 1452.8903 26000 -17489.005 -17489.005 -17649.339 -17649.339 310.17751 310.17751 44148.061 44148.061 -1782.959 -1782.959 Loop time of 49.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.162 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.716 | 48.716 | 48.716 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55622 | 0.55622 | 0.55622 | 0.0 | 1.12 Other | | 0.1318 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715776 ave 715776 max 715776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715776 Ave neighs/atom = 178.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544321548011, Press = -0.369052319158576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17489.005 -17489.005 -17649.339 -17649.339 310.17751 310.17751 44148.061 44148.061 -1782.959 -1782.959 27000 -17482.066 -17482.066 -17642.389 -17642.389 310.15539 310.15539 44077.912 44077.912 2526.4424 2526.4424 Loop time of 47.421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.173 hours/ns, 21.088 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.707 | 46.707 | 46.707 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53854 | 0.53854 | 0.53854 | 0.0 | 1.14 Other | | 0.06173 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714810 ave 714810 max 714810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714810 Ave neighs/atom = 178.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.499274454772, Press = -1.76237413146171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17482.066 -17482.066 -17642.389 -17642.389 310.15539 310.15539 44077.912 44077.912 2526.4424 2526.4424 28000 -17481.044 -17481.044 -17642.339 -17642.339 312.03556 312.03556 44215.527 44215.527 -4272.2353 -4272.2353 Loop time of 47.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.113 hours/ns, 21.184 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.685 | 46.685 | 46.685 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13343 | 0.13343 | 0.13343 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34544 | 0.34544 | 0.34544 | 0.0 | 0.73 Other | | 0.04158 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716334 ave 716334 max 716334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716334 Ave neighs/atom = 179.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507026721382, Press = 0.505758718268085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17481.044 -17481.044 -17642.339 -17642.339 312.03556 312.03556 44215.527 44215.527 -4272.2353 -4272.2353 29000 -17486.997 -17486.997 -17645.764 -17645.764 307.14617 307.14617 44075.555 44075.555 2180.8366 2180.8366 Loop time of 47.2387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.122 hours/ns, 21.169 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.53 | 46.53 | 46.53 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17476 | 0.17476 | 0.17476 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4526 | 0.4526 | 0.4526 | 0.0 | 0.96 Other | | 0.08168 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714574 ave 714574 max 714574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714574 Ave neighs/atom = 178.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544468531127, Press = -1.09692170218061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17486.997 -17486.997 -17645.764 -17645.764 307.14617 307.14617 44075.555 44075.555 2180.8366 2180.8366 30000 -17479.7 -17479.7 -17645.574 -17645.574 320.89555 320.89555 44152.137 44152.137 -1522.5655 -1522.5655 Loop time of 46.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.027 hours/ns, 21.323 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.166 | 46.166 | 46.166 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51899 | 0.51899 | 0.51899 | 0.0 | 1.11 Other | | 0.06136 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716260 ave 716260 max 716260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716260 Ave neighs/atom = 179.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.56430045616, Press = 0.0297172304993095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17479.7 -17479.7 -17645.574 -17645.574 320.89555 320.89555 44152.137 44152.137 -1522.5655 -1522.5655 31000 -17484.76 -17484.76 -17645.722 -17645.722 311.39334 311.39334 44093.242 44093.242 1410.6817 1410.6817 Loop time of 46.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.935 hours/ns, 21.475 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.002 | 46.002 | 46.002 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3449 | 0.3449 | 0.3449 | 0.0 | 0.74 Other | | 0.1016 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715130 ave 715130 max 715130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715130 Ave neighs/atom = 178.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.579630244097, Press = -1.26763063860191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17484.76 -17484.76 -17645.722 -17645.722 311.39334 311.39334 44093.242 44093.242 1410.6817 1410.6817 32000 -17482.374 -17482.374 -17644.65 -17644.65 313.93387 313.93387 44158.666 44158.666 -1833.2253 -1833.2253 Loop time of 43.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.758 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.237 | 43.237 | 43.237 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.06 Other | | 0.05451 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715884 ave 715884 max 715884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715884 Ave neighs/atom = 178.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.568347480502, Press = 0.45197027230062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17482.374 -17482.374 -17644.65 -17644.65 313.93387 313.93387 44158.666 44158.666 -1833.2253 -1833.2253 33000 -17488.302 -17488.302 -17651.007 -17651.007 314.76365 314.76365 44064.454 44064.454 2179.9871 2179.9871 Loop time of 43.6444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.912 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.904 | 42.904 | 42.904 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52548 | 0.52548 | 0.52548 | 0.0 | 1.20 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715272 ave 715272 max 715272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715272 Ave neighs/atom = 178.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.494153806005, Press = -2.34938924169251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17488.302 -17488.302 -17651.007 -17651.007 314.76365 314.76365 44064.454 44064.454 2179.9871 2179.9871 34000 -17485.349 -17485.349 -17645.489 -17645.489 309.80101 309.80101 44141.33 44141.33 -1105.2977 -1105.2977 Loop time of 44.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.354 hours/ns, 22.484 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.661 | 43.661 | 43.661 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.59821 | 0.59821 | 0.59821 | 0.0 | 1.35 Other | | 0.08158 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715854 ave 715854 max 715854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715854 Ave neighs/atom = 178.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519602464994, Press = 0.480722214402243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17485.349 -17485.349 -17645.489 -17645.489 309.80101 309.80101 44141.33 44141.33 -1105.2977 -1105.2977 35000 -17483.383 -17483.383 -17646.674 -17646.674 315.89857 315.89857 44102.711 44102.711 768.34377 768.34377 Loop time of 44.4893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.358 hours/ns, 22.477 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.795 | 43.795 | 43.795 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16554 | 0.16554 | 0.16554 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.48647 | 0.48647 | 0.48647 | 0.0 | 1.09 Other | | 0.04253 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715370 ave 715370 max 715370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715370 Ave neighs/atom = 178.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527749265594, Press = -0.876709727428295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17483.383 -17483.383 -17646.674 -17646.674 315.89857 315.89857 44102.711 44102.711 768.34377 768.34377 36000 -17484.281 -17484.281 -17644.696 -17644.696 310.33315 310.33315 44134.153 44134.153 -562.1264 -562.1264 Loop time of 42.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.688 hours/ns, 23.766 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.426 | 41.426 | 41.426 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.49599 | 0.49599 | 0.49599 | 0.0 | 1.18 Other | | 0.02162 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715850 ave 715850 max 715850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715850 Ave neighs/atom = 178.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.514796221434, Press = -0.145625673182953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17484.281 -17484.281 -17644.696 -17644.696 310.33315 310.33315 44134.153 44134.153 -562.1264 -562.1264 37000 -17480.262 -17480.262 -17644.68 -17644.68 318.07726 318.07726 44082.043 44082.043 2097.8687 2097.8687 Loop time of 42.184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.725 | 41.725 | 41.725 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092163 | 0.092163 | 0.092163 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32544 | 0.32544 | 0.32544 | 0.0 | 0.77 Other | | 0.04137 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715354 ave 715354 max 715354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715354 Ave neighs/atom = 178.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.497854047955, Press = -0.856823045956691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17480.262 -17480.262 -17644.68 -17644.68 318.07726 318.07726 44082.043 44082.043 2097.8687 2097.8687 38000 -17486.251 -17486.251 -17646.376 -17646.376 309.77432 309.77432 44209.417 44209.417 -4481.918 -4481.918 Loop time of 43.366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.046 hours/ns, 23.060 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.907 | 42.907 | 42.907 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072975 | 0.072975 | 0.072975 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36482 | 0.36482 | 0.36482 | 0.0 | 0.84 Other | | 0.02145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716196 ave 716196 max 716196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716196 Ave neighs/atom = 179.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506816049427, Press = -0.0284075488048789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17486.251 -17486.251 -17646.376 -17646.376 309.77432 309.77432 44209.417 44209.417 -4481.918 -4481.918 39000 -17478.686 -17478.686 -17646.617 -17646.617 324.87299 324.87299 44068.583 44068.583 2747.2092 2747.2092 Loop time of 43.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.135 hours/ns, 22.891 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.018 | 43.018 | 43.018 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47286 | 0.47286 | 0.47286 | 0.0 | 1.08 Other | | 0.06177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714352 ave 714352 max 714352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714352 Ave neighs/atom = 178.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.525746315905, Press = -0.584515827274713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17478.686 -17478.686 -17646.617 -17646.617 324.87299 324.87299 44068.583 44068.583 2747.2092 2747.2092 40000 -17485.007 -17485.007 -17647.152 -17647.152 313.67978 313.67978 44154.123 44154.123 -1840.32 -1840.32 Loop time of 42.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.867 hours/ns, 23.408 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.034 | 42.034 | 42.034 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1908 | 0.1908 | 0.1908 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47527 | 0.47527 | 0.47527 | 0.0 | 1.11 Other | | 0.02125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715964 ave 715964 max 715964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715964 Ave neighs/atom = 178.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.567642072758, Press = -0.322937621218516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17485.007 -17485.007 -17647.152 -17647.152 313.67978 313.67978 44154.123 44154.123 -1840.32 -1840.32 41000 -17479.786 -17479.786 -17641.926 -17641.926 313.67078 313.67078 44090.097 44090.097 2026.1987 2026.1987 Loop time of 42.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.768 hours/ns, 23.605 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.765 | 41.765 | 41.765 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42472 | 0.42472 | 0.42472 | 0.0 | 1.00 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715148 ave 715148 max 715148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715148 Ave neighs/atom = 178.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.580636228327, Press = 0.0220085677836569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17479.786 -17479.786 -17641.926 -17641.926 313.67078 313.67078 44090.097 44090.097 2026.1987 2026.1987 42000 -17484.358 -17484.358 -17645.373 -17645.373 311.49558 311.49558 44139.748 44139.748 -1044.0933 -1044.0933 Loop time of 42.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.739 hours/ns, 23.663 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.634 | 41.634 | 41.634 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15309 | 0.15309 | 0.15309 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 0.88 Other | | 0.1016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716598 ave 716598 max 716598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716598 Ave neighs/atom = 179.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.595181493398, Press = -0.302628927460385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17484.358 -17484.358 -17645.373 -17645.373 311.49558 311.49558 44139.748 44139.748 -1044.0933 -1044.0933 43000 -17485.997 -17485.997 -17645.583 -17645.583 308.73092 308.73092 44065.756 44065.756 2539.9812 2539.9812 Loop time of 41.4077 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.502 hours/ns, 24.150 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.829 | 40.829 | 40.829 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 0.88 Other | | 0.1005 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715728 ave 715728 max 715728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715728 Ave neighs/atom = 178.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.57828137438, Press = -0.473685512178675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17485.997 -17485.997 -17645.583 -17645.583 308.73092 308.73092 44065.756 44065.756 2539.9812 2539.9812 44000 -17481.787 -17481.787 -17646.4 -17646.4 318.45562 318.45562 44180.87 44180.87 -3195.9727 -3195.9727 Loop time of 44.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.385 hours/ns, 22.429 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.024 | 44.024 | 44.024 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093741 | 0.093741 | 0.093741 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42608 | 0.42608 | 0.42608 | 0.0 | 0.96 Other | | 0.04159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716788 ave 716788 max 716788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716788 Ave neighs/atom = 179.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.558066785598, Press = -0.456949968528528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17481.787 -17481.787 -17646.4 -17646.4 318.45562 318.45562 44180.87 44180.87 -3195.9727 -3195.9727 45000 -17484.168 -17484.168 -17646.148 -17646.148 313.36086 313.36086 44069.696 44069.696 2127.3127 2127.3127 Loop time of 41.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.647 hours/ns, 23.849 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.404 | 41.404 | 41.404 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29205 | 0.29205 | 0.29205 | 0.0 | 0.70 Other | | 0.1014 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715028 ave 715028 max 715028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715028 Ave neighs/atom = 178.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.550357187741, Press = -0.240911005808885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17484.168 -17484.168 -17646.148 -17646.148 313.36086 313.36086 44069.696 44069.696 2127.3127 2127.3127 46000 -17481.049 -17481.049 -17646.719 -17646.719 320.50091 320.50091 44150.541 44150.541 -1590.9742 -1590.9742 Loop time of 41.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.642 hours/ns, 23.861 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.139 | 41.139 | 41.139 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15359 | 0.15359 | 0.15359 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57621 | 0.57621 | 0.57621 | 0.0 | 1.37 Other | | 0.04168 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716690 ave 716690 max 716690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716690 Ave neighs/atom = 179.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.594720496911, Press = -0.60664967531575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17481.049 -17481.049 -17646.719 -17646.719 320.50091 320.50091 44150.541 44150.541 -1590.9742 -1590.9742 47000 -17482.851 -17482.851 -17646.576 -17646.576 316.73565 316.73565 44112.398 44112.398 232.43679 232.43679 Loop time of 39.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.485 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.558 | 38.558 | 38.558 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42561 | 0.42561 | 0.42561 | 0.0 | 1.08 Other | | 0.1419 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715228 ave 715228 max 715228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715228 Ave neighs/atom = 178.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.583199751769, Press = 0.0145942166566539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17482.851 -17482.851 -17646.576 -17646.576 316.73565 316.73565 44112.398 44112.398 232.43679 232.43679 48000 -17484.838 -17484.838 -17644.439 -17644.439 308.75845 308.75845 44132.505 44132.505 -541.23707 -541.23707 Loop time of 37.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.498 hours/ns, 26.460 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.254 | 37.254 | 37.254 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092869 | 0.092869 | 0.092869 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38427 | 0.38427 | 0.38427 | 0.0 | 1.02 Other | | 0.06131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715982 ave 715982 max 715982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715982 Ave neighs/atom = 178.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.57346162999, Press = -0.902671811033856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17484.838 -17484.838 -17644.439 -17644.439 308.75845 308.75845 44132.505 44132.505 -541.23707 -541.23707 49000 -17483.626 -17483.626 -17643.268 -17643.268 308.83659 308.83659 44096.243 44096.243 1345.1457 1345.1457 Loop time of 38.6965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.045 | 38.045 | 38.045 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47734 | 0.47734 | 0.47734 | 0.0 | 1.23 Other | | 0.06144 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715346 ave 715346 max 715346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715346 Ave neighs/atom = 178.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.521369617403, Press = 0.571396271589293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17483.626 -17483.626 -17643.268 -17643.268 308.83659 308.83659 44096.243 44096.243 1345.1457 1345.1457 50000 -17483.501 -17483.501 -17644.091 -17644.091 310.67364 310.67364 44149.982 44149.982 -1356.352 -1356.352 Loop time of 38.1444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.265 ns/day, 10.596 hours/ns, 26.216 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.455 | 37.455 | 37.455 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53695 | 0.53695 | 0.53695 | 0.0 | 1.41 Other | | 0.04151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716298 ave 716298 max 716298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716298 Ave neighs/atom = 179.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489157929054, Press = -1.91019336857273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17483.501 -17483.501 -17644.091 -17644.091 310.67364 310.67364 44149.982 44149.982 -1356.352 -1356.352 51000 -17484.256 -17484.256 -17645.91 -17645.91 312.73028 312.73028 44093.6 44093.6 1112.7128 1112.7128 Loop time of 37.5411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.965 | 36.965 | 36.965 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42386 | 0.42386 | 0.42386 | 0.0 | 1.13 Other | | 0.03951 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715352 ave 715352 max 715352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715352 Ave neighs/atom = 178.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461513702552, Press = 1.5854155465284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17484.256 -17484.256 -17645.91 -17645.91 312.73028 312.73028 44093.6 44093.6 1112.7128 1112.7128 52000 -17485.577 -17485.577 -17646.316 -17646.316 310.95988 310.95988 44133.105 44133.105 -618.89152 -618.89152 Loop time of 36.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.258 hours/ns, 27.080 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.387 | 36.387 | 36.387 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17304 | 0.17304 | 0.17304 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32516 | 0.32516 | 0.32516 | 0.0 | 0.88 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716174 ave 716174 max 716174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716174 Ave neighs/atom = 179.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459116533046, Press = -0.874667827541278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17485.577 -17485.577 -17646.316 -17646.316 310.95988 310.95988 44133.105 44133.105 -618.89152 -618.89152 53000 -17483.23 -17483.23 -17645.396 -17645.396 313.72068 313.72068 44117.591 44117.591 326.30798 326.30798 Loop time of 36.1533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.660 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.603 | 35.603 | 35.603 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 0.98 Other | | 0.08148 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715334 ave 715334 max 715334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715334 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43462318013, Press = 0.252569512179934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17483.23 -17483.23 -17645.396 -17645.396 313.72068 313.72068 44117.591 44117.591 326.30798 326.30798 54000 -17487.158 -17487.158 -17648.458 -17648.458 312.04606 312.04606 44116.461 44116.461 -256.90309 -256.90309 Loop time of 37.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.283 ns/day, 10.510 hours/ns, 26.429 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.197 | 37.197 | 37.197 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46595 | 0.46595 | 0.46595 | 0.0 | 1.23 Other | | 0.06159 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715620 ave 715620 max 715620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715620 Ave neighs/atom = 178.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.440105452831, Press = -0.902252321772614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17487.158 -17487.158 -17648.458 -17648.458 312.04606 312.04606 44116.461 44116.461 -256.90309 -256.90309 55000 -17485.49 -17485.49 -17647.973 -17647.973 314.33438 314.33438 44103.959 44103.959 428.83451 428.83451 Loop time of 44.8092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.058 | 44.058 | 44.058 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16352 | 0.16352 | 0.16352 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52561 | 0.52561 | 0.52561 | 0.0 | 1.17 Other | | 0.06157 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 178.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425644274843, Press = 0.690500485369225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17485.49 -17485.49 -17647.973 -17647.973 314.33438 314.33438 44103.959 44103.959 428.83451 428.83451 56000 -17483.633 -17483.633 -17644.753 -17644.753 311.69743 311.69743 44129.571 44129.571 -567.91238 -567.91238 Loop time of 43.2358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.010 hours/ns, 23.129 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.528 | 42.528 | 42.528 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19921 | 0.19921 | 0.19921 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.46662 | 0.46662 | 0.46662 | 0.0 | 1.08 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716022 ave 716022 max 716022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716022 Ave neighs/atom = 179.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.423631805293, Press = -1.82177216454758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17483.633 -17483.633 -17644.753 -17644.753 311.69743 311.69743 44129.571 44129.571 -567.91238 -567.91238 57000 -17486.614 -17486.614 -17644.585 -17644.585 305.60673 305.60673 44096.88 44096.88 1057.1745 1057.1745 Loop time of 42.899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.014 ns/day, 11.916 hours/ns, 23.311 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.266 | 42.266 | 42.266 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17361 | 0.17361 | 0.17361 | 0.0 | 0.40 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.41784 | 0.41784 | 0.41784 | 0.0 | 0.97 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715836 ave 715836 max 715836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715836 Ave neighs/atom = 178.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417324666211, Press = 0.754506596897691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17486.614 -17486.614 -17644.585 -17644.585 305.60673 305.60673 44096.88 44096.88 1057.1745 1057.1745 58000 -17484.342 -17484.342 -17647.405 -17647.405 315.45634 315.45634 44134.197 44134.197 -956.02167 -956.02167 Loop time of 44.6408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.958 | 43.958 | 43.958 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19492 | 0.19492 | 0.19492 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44634 | 0.44634 | 0.44634 | 0.0 | 1.00 Other | | 0.04174 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716180 ave 716180 max 716180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716180 Ave neighs/atom = 179.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.396112600473, Press = -0.756047075337332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17484.342 -17484.342 -17647.405 -17647.405 315.45634 315.45634 44134.197 44134.197 -956.02167 -956.02167 59000 -17481.411 -17481.411 -17645.532 -17645.532 317.50373 317.50373 44095.477 44095.477 1214.5392 1214.5392 Loop time of 45.2002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.556 hours/ns, 22.124 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.383 | 44.383 | 44.383 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52218 | 0.52218 | 0.52218 | 0.0 | 1.16 Other | | 0.1617 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715572 ave 715572 max 715572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715572 Ave neighs/atom = 178.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357385366756, Press = 0.5121972083414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17481.411 -17481.411 -17645.532 -17645.532 317.50373 317.50373 44095.477 44095.477 1214.5392 1214.5392 60000 -17486.762 -17486.762 -17647.328 -17647.328 310.6249 310.6249 44174.509 44174.509 -2880.3756 -2880.3756 Loop time of 41.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.605 hours/ns, 23.936 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.178 | 41.178 | 41.178 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13332 | 0.13332 | 0.13332 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44513 | 0.44513 | 0.44513 | 0.0 | 1.07 Other | | 0.02174 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716216 ave 716216 max 716216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716216 Ave neighs/atom = 179.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.328590801329, Press = -1.76050513864449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17486.762 -17486.762 -17647.328 -17647.328 310.6249 310.6249 44174.509 44174.509 -2880.3756 -2880.3756 61000 -17479.785 -17479.785 -17646.049 -17646.049 321.64904 321.64904 44072.298 44072.298 2064.7563 2064.7563 Loop time of 41.485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.694 | 40.694 | 40.694 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55874 | 0.55874 | 0.55874 | 0.0 | 1.35 Other | | 0.08187 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714942 ave 714942 max 714942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714942 Ave neighs/atom = 178.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.319354800479, Press = 0.691225614925161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17479.785 -17479.785 -17646.049 -17646.049 321.64904 321.64904 44072.298 44072.298 2064.7563 2064.7563 62000 -17481.681 -17481.681 -17646.59 -17646.59 319.02606 319.02606 44143.733 44143.733 -1298.6902 -1298.6902 Loop time of 40.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.281 hours/ns, 24.624 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.861 | 39.861 | 39.861 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.43 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.49473 | 0.49473 | 0.49473 | 0.0 | 1.22 Other | | 0.08149 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716814 ave 716814 max 716814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716814 Ave neighs/atom = 179.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.301322586058, Press = -0.579953319949898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17481.681 -17481.681 -17646.59 -17646.59 319.02606 319.02606 44143.733 44143.733 -1298.6902 -1298.6902 63000 -17488.085 -17488.085 -17649.032 -17649.032 311.36414 311.36414 44099.899 44099.899 544.92197 544.92197 Loop time of 41.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.083 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.883 | 40.883 | 40.883 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15331 | 0.15331 | 0.15331 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 1.02 Other | | 0.0616 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715334 ave 715334 max 715334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715334 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.274037826137, Press = 0.217278977974567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17488.085 -17488.085 -17649.032 -17649.032 311.36414 311.36414 44099.899 44099.899 544.92197 544.92197 64000 -17481.422 -17481.422 -17643.62 -17643.62 313.78353 313.78353 44137.492 44137.492 -832.53337 -832.53337 Loop time of 40.664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.296 hours/ns, 24.592 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.007 | 40.007 | 40.007 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29365 | 0.29365 | 0.29365 | 0.0 | 0.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34152 | 0.34152 | 0.34152 | 0.0 | 0.84 Other | | 0.02171 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715526 ave 715526 max 715526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715526 Ave neighs/atom = 178.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247054102001, Press = -0.735232132158604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17481.422 -17481.422 -17643.62 -17643.62 313.78353 313.78353 44137.492 44137.492 -832.53337 -832.53337 65000 -17486.153 -17486.153 -17648.252 -17648.252 313.59272 313.59272 44069.299 44069.299 2250.2833 2250.2833 Loop time of 39.3146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.921 hours/ns, 25.436 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.693 | 38.693 | 38.693 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23335 | 0.23335 | 0.23335 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 0.88 Other | | 0.04162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715790 ave 715790 max 715790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715790 Ave neighs/atom = 178.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.229630991927, Press = 1.22528526995798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17486.153 -17486.153 -17648.252 -17648.252 313.59272 313.59272 44069.299 44069.299 2250.2833 2250.2833 66000 -17481.56 -17481.56 -17646.04 -17646.04 318.19749 318.19749 44160.679 44160.679 -2064.029 -2064.029 Loop time of 40.3546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.780 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.76 | 39.76 | 39.76 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39978 | 0.39978 | 0.39978 | 0.0 | 0.99 Other | | 0.06151 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716326 ave 716326 max 716326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716326 Ave neighs/atom = 179.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.232618683214, Press = -1.26030082428394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17481.56 -17481.56 -17646.04 -17646.04 318.19749 318.19749 44160.679 44160.679 -2064.029 -2064.029 67000 -17487.182 -17487.182 -17647.239 -17647.239 309.64117 309.64117 44088.517 44088.517 1301.5554 1301.5554 Loop time of 40.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.968 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062973 | 0.062973 | 0.062973 | 0.0 | 0.16 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.48635 | 0.48635 | 0.48635 | 0.0 | 1.21 Other | | 0.02146 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715416 ave 715416 max 715416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715416 Ave neighs/atom = 178.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.221751372592, Press = 0.652058780499642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17487.182 -17487.182 -17647.239 -17647.239 309.64117 309.64117 44088.517 44088.517 1301.5554 1301.5554 68000 -17484.476 -17484.476 -17645.965 -17645.965 312.41113 312.41113 44137.672 44137.672 -1200.3885 -1200.3885 Loop time of 39.1379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.208 ns/day, 10.872 hours/ns, 25.551 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.487 | 38.487 | 38.487 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11346 | 0.11346 | 0.11346 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48232 | 0.48232 | 0.48232 | 0.0 | 1.23 Other | | 0.05505 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716244 ave 716244 max 716244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716244 Ave neighs/atom = 179.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216245331841, Press = -0.664964044972899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17484.476 -17484.476 -17645.965 -17645.965 312.41113 312.41113 44137.672 44137.672 -1200.3885 -1200.3885 69000 -17483.084 -17483.084 -17645.262 -17645.262 313.74258 313.74258 44111.283 44111.283 497.15486 497.15486 Loop time of 37.9279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.536 hours/ns, 26.366 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.118 | 37.118 | 37.118 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.54534 | 0.54534 | 0.54534 | 0.0 | 1.44 Other | | 0.1215 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715976 ave 715976 max 715976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715976 Ave neighs/atom = 178.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176844291005, Press = 0.635416710059231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17483.084 -17483.084 -17645.262 -17645.262 313.74258 313.74258 44111.283 44111.283 497.15486 497.15486 70000 -17487.037 -17487.037 -17649.153 -17649.153 313.62449 313.62449 44132.85 44132.85 -1235.1809 -1235.1809 Loop time of 38.8929 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.804 hours/ns, 25.712 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.272 | 38.272 | 38.272 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39511 | 0.39511 | 0.39511 | 0.0 | 1.02 Other | | 0.1116 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715810 ave 715810 max 715810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715810 Ave neighs/atom = 178.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159556352062, Press = -1.17129476137354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17487.037 -17487.037 -17649.153 -17649.153 313.62449 313.62449 44132.85 44132.85 -1235.1809 -1235.1809 71000 -17481.256 -17481.256 -17643.719 -17643.719 314.29543 314.29543 44107.132 44107.132 957.62838 957.62838 Loop time of 39.6881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.024 hours/ns, 25.196 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.092 | 39.092 | 39.092 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3945 | 0.3945 | 0.3945 | 0.0 | 0.99 Other | | 0.04876 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715432 ave 715432 max 715432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715432 Ave neighs/atom = 178.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.156240021577, Press = 1.16575020005982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17481.256 -17481.256 -17643.719 -17643.719 314.29543 314.29543 44107.132 44107.132 957.62838 957.62838 72000 -17483.292 -17483.292 -17644.899 -17644.899 312.63785 312.63785 44137.214 44137.214 -928.77443 -928.77443 Loop time of 39.1656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.879 hours/ns, 25.533 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.524 | 38.524 | 38.524 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46697 | 0.46697 | 0.46697 | 0.0 | 1.19 Other | | 0.02149 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715988 ave 715988 max 715988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715988 Ave neighs/atom = 178.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164835499418, Press = -0.823405833098908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17483.292 -17483.292 -17644.899 -17644.899 312.63785 312.63785 44137.214 44137.214 -928.77443 -928.77443 73000 -17481.362 -17481.362 -17646.543 -17646.543 319.5541 319.5541 44114.66 44114.66 238.78442 238.78442 Loop time of 39.5518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.283 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.922 | 38.922 | 38.922 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093539 | 0.093539 | 0.093539 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47494 | 0.47494 | 0.47494 | 0.0 | 1.20 Other | | 0.06154 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715642 ave 715642 max 715642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715642 Ave neighs/atom = 178.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.205083808311, Press = 0.415756229145451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17481.362 -17481.362 -17646.543 -17646.543 319.5541 319.5541 44114.66 44114.66 238.78442 238.78442 74000 -17482.816 -17482.816 -17645.12 -17645.12 313.98867 313.98867 44127.636 44127.636 -526.10837 -526.10837 Loop time of 39.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.205 ns/day, 10.885 hours/ns, 25.520 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.464 | 38.464 | 38.464 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48541 | 0.48541 | 0.48541 | 0.0 | 1.24 Other | | 0.1216 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715602 ave 715602 max 715602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715602 Ave neighs/atom = 178.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.205604562041, Press = -0.441198597526242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17482.816 -17482.816 -17645.12 -17645.12 313.98867 313.98867 44127.636 44127.636 -526.10837 -526.10837 75000 -17486.576 -17486.576 -17646.963 -17646.963 310.28017 310.28017 44106.242 44106.242 512.06411 512.06411 Loop time of 39.338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.927 hours/ns, 25.421 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.717 | 38.717 | 38.717 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14345 | 0.14345 | 0.14345 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41593 | 0.41593 | 0.41593 | 0.0 | 1.06 Other | | 0.06155 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715752 ave 715752 max 715752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715752 Ave neighs/atom = 178.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44119.4703478217 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0