# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.090069212019444*${_u_distance} variable latticeconst_converted equal 4.090069212019444*1 lattice fcc ${latticeconst_converted} lattice fcc 4.09006921201944 Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000331879 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68421.4024155245 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*1*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68421.4024155245*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68421.4024155245 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11248.455 -11248.455 -11399.988 -11399.988 293.15 293.15 68421.402 68421.402 2365.5448 2365.5448 1000 -11092.232 -11092.232 -11245.781 -11245.781 297.05053 297.05053 69673.418 69673.418 99.182076 99.182076 Loop time of 23.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.823 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.792 | 22.792 | 22.792 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058763 | 0.058763 | 0.058763 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.42113 | 0.42113 | 0.42113 | 0.0 | 1.80 Other | | 0.08023 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11092.232 -11092.232 -11245.781 -11245.781 297.05053 297.05053 69673.418 69673.418 99.182076 99.182076 2000 -11105.682 -11105.682 -11255.078 -11255.078 289.01819 289.01819 69607.914 69607.914 -17.29727 -17.29727 Loop time of 28.4939 on 1 procs for 1000 steps with 4000 atoms Performance: 3.032 ns/day, 7.915 hours/ns, 35.095 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.904 | 27.904 | 27.904 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082692 | 0.082692 | 0.082692 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44667 | 0.44667 | 0.44667 | 0.0 | 1.57 Other | | 0.06009 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534882 ave 534882 max 534882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534882 Ave neighs/atom = 133.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11105.682 -11105.682 -11255.078 -11255.078 289.01819 289.01819 69607.914 69607.914 -17.29727 -17.29727 3000 -11097.478 -11097.478 -11251.882 -11251.882 298.70498 298.70498 69594.834 69594.834 741.88294 741.88294 Loop time of 28.3693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.880 hours/ns, 35.249 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.763 | 27.763 | 27.763 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098963 | 0.098963 | 0.098963 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44709 | 0.44709 | 0.44709 | 0.0 | 1.58 Other | | 0.06043 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535344 ave 535344 max 535344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535344 Ave neighs/atom = 133.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11097.478 -11097.478 -11251.882 -11251.882 298.70498 298.70498 69594.834 69594.834 741.88294 741.88294 4000 -11102.2 -11102.2 -11253.06 -11253.06 291.84927 291.84927 69612.835 69612.835 179.83307 179.83307 Loop time of 27.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.153 | 27.153 | 27.153 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098842 | 0.098842 | 0.098842 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4871 | 0.4871 | 0.4871 | 0.0 | 1.75 Other | | 0.08017 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535214 ave 535214 max 535214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535214 Ave neighs/atom = 133.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11102.2 -11102.2 -11253.06 -11253.06 291.84927 291.84927 69612.835 69612.835 179.83307 179.83307 5000 -11103.988 -11103.988 -11255.858 -11255.858 293.80282 293.80282 69571.688 69571.688 535.01127 535.01127 Loop time of 28.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.377 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.569 | 27.569 | 27.569 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 0.63 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49894 | 0.49894 | 0.49894 | 0.0 | 1.77 Other | | 0.02045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535318 ave 535318 max 535318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535318 Ave neighs/atom = 133.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 288.997859873307, Press = -281.917542117096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11103.988 -11103.988 -11255.858 -11255.858 293.80282 293.80282 69571.688 69571.688 535.01127 535.01127 6000 -11098.495 -11098.495 -11252.692 -11252.692 298.30522 298.30522 69620.839 69620.839 171.47509 171.47509 Loop time of 28.5637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.025 ns/day, 7.934 hours/ns, 35.009 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.862 | 27.862 | 27.862 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098564 | 0.098564 | 0.098564 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56307 | 0.56307 | 0.56307 | 0.0 | 1.97 Other | | 0.04012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535360 ave 535360 max 535360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535360 Ave neighs/atom = 133.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9232597336, Press = -48.2778317848558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11098.495 -11098.495 -11252.692 -11252.692 298.30522 298.30522 69620.839 69620.839 171.47509 171.47509 7000 -11103.594 -11103.594 -11255.358 -11255.358 293.59771 293.59771 69597.827 69597.827 223.59222 223.59222 Loop time of 28.7563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.988 hours/ns, 34.775 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.164 | 28.164 | 28.164 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098738 | 0.098738 | 0.098738 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39342 | 0.39342 | 0.39342 | 0.0 | 1.37 Other | | 0.1002 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535312 ave 535312 max 535312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535312 Ave neighs/atom = 133.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948869258705, Press = -21.0884765119161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11103.594 -11103.594 -11255.358 -11255.358 293.59771 293.59771 69597.827 69597.827 223.59222 223.59222 8000 -11097.402 -11097.402 -11250.44 -11250.44 296.06242 296.06242 69743.092 69743.092 -1474.6153 -1474.6153 Loop time of 27.6646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.685 hours/ns, 36.147 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.14 | 27.14 | 27.14 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12313 | 0.12313 | 0.12313 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35156 | 0.35156 | 0.35156 | 0.0 | 1.27 Other | | 0.05002 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535268 ave 535268 max 535268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535268 Ave neighs/atom = 133.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.144129568719, Press = -11.0605376809285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11097.402 -11097.402 -11250.44 -11250.44 296.06242 296.06242 69743.092 69743.092 -1474.6153 -1474.6153 9000 -11105.275 -11105.275 -11256.044 -11256.044 291.67297 291.67297 69679.009 69679.009 -1216.2289 -1216.2289 Loop time of 26.216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.145 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0578 | 0.0578 | 0.0578 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39073 | 0.39073 | 0.39073 | 0.0 | 1.49 Other | | 0.05992 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534982 ave 534982 max 534982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534982 Ave neighs/atom = 133.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.82997676522, Press = -1.12995062952434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11105.275 -11105.275 -11256.044 -11256.044 291.67297 291.67297 69679.009 69679.009 -1216.2289 -1216.2289 10000 -11101.643 -11101.643 -11254.067 -11254.067 294.87443 294.87443 69603.089 69603.089 185.64181 185.64181 Loop time of 26.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.463 hours/ns, 37.220 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.286 | 26.286 | 26.286 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.62 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35509 | 0.35509 | 0.35509 | 0.0 | 1.32 Other | | 0.06001 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535216 ave 535216 max 535216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535216 Ave neighs/atom = 133.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849802826065, Press = -0.971280800177538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11101.643 -11101.643 -11254.067 -11254.067 294.87443 294.87443 69603.089 69603.089 185.64181 185.64181 11000 -11097.65 -11097.65 -11251.814 -11251.814 298.24063 298.24063 69655.052 69655.052 -262.737 -262.737 Loop time of 27.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.194 ns/day, 7.515 hours/ns, 36.966 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.454 | 26.454 | 26.454 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45998 | 0.45998 | 0.45998 | 0.0 | 1.70 Other | | 0.01999 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535288 ave 535288 max 535288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535288 Ave neighs/atom = 133.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.068562789244, Press = -4.47678762924788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11097.65 -11097.65 -11251.814 -11251.814 298.24063 298.24063 69655.052 69655.052 -262.737 -262.737 12000 -11098.287 -11098.287 -11251.493 -11251.493 296.38795 296.38795 69667.107 69667.107 -442.38639 -442.38639 Loop time of 26.973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.074 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078036 | 0.078036 | 0.078036 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.59286 | 0.59286 | 0.59286 | 0.0 | 2.20 Other | | 0.08401 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535012 ave 535012 max 535012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535012 Ave neighs/atom = 133.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192878770265, Press = -0.866883160933661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11098.287 -11098.287 -11251.493 -11251.493 296.38795 296.38795 69667.107 69667.107 -442.38639 -442.38639 13000 -11101.819 -11101.819 -11253.854 -11253.854 294.12252 294.12252 69575.563 69575.563 684.38814 684.38814 Loop time of 27.7185 on 1 procs for 1000 steps with 4000 atoms Performance: 3.117 ns/day, 7.700 hours/ns, 36.077 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.987 | 26.987 | 26.987 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1789 | 0.1789 | 0.1789 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51215 | 0.51215 | 0.51215 | 0.0 | 1.85 Other | | 0.0404 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535096 ave 535096 max 535096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535096 Ave neighs/atom = 133.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469941569498, Press = -2.25599647458814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11101.819 -11101.819 -11253.854 -11253.854 294.12252 294.12252 69575.563 69575.563 684.38814 684.38814 14000 -11094.391 -11094.391 -11250.825 -11250.825 302.63167 302.63167 69621.638 69621.638 397.03512 397.03512 Loop time of 31.9686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.703 ns/day, 8.880 hours/ns, 31.281 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.33 | 31.33 | 31.33 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47569 | 0.47569 | 0.47569 | 0.0 | 1.49 Other | | 0.04154 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535422 ave 535422 max 535422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535422 Ave neighs/atom = 133.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.467708310408, Press = -5.01847578508128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11094.391 -11094.391 -11250.825 -11250.825 302.63167 302.63167 69621.638 69621.638 397.03512 397.03512 15000 -11101.153 -11101.153 -11253.085 -11253.085 293.923 293.923 69628.795 69628.795 -56.259955 -56.259955 Loop time of 31.8901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.358 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.249 | 31.249 | 31.249 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46334 | 0.46334 | 0.46334 | 0.0 | 1.45 Other | | 0.06045 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535202 ave 535202 max 535202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535202 Ave neighs/atom = 133.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515823997626, Press = -2.78120389470425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11101.153 -11101.153 -11253.085 -11253.085 293.923 293.923 69628.795 69628.795 -56.259955 -56.259955 16000 -11093.094 -11093.094 -11249.614 -11249.614 302.79852 302.79852 69789.116 69789.116 -2067.535 -2067.535 Loop time of 29.5586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.211 hours/ns, 33.831 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.815 | 28.815 | 28.815 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17886 | 0.17886 | 0.17886 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48458 | 0.48458 | 0.48458 | 0.0 | 1.64 Other | | 0.08023 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535260 ave 535260 max 535260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535260 Ave neighs/atom = 133.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.577682351426, Press = -3.31393055246131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11093.094 -11093.094 -11249.614 -11249.614 302.79852 302.79852 69789.116 69789.116 -2067.535 -2067.535 17000 -11101.536 -11101.536 -11253.727 -11253.727 294.42315 294.42315 69667.241 69667.241 -709.51191 -709.51191 Loop time of 30.3447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.955 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.694 | 29.694 | 29.694 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098475 | 0.098475 | 0.098475 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49215 | 0.49215 | 0.49215 | 0.0 | 1.62 Other | | 0.0603 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534820 ave 534820 max 534820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534820 Ave neighs/atom = 133.705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.614660051185, Press = 0.452168217647663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11101.536 -11101.536 -11253.727 -11253.727 294.42315 294.42315 69667.241 69667.241 -709.51191 -709.51191 18000 -11097.265 -11097.265 -11248.207 -11248.207 292.00749 292.00749 69729.487 69729.487 -1092.0605 -1092.0605 Loop time of 29.0323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.976 ns/day, 8.065 hours/ns, 34.444 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.289 | 28.289 | 28.289 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099157 | 0.099157 | 0.099157 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56394 | 0.56394 | 0.56394 | 0.0 | 1.94 Other | | 0.08047 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535238 ave 535238 max 535238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535238 Ave neighs/atom = 133.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.728058514019, Press = 1.7683067826169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11097.265 -11097.265 -11248.207 -11248.207 292.00749 292.00749 69729.487 69729.487 -1092.0605 -1092.0605 19000 -11104.452 -11104.452 -11253.136 -11253.136 287.63808 287.63808 69602.418 69602.418 333.19748 333.19748 Loop time of 28.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 3.035 ns/day, 7.907 hours/ns, 35.133 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.864 | 27.864 | 27.864 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1383 | 0.1383 | 0.1383 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44169 | 0.44169 | 0.44169 | 0.0 | 1.55 Other | | 0.01986 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534884 ave 534884 max 534884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534884 Ave neighs/atom = 133.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.725952403313, Press = -1.64717273049131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11104.452 -11104.452 -11253.136 -11253.136 287.63808 287.63808 69602.418 69602.418 333.19748 333.19748 20000 -11103.028 -11103.028 -11254.136 -11254.136 292.33048 292.33048 69563.331 69563.331 919.43849 919.43849 Loop time of 28.7928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.731 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.171 | 28.171 | 28.171 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09868 | 0.09868 | 0.09868 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46278 | 0.46278 | 0.46278 | 0.0 | 1.61 Other | | 0.06016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535446 ave 535446 max 535446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535446 Ave neighs/atom = 133.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571375873617, Press = -2.19731599725399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11103.028 -11103.028 -11254.136 -11254.136 292.33048 292.33048 69563.331 69563.331 919.43849 919.43849 21000 -11098.703 -11098.703 -11254.447 -11254.447 301.29655 301.29655 69584.359 69584.359 605.19987 605.19987 Loop time of 29.8325 on 1 procs for 1000 steps with 4000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.143 | 29.143 | 29.143 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17922 | 0.17922 | 0.17922 | 0.0 | 0.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.47013 | 0.47013 | 0.47013 | 0.0 | 1.58 Other | | 0.0403 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535630 ave 535630 max 535630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535630 Ave neighs/atom = 133.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.624200051263, Press = 0.105161176880336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11098.703 -11098.703 -11254.447 -11254.447 301.29655 301.29655 69584.359 69584.359 605.19987 605.19987 22000 -11101.744 -11101.744 -11253.257 -11253.257 293.11168 293.11168 69612.827 69612.827 191.54653 191.54653 Loop time of 30.1804 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.383 hours/ns, 33.134 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.467 | 29.467 | 29.467 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089014 | 0.089014 | 0.089014 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.58395 | 0.58395 | 0.58395 | 0.0 | 1.93 Other | | 0.04058 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535562 ave 535562 max 535562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535562 Ave neighs/atom = 133.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574611463743, Press = -2.33195644256341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11101.744 -11101.744 -11253.257 -11253.257 293.11168 293.11168 69612.827 69612.827 191.54653 191.54653 23000 -11097.877 -11097.877 -11249.441 -11249.441 293.20943 293.20943 69698.633 69698.633 -702.52845 -702.52845 Loop time of 29.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.229 hours/ns, 33.756 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.977 | 28.977 | 28.977 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13909 | 0.13909 | 0.13909 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42746 | 0.42746 | 0.42746 | 0.0 | 1.44 Other | | 0.08048 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535352 ave 535352 max 535352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535352 Ave neighs/atom = 133.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.524445509759, Press = -0.980180297003703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11097.877 -11097.877 -11249.441 -11249.441 293.20943 293.20943 69698.633 69698.633 -702.52845 -702.52845 24000 -11103.288 -11103.288 -11253.308 -11253.308 290.22368 290.22368 69605.964 69605.964 275.25843 275.25843 Loop time of 29.4744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.187 hours/ns, 33.928 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.855 | 28.855 | 28.855 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42255 | 0.42255 | 0.42255 | 0.0 | 1.43 Other | | 0.08049 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534972 ave 534972 max 534972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534972 Ave neighs/atom = 133.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.486682289753, Press = -2.06257542331743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11103.288 -11103.288 -11253.308 -11253.308 290.22368 290.22368 69605.964 69605.964 275.25843 275.25843 25000 -11101.396 -11101.396 -11251.23 -11251.23 289.86318 289.86318 69692.197 69692.197 -885.63619 -885.63619 Loop time of 29.6233 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.229 hours/ns, 33.757 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.061 | 29.061 | 29.061 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078744 | 0.078744 | 0.078744 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44307 | 0.44307 | 0.44307 | 0.0 | 1.50 Other | | 0.04058 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535226 ave 535226 max 535226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535226 Ave neighs/atom = 133.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452669961896, Press = -1.23901810960689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11101.396 -11101.396 -11251.23 -11251.23 289.86318 289.86318 69692.197 69692.197 -885.63619 -885.63619 26000 -11097.411 -11097.411 -11250.022 -11250.022 295.23616 295.23616 69708.978 69708.978 -983.68464 -983.68464 Loop time of 30.0836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.872 ns/day, 8.357 hours/ns, 33.241 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.482 | 29.482 | 29.482 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098793 | 0.098793 | 0.098793 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40274 | 0.40274 | 0.40274 | 0.0 | 1.34 Other | | 0.1002 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534990 ave 534990 max 534990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534990 Ave neighs/atom = 133.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535937375148, Press = 1.23681979684522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11097.411 -11097.411 -11250.022 -11250.022 295.23616 295.23616 69708.978 69708.978 -983.68464 -983.68464 27000 -11105.313 -11105.313 -11254.06 -11254.06 287.7605 287.7605 69587.414 69587.414 409.92862 409.92862 Loop time of 29.9936 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.332 hours/ns, 33.340 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088165 | 0.088165 | 0.088165 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44086 | 0.44086 | 0.44086 | 0.0 | 1.47 Other | | 0.08018 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534972 ave 534972 max 534972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534972 Ave neighs/atom = 133.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509694262637, Press = 0.032771622278773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11105.313 -11105.313 -11254.06 -11254.06 287.7605 287.7605 69587.414 69587.414 409.92862 409.92862 28000 -11102.021 -11102.021 -11256.504 -11256.504 298.85776 298.85776 69614.443 69614.443 -180.45407 -180.45407 Loop time of 30.0942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.359 hours/ns, 33.229 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.702 | 29.702 | 29.702 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069237 | 0.069237 | 0.069237 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26218 | 0.26218 | 0.26218 | 0.0 | 0.87 Other | | 0.06036 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535362 ave 535362 max 535362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535362 Ave neighs/atom = 133.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47960317489, Press = -1.39699508951121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11102.021 -11102.021 -11256.504 -11256.504 298.85776 298.85776 69614.443 69614.443 -180.45407 -180.45407 29000 -11105.301 -11105.301 -11254.192 -11254.192 288.03979 288.03979 69624.887 69624.887 -130.81397 -130.81397 Loop time of 28.6111 on 1 procs for 1000 steps with 4000 atoms Performance: 3.020 ns/day, 7.948 hours/ns, 34.951 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.049 | 28.049 | 28.049 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48099 | 0.48099 | 0.48099 | 0.0 | 1.68 Other | | 0.01992 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535452 ave 535452 max 535452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535452 Ave neighs/atom = 133.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.452168958402, Press = -1.55121904977153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11105.301 -11105.301 -11254.192 -11254.192 288.03979 288.03979 69624.887 69624.887 -130.81397 -130.81397 30000 -11101.446 -11101.446 -11251.49 -11251.49 290.26937 290.26937 69604.221 69604.221 538.66982 538.66982 Loop time of 30.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.375 hours/ns, 33.168 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.487 | 29.487 | 29.487 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50306 | 0.50306 | 0.50306 | 0.0 | 1.67 Other | | 0.04035 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535164 ave 535164 max 535164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535164 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.426232733418, Press = -0.702885960109385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11101.446 -11101.446 -11251.49 -11251.49 290.26937 290.26937 69604.221 69604.221 538.66982 538.66982 31000 -11104.349 -11104.349 -11255.249 -11255.249 291.92668 291.92668 69723.674 69723.674 -1774.249 -1774.249 Loop time of 28.9162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.988 ns/day, 8.032 hours/ns, 34.583 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.456 | 28.456 | 28.456 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11661 | 0.11661 | 0.11661 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28328 | 0.28328 | 0.28328 | 0.0 | 0.98 Other | | 0.06021 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535228 ave 535228 max 535228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535228 Ave neighs/atom = 133.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.420452776183, Press = -0.586357773679772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11104.349 -11104.349 -11255.249 -11255.249 291.92668 291.92668 69723.674 69723.674 -1774.249 -1774.249 32000 -11096.219 -11096.219 -11249.394 -11249.394 296.32645 296.32645 69675.85 69675.85 -334.79524 -334.79524 Loop time of 26.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.949 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.708 | 25.708 | 25.708 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47488 | 0.47488 | 0.47488 | 0.0 | 1.80 Other | | 0.04008 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535316 ave 535316 max 535316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535316 Ave neighs/atom = 133.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438227163867, Press = 0.540683051676913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11096.219 -11096.219 -11249.394 -11249.394 296.32645 296.32645 69675.85 69675.85 -334.79524 -334.79524 33000 -11102.578 -11102.578 -11253.484 -11253.484 291.93735 291.93735 69650.164 69650.164 -423.29418 -423.29418 Loop time of 28.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.984 ns/day, 8.043 hours/ns, 34.535 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.395 | 28.395 | 28.395 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13858 | 0.13858 | 0.13858 | 0.0 | 0.48 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34143 | 0.34143 | 0.34143 | 0.0 | 1.18 Other | | 0.08025 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534936 ave 534936 max 534936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534936 Ave neighs/atom = 133.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449543262125, Press = -1.41073067588194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11102.578 -11102.578 -11253.484 -11253.484 291.93735 291.93735 69650.164 69650.164 -423.29418 -423.29418 34000 -11097.451 -11097.451 -11251.93 -11251.93 298.85089 298.85089 69612.875 69612.875 349.7467 349.7467 Loop time of 27.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.180 ns/day, 7.547 hours/ns, 36.806 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098663 | 0.098663 | 0.098663 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3462 | 0.3462 | 0.3462 | 0.0 | 1.27 Other | | 0.08064 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535318 ave 535318 max 535318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535318 Ave neighs/atom = 133.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507614503263, Press = -0.696093640853552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11097.451 -11097.451 -11251.93 -11251.93 298.85089 298.85089 69612.875 69612.875 349.7467 349.7467 35000 -11099.965 -11099.965 -11251.418 -11251.418 292.99794 292.99794 69631.068 69631.068 168.92323 168.92323 Loop time of 26.798 on 1 procs for 1000 steps with 4000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.316 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.106 | 26.106 | 26.106 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45239 | 0.45239 | 0.45239 | 0.0 | 1.69 Other | | 0.08044 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535162 ave 535162 max 535162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535162 Ave neighs/atom = 133.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.509482388802, Press = -0.918116737578572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11099.965 -11099.965 -11251.418 -11251.418 292.99794 292.99794 69631.068 69631.068 168.92323 168.92323 36000 -11105.217 -11105.217 -11254.637 -11254.637 289.06338 289.06338 69653.383 69653.383 -588.07753 -588.07753 Loop time of 28.1071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.578 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.638 | 27.638 | 27.638 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078218 | 0.078218 | 0.078218 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30073 | 0.30073 | 0.30073 | 0.0 | 1.07 Other | | 0.09027 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535410 ave 535410 max 535410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535410 Ave neighs/atom = 133.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.531695432996, Press = 0.69620990076296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11105.217 -11105.217 -11254.637 -11254.637 289.06338 289.06338 69653.383 69653.383 -588.07753 -588.07753 37000 -11098.544 -11098.544 -11251.948 -11251.948 296.77065 296.77065 69637.934 69637.934 -27.240952 -27.240952 Loop time of 27.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.089 ns/day, 7.769 hours/ns, 35.754 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.266 | 27.266 | 27.266 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52302 | 0.52302 | 0.52302 | 0.0 | 1.87 Other | | 0.04045 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535250 ave 535250 max 535250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535250 Ave neighs/atom = 133.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.516178063433, Press = -0.785117777548877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11098.544 -11098.544 -11251.948 -11251.948 296.77065 296.77065 69637.934 69637.934 -27.240952 -27.240952 38000 -11102.881 -11102.881 -11254.078 -11254.078 292.50207 292.50207 69619.921 69619.921 23.365071 23.365071 Loop time of 27.1653 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.546 hours/ns, 36.812 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.582 | 26.582 | 26.582 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46431 | 0.46431 | 0.46431 | 0.0 | 1.71 Other | | 0.0803 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535042 ave 535042 max 535042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535042 Ave neighs/atom = 133.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466571502207, Press = -0.664646644541733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11102.881 -11102.881 -11254.078 -11254.078 292.50207 292.50207 69619.921 69619.921 23.365071 23.365071 39000 -11101.632 -11101.632 -11254.666 -11254.666 296.05495 296.05495 69601.422 69601.422 274.86331 274.86331 Loop time of 26.2821 on 1 procs for 1000 steps with 4000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.049 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.761 | 25.761 | 25.761 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078348 | 0.078348 | 0.078348 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42206 | 0.42206 | 0.42206 | 0.0 | 1.61 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535308 ave 535308 max 535308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535308 Ave neighs/atom = 133.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458272141451, Press = -0.814808902704277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11101.632 -11101.632 -11254.666 -11254.666 296.05495 296.05495 69601.422 69601.422 274.86331 274.86331 40000 -11102.024 -11102.024 -11255.085 -11255.085 296.10788 296.10788 69605.634 69605.634 116.3044 116.3044 Loop time of 25.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.576 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.351 | 25.351 | 25.351 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098875 | 0.098875 | 0.098875 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41237 | 0.41237 | 0.41237 | 0.0 | 1.59 Other | | 0.06034 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535350 ave 535350 max 535350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535350 Ave neighs/atom = 133.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.486392027631, Press = -0.818679731772565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11102.024 -11102.024 -11255.085 -11255.085 296.10788 296.10788 69605.634 69605.634 116.3044 116.3044 41000 -11103.171 -11103.171 -11251.239 -11251.239 286.44845 286.44845 69607.042 69607.042 413.07524 413.07524 Loop time of 25.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.387 ns/day, 7.087 hours/ns, 39.196 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.105 | 25.105 | 25.105 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078359 | 0.078359 | 0.078359 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30961 | 0.30961 | 0.30961 | 0.0 | 1.21 Other | | 0.01991 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535482 ave 535482 max 535482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535482 Ave neighs/atom = 133.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490373700467, Press = 0.011853600987826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11103.171 -11103.171 -11251.239 -11251.239 286.44845 286.44845 69607.042 69607.042 413.07524 413.07524 42000 -11100.215 -11100.215 -11253.203 -11253.203 295.96446 295.96446 69606.081 69606.081 329.59377 329.59377 Loop time of 25.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.218 hours/ns, 38.485 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.131 | 25.131 | 25.131 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078316 | 0.078316 | 0.078316 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.63727 | 0.63727 | 0.63727 | 0.0 | 2.45 Other | | 0.1378 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535210 ave 535210 max 535210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535210 Ave neighs/atom = 133.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.483310929744, Press = 0.844829016997415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11100.215 -11100.215 -11253.203 -11253.203 295.96446 295.96446 69606.081 69606.081 329.59377 329.59377 43000 -11099.635 -11099.635 -11250.948 -11250.948 292.72534 292.72534 69598.709 69598.709 635.05711 635.05711 Loop time of 26.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.380 hours/ns, 37.640 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.958 | 25.958 | 25.958 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19834 | 0.19834 | 0.19834 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 1.32 Other | | 0.06011 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535126 ave 535126 max 535126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535126 Ave neighs/atom = 133.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.475873368366, Press = 0.230440569831086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11099.635 -11099.635 -11250.948 -11250.948 292.72534 292.72534 69598.709 69598.709 635.05711 635.05711 44000 -11104.96 -11104.96 -11252.556 -11252.556 285.53457 285.53457 69565.659 69565.659 946.33001 946.33001 Loop time of 25.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.189 hours/ns, 38.637 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.302 | 25.302 | 25.302 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42116 | 0.42116 | 0.42116 | 0.0 | 1.63 Other | | 0.04038 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535244 ave 535244 max 535244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535244 Ave neighs/atom = 133.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.462289272255, Press = 0.173773714366457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11104.96 -11104.96 -11252.556 -11252.556 285.53457 285.53457 69565.659 69565.659 946.33001 946.33001 45000 -11105.615 -11105.615 -11256.8 -11256.8 292.47739 292.47739 69531.549 69531.549 1064.5524 1064.5524 Loop time of 25.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.923 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.487 | 24.487 | 24.487 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48303 | 0.48303 | 0.48303 | 0.0 | 1.93 Other | | 0.04036 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535458 ave 535458 max 535458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535458 Ave neighs/atom = 133.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44269478255, Press = -0.051581188298777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11105.615 -11105.615 -11256.8 -11256.8 292.47739 292.47739 69531.549 69531.549 1064.5524 1064.5524 46000 -11099.503 -11099.503 -11251.872 -11251.872 294.76815 294.76815 69591.717 69591.717 764.18569 764.18569 Loop time of 26.8124 on 1 procs for 1000 steps with 4000 atoms Performance: 3.222 ns/day, 7.448 hours/ns, 37.296 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.291 | 26.291 | 26.291 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098148 | 0.098148 | 0.098148 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35269 | 0.35269 | 0.35269 | 0.0 | 1.32 Other | | 0.07058 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535586 ave 535586 max 535586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535586 Ave neighs/atom = 133.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.386796177343, Press = -0.331418262759549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11099.503 -11099.503 -11251.872 -11251.872 294.76815 294.76815 69591.717 69591.717 764.18569 764.18569 47000 -11105.747 -11105.747 -11255.438 -11255.438 289.58908 289.58908 69598.98 69598.98 141.98714 141.98714 Loop time of 28.8249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.997 ns/day, 8.007 hours/ns, 34.692 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.272 | 28.272 | 28.272 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05832 | 0.05832 | 0.05832 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45359 | 0.45359 | 0.45359 | 0.0 | 1.57 Other | | 0.04113 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535362 ave 535362 max 535362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535362 Ave neighs/atom = 133.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377964784442, Press = -1.27970085052606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11105.747 -11105.747 -11255.438 -11255.438 289.58908 289.58908 69598.98 69598.98 141.98714 141.98714 48000 -11101.861 -11101.861 -11254.758 -11254.758 295.78935 295.78935 69678.346 69678.346 -968.02958 -968.02958 Loop time of 28.4014 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.210 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.788 | 27.788 | 27.788 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40389 | 0.40389 | 0.40389 | 0.0 | 1.42 Other | | 0.0205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535422 ave 535422 max 535422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535422 Ave neighs/atom = 133.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319509234433, Press = -0.684057900021284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11101.861 -11101.861 -11254.758 -11254.758 295.78935 295.78935 69678.346 69678.346 -968.02958 -968.02958 49000 -11098.004 -11098.004 -11249.825 -11249.825 293.70712 293.70712 69692.775 69692.775 -706.25963 -706.25963 Loop time of 28.6081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.020 ns/day, 7.947 hours/ns, 34.955 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098953 | 0.098953 | 0.098953 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41203 | 0.41203 | 0.41203 | 0.0 | 1.44 Other | | 0.06008 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 535280 ave 535280 max 535280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535280 Ave neighs/atom = 133.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327571859792, Press = -0.541284747133239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11098.004 -11098.004 -11249.825 -11249.825 293.70712 293.70712 69692.775 69692.775 -706.25963 -706.25963 50000 -11102.95 -11102.95 -11252.88 -11252.88 290.05058 290.05058 69673.47 69673.47 -764.4165 -764.4165 Loop time of 28.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.822 hours/ns, 35.512 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.626 | 27.626 | 27.626 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099333 | 0.099333 | 0.099333 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37347 | 0.37347 | 0.37347 | 0.0 | 1.33 Other | | 0.0605 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534946 ave 534946 max 534946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534946 Ave neighs/atom = 133.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 69630.5744060646 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0