# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1811909973621373*${_u_distance} variable latticeconst_converted equal 3.1811909973621373*1 lattice bcc ${latticeconst_converted} lattice bcc 3.18119099736214 Lattice spacing in x,y,z = 3.18119 3.18119 3.18119 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.8119 31.8119 31.8119) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000245094 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 32193.5770591129 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32193.5770591129/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 32193.5770591129/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 32193.5770591129/(1*1*${_u_distance}) variable V0_metal equal 32193.5770591129/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 32193.5770591129*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 32193.5770591129 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 67.692794 67.692794 -18.390178 -18.390178 333.15 333.15 32193.577 32193.577 2856.0821 2856.0821 1000 158.01075 158.01075 66.483425 66.483425 354.22023 354.22023 32373.645 32373.645 3915.0012 3915.0012 Loop time of 1068.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.081 ns/day, 296.873 hours/ns, 0.936 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1068.3 | 1068.3 | 1068.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30901 | 0.30901 | 0.30901 | 0.0 | 0.03 Other | | 0.04135 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 158.01075 158.01075 66.483425 66.483425 354.22023 354.22023 32373.645 32373.645 3915.0012 3915.0012 2000 155.62095 155.62095 63.257698 63.257698 357.45531 357.45531 32389.346 32389.346 2028.2613 2028.2613 Loop time of 1043.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 289.742 hours/ns, 0.959 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1042.7 | 1042.7 | 1042.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075039 | 0.075039 | 0.075039 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2393 | 0.2393 | 0.2393 | 0.0 | 0.02 Other | | 0.04114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 155.62095 155.62095 63.257698 63.257698 357.45531 357.45531 32389.346 32389.346 2028.2613 2028.2613 3000 154.92121 154.92121 69.971601 69.971601 328.76378 328.76378 32371.553 32371.553 4955.1207 4955.1207 Loop time of 1037.29 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 288.136 hours/ns, 0.964 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1036.9 | 1036.9 | 1036.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054875 | 0.054875 | 0.054875 | 0.0 | 0.01 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.30885 | 0.30885 | 0.30885 | 0.0 | 0.03 Other | | 0.01111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 154.92121 154.92121 69.971601 69.971601 328.76378 328.76378 32371.553 32371.553 4955.1207 4955.1207 4000 156.93573 156.93573 66.035454 66.035454 351.79347 351.79347 32375.366 32375.366 4129.9974 4129.9974 Loop time of 1030.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.084 ns/day, 286.274 hours/ns, 0.970 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1030.3 | 1030.3 | 1030.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085051 | 0.085051 | 0.085051 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17865 | 0.17865 | 0.17865 | 0.0 | 0.02 Other | | 0.01111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 156.93573 156.93573 66.035454 66.035454 351.79347 351.79347 32375.366 32375.366 4129.9974 4129.9974 5000 156.07612 156.07612 65.834666 65.834666 349.24374 349.24374 32352.86 32352.86 6150.0224 6150.0224 Loop time of 1015.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.085 ns/day, 281.985 hours/ns, 0.985 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1014.8 | 1014.8 | 1014.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26879 | 0.26879 | 0.26879 | 0.0 | 0.03 Other | | 0.01114 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.816302752438, Press = -433.10826558663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 156.07612 156.07612 65.834666 65.834666 349.24374 349.24374 32352.86 32352.86 6150.0224 6150.0224 6000 151.51723 151.51723 68.461497 68.461497 321.43427 321.43427 32424.048 32424.048 -606.32275 -606.32275 Loop time of 1015.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.085 ns/day, 282.010 hours/ns, 0.985 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1014.9 | 1014.9 | 1014.9 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065109 | 0.065109 | 0.065109 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23215 | 0.23215 | 0.23215 | 0.0 | 0.02 Other | | 0.03107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.500841775083, Press = -28.4130608781133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 151.51723 151.51723 68.461497 68.461497 321.43427 321.43427 32424.048 32424.048 -606.32275 -606.32275 7000 156.73512 156.73512 70.615226 70.615226 333.2929 333.2929 32411.119 32411.119 1089.2997 1089.2997 Loop time of 1039.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 288.852 hours/ns, 0.962 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1039.4 | 1039.4 | 1039.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.27199 | 0.27199 | 0.27199 | 0.0 | 0.03 Other | | 0.04126 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.280345915489, Press = -4.54802907889268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 156.73512 156.73512 70.615226 70.615226 333.2929 333.2929 32411.119 32411.119 1089.2997 1089.2997 8000 155.98909 155.98909 65.613093 65.613093 349.76445 349.76445 32437.747 32437.747 -2443.3865 -2443.3865 Loop time of 1046.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 290.733 hours/ns, 0.955 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1046.2 | 1046.2 | 1046.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06513 | 0.06513 | 0.06513 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27219 | 0.27219 | 0.27219 | 0.0 | 0.03 Other | | 0.09115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.01299611642, Press = -37.879479512745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.98909 155.98909 65.613093 65.613093 349.76445 349.76445 32437.747 32437.747 -2443.3865 -2443.3865 9000 157.37369 157.37369 63.298545 63.298545 364.08052 364.08052 32409.012 32409.012 66.635727 66.635727 Loop time of 1104.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 306.814 hours/ns, 0.905 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1104 | 1104 | 1104 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40234 | 0.40234 | 0.40234 | 0.0 | 0.04 Other | | 0.04103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.282268624439, Press = -35.4680110324233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 157.37369 157.37369 63.298545 63.298545 364.08052 364.08052 32409.012 32409.012 66.635727 66.635727 10000 151.38585 151.38585 70.866343 70.866343 311.61883 311.61883 32395.898 32395.898 2385.6776 2385.6776 Loop time of 1095.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.079 ns/day, 304.182 hours/ns, 0.913 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1094.5 | 1094.5 | 1094.5 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.36309 | 0.36309 | 0.36309 | 0.0 | 0.03 Other | | 0.04117 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.242487340058, Press = -19.4296895470245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 151.38585 151.38585 70.866343 70.866343 311.61883 311.61883 32395.898 32395.898 2385.6776 2385.6776 11000 156.56115 156.56115 71.742779 71.742779 328.25587 328.25587 32384.118 32384.118 4154.6323 4154.6323 Loop time of 1007.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.086 ns/day, 279.961 hours/ns, 0.992 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1007.6 | 1007.6 | 1007.6 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025231 | 0.025231 | 0.025231 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19327 | 0.19327 | 0.19327 | 0.0 | 0.02 Other | | 0.0112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.07592612593, Press = -1.19944823691134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 156.56115 156.56115 71.742779 71.742779 328.25587 328.25587 32384.118 32384.118 4154.6323 4154.6323 12000 156.11199 156.11199 67.958754 67.958754 341.16215 341.16215 32436.042 32436.042 -1876.2632 -1876.2632 Loop time of 617.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.140 ns/day, 171.604 hours/ns, 1.619 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.47 | 617.47 | 617.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065177 | 0.065177 | 0.065177 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 0.04 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.163764520375, Press = -6.2115368756198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 156.11199 156.11199 67.958754 67.958754 341.16215 341.16215 32436.042 32436.042 -1876.2632 -1876.2632 13000 153.92353 153.92353 71.116203 71.116203 320.47291 320.47291 32400.268 32400.268 2366.2292 2366.2292 Loop time of 605.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.238 hours/ns, 1.651 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.4 | 605.4 | 605.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044731 | 0.044731 | 0.044731 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18213 | 0.18213 | 0.18213 | 0.0 | 0.03 Other | | 0.03103 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.254048011083, Press = -0.812641119514961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 153.92353 153.92353 71.116203 71.116203 320.47291 320.47291 32400.268 32400.268 2366.2292 2366.2292 14000 157.12522 157.12522 66.166597 66.166597 352.01926 352.01926 32417.909 32417.909 -545.56823 -545.56823 Loop time of 609.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 169.431 hours/ns, 1.639 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.79 | 609.79 | 609.79 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024764 | 0.024764 | 0.024764 | 0.0 | 0.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.02 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.55614569491, Press = -2.3394866449842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 157.12522 157.12522 66.166597 66.166597 352.01926 352.01926 32417.909 32417.909 -545.56823 -545.56823 15000 155.03975 155.03975 70.899246 70.899246 325.63244 325.63244 32410.895 32410.895 1321.8069 1321.8069 Loop time of 611.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.897 hours/ns, 1.635 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.29 | 611.29 | 611.29 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055138 | 0.055138 | 0.055138 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23048 | 0.23048 | 0.23048 | 0.0 | 0.04 Other | | 0.05161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720945842648, Press = -0.30365494110093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 155.03975 155.03975 70.899246 70.899246 325.63244 325.63244 32410.895 32410.895 1321.8069 1321.8069 16000 159.42324 159.42324 65.355522 65.355522 364.0518 364.0518 32406.044 32406.044 876.58542 876.58542 Loop time of 601.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.144 ns/day, 167.221 hours/ns, 1.661 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 601.81 | 601.81 | 601.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.00 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.03 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.036552411662, Press = -8.06175238151045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 159.42324 159.42324 65.355522 65.355522 364.0518 364.0518 32406.044 32406.044 876.58542 876.58542 17000 157.3836 157.3836 66.461042 66.461042 351.8797 351.8797 32436.916 32436.916 -2180.2985 -2180.2985 Loop time of 602.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 167.380 hours/ns, 1.660 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.33 | 602.33 | 602.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.02 Other | | 0.06116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.028384332075, Press = -10.2647221931528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 157.3836 157.3836 66.461042 66.461042 351.8797 351.8797 32436.916 32436.916 -2180.2985 -2180.2985 18000 152.53977 152.53977 66.257417 66.257417 333.92163 333.92163 32420.963 32420.963 -884.98337 -884.98337 Loop time of 608.585 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 169.051 hours/ns, 1.643 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.26 | 608.26 | 608.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04502 | 0.04502 | 0.04502 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.03 Other | | 0.09107 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945321669965, Press = -8.48912320919547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 152.53977 152.53977 66.257417 66.257417 333.92163 333.92163 32420.963 32420.963 -884.98337 -884.98337 19000 154.54365 154.54365 68.429474 68.429474 333.27077 333.27077 32443.298 32443.298 -2459.2159 -2459.2159 Loop time of 607.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.867 hours/ns, 1.645 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.76 | 607.76 | 607.76 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024685 | 0.024685 | 0.024685 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.02 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.753412519979, Press = -6.92598855706612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 154.54365 154.54365 68.429474 68.429474 333.27077 333.27077 32443.298 32443.298 -2459.2159 -2459.2159 20000 154.20538 154.20538 69.945571 69.945571 326.09418 326.09418 32407.013 32407.013 1240.2614 1240.2614 Loop time of 610.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.695 hours/ns, 1.637 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.68 | 610.68 | 610.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.729940472895, Press = -5.83508728610566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 154.20538 154.20538 69.945571 69.945571 326.09418 326.09418 32407.013 32407.013 1240.2614 1240.2614 21000 158.50231 158.50231 72.105619 72.105619 334.36414 334.36414 32377.693 32377.693 4673.8473 4673.8473 Loop time of 610.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 169.471 hours/ns, 1.639 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 609.75 | 609.75 | 609.75 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093975 | 0.093975 | 0.093975 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24267 | 0.24267 | 0.24267 | 0.0 | 0.04 Other | | 0.011 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.610903020675, Press = -0.784473354475853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 158.50231 158.50231 72.105619 72.105619 334.36414 334.36414 32377.693 32377.693 4673.8473 4673.8473 22000 155.41051 155.41051 70.836397 70.836397 327.31056 327.31056 32463.864 32463.864 -4118.7468 -4118.7468 Loop time of 585.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.598 hours/ns, 1.708 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.2 | 585.2 | 585.2 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024721 | 0.024721 | 0.024721 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10177 | 0.10177 | 0.10177 | 0.0 | 0.02 Other | | 0.03093 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696750707714, Press = 4.11874403893885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 155.41051 155.41051 70.836397 70.836397 327.31056 327.31056 32463.864 32463.864 -4118.7468 -4118.7468 23000 160.60672 160.60672 71.328484 71.328484 345.51602 345.51602 32462.712 32462.712 -3992.7512 -3992.7512 Loop time of 581.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.433 hours/ns, 1.721 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.95 | 580.95 | 580.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 0.03 Other | | 0.02112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830373551887, Press = -4.90251190394351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 160.60672 160.60672 71.328484 71.328484 345.51602 345.51602 32462.712 32462.712 -3992.7512 -3992.7512 24000 154.93106 154.93106 72.793777 72.793777 317.87976 317.87976 32451.846 32451.846 -2755.395 -2755.395 Loop time of 581.158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.433 hours/ns, 1.721 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.89 | 580.89 | 580.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051125 | 0.051125 | 0.051125 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2039 | 0.2039 | 0.2039 | 0.0 | 0.04 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945343235567, Press = -6.22441789920634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 154.93106 154.93106 72.793777 72.793777 317.87976 317.87976 32451.846 32451.846 -2755.395 -2755.395 25000 154.81979 154.81979 70.125236 70.125236 327.7767 327.7767 32447.866 32447.866 -2886.1964 -2886.1964 Loop time of 577.061 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.295 hours/ns, 1.733 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.8 | 576.8 | 576.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064913 | 0.064913 | 0.064913 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.03 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862284075098, Press = -6.33132241364051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 154.81979 154.81979 70.125236 70.125236 327.7767 327.7767 32447.866 32447.866 -2886.1964 -2886.1964 26000 154.31646 154.31646 70.347462 70.347462 324.96872 324.96872 32425.595 32425.595 -549.1997 -549.1997 Loop time of 583.636 on 1 procs for 1000 steps with 2000 atoms Performance: 0.148 ns/day, 162.121 hours/ns, 1.713 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 583.42 | 583.42 | 583.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1846 | 0.1846 | 0.1846 | 0.0 | 0.03 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748908481858, Press = -6.99715448651299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 154.31646 154.31646 70.347462 70.347462 324.96872 324.96872 32425.595 32425.595 -549.1997 -549.1997 27000 159.3682 159.3682 74.241264 74.241264 329.45004 329.45004 32407.693 32407.693 1941.3824 1941.3824 Loop time of 580.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.351 hours/ns, 1.722 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.64 | 580.64 | 580.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045899 | 0.045899 | 0.045899 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.03 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860803728283, Press = -0.442308879400806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.3682 159.3682 74.241264 74.241264 329.45004 329.45004 32407.693 32407.693 1941.3824 1941.3824 28000 156.25408 156.25408 68.541003 68.541003 339.45869 339.45869 32366.057 32366.057 5234.4779 5234.4779 Loop time of 556.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 154.702 hours/ns, 1.796 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 556.7 | 556.7 | 556.7 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04492 | 0.04492 | 0.04492 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.03 Other | | 0.03097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.817949995469, Press = 0.607431236262264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 156.25408 156.25408 68.541003 68.541003 339.45869 339.45869 32366.057 32366.057 5234.4779 5234.4779 29000 157.02448 157.02448 72.73331 72.73331 326.21553 326.21553 32395.712 32395.712 3079.7478 3079.7478 Loop time of 543.234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.898 hours/ns, 1.841 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.97 | 542.97 | 542.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045165 | 0.045165 | 0.045165 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18423 | 0.18423 | 0.18423 | 0.0 | 0.03 Other | | 0.03106 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783203759325, Press = 1.30075829874708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 157.02448 157.02448 72.73331 72.73331 326.21553 326.21553 32395.712 32395.712 3079.7478 3079.7478 30000 156.05593 156.05593 69.151721 69.151721 336.32827 336.32827 32396.578 32396.578 2241.5517 2241.5517 Loop time of 549.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.674 hours/ns, 1.819 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 549.32 | 549.32 | 549.32 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064892 | 0.064892 | 0.064892 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23428 | 0.23428 | 0.23428 | 0.0 | 0.04 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739101458621, Press = 1.10589174920034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 156.05593 156.05593 69.151721 69.151721 336.32827 336.32827 32396.578 32396.578 2241.5517 2241.5517 31000 153.15049 153.15049 67.30969 67.30969 332.21279 332.21279 32470.395 32470.395 -5410.9291 -5410.9291 Loop time of 541.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.515 hours/ns, 1.846 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 541.7 | 541.7 | 541.7 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024869 | 0.024869 | 0.024869 | 0.0 | 0.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.02 Other | | 0.03097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781910790366, Press = -2.52594933696219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 153.15049 153.15049 67.30969 67.30969 332.21279 332.21279 32470.395 32470.395 -5410.9291 -5410.9291 32000 155.54639 155.54639 74.906223 74.906223 312.08579 312.08579 32422.95 32422.95 489.11348 489.11348 Loop time of 525.554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 145.987 hours/ns, 1.903 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.33 | 525.33 | 525.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064961 | 0.064961 | 0.064961 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.03 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.658633988051, Press = -0.550835633545707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 155.54639 155.54639 74.906223 74.906223 312.08579 312.08579 32422.95 32422.95 489.11348 489.11348 33000 152.83218 152.83218 68.065451 68.065451 328.05599 328.05599 32450.867 32450.867 -3428.4612 -3428.4612 Loop time of 516.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.566 hours/ns, 1.935 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.65 | 516.65 | 516.65 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045149 | 0.045149 | 0.045149 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13043 | 0.13043 | 0.13043 | 0.0 | 0.03 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.672924449215, Press = -0.962329590181291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 152.83218 152.83218 68.065451 68.065451 328.05599 328.05599 32450.867 32450.867 -3428.4612 -3428.4612 34000 155.64031 155.64031 73.976668 73.976668 316.04673 316.04673 32382.987 32382.987 4492.6693 4492.6693 Loop time of 516.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.537 hours/ns, 1.935 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.53 | 516.53 | 516.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14264 | 0.14264 | 0.14264 | 0.0 | 0.03 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617546311098, Press = 1.84721358999772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 155.64031 155.64031 73.976668 73.976668 316.04673 316.04673 32382.987 32382.987 4492.6693 4492.6693 35000 155.77005 155.77005 69.731892 69.731892 332.97659 332.97659 32455.133 32455.133 -3642.1846 -3642.1846 Loop time of 508.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.157 hours/ns, 1.968 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 507.88 | 507.88 | 507.88 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045314 | 0.045314 | 0.045314 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20646 | 0.20646 | 0.20646 | 0.0 | 0.04 Other | | 0.03099 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618387055248, Press = 1.41479378138944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 155.77005 155.77005 69.731892 69.731892 332.97659 332.97659 32455.133 32455.133 -3642.1846 -3642.1846 36000 151.5004 151.5004 68.798216 68.798216 320.06601 320.06601 32366.888 32366.888 4994.7518 4994.7518 Loop time of 483.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.179 ns/day, 134.210 hours/ns, 2.070 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 482.96 | 482.96 | 482.96 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065274 | 0.065274 | 0.065274 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.03 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543717597761, Press = -0.237673197671833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.5004 151.5004 68.798216 68.798216 320.06601 320.06601 32366.888 32366.888 4994.7518 4994.7518 37000 156.45231 156.45231 66.51703 66.51703 348.05885 348.05885 32402.171 32402.171 1113.5736 1113.5736 Loop time of 491.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.501 hours/ns, 2.035 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.24 | 491.24 | 491.24 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045395 | 0.045395 | 0.045395 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.102 | 0.102 | 0.102 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.55361547829, Press = -1.3300294728763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 156.45231 156.45231 66.51703 66.51703 348.05885 348.05885 32402.171 32402.171 1113.5736 1113.5736 38000 157.72154 157.72154 67.756406 67.756406 348.17436 348.17436 32422.57 32422.57 -465.76613 -465.76613 Loop time of 486.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 135.151 hours/ns, 2.055 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 486.34 | 486.34 | 486.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14255 | 0.14255 | 0.14255 | 0.0 | 0.03 Other | | 0.03096 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542030209538, Press = 1.15932122534476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 157.72154 157.72154 67.756406 67.756406 348.17436 348.17436 32422.57 32422.57 -465.76613 -465.76613 39000 155.64893 155.64893 67.424363 67.424363 341.4382 341.4382 32425.954 32425.954 -962.3401 -962.3401 Loop time of 457.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.189 ns/day, 127.148 hours/ns, 2.185 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 457.57 | 457.57 | 457.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.03 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.561479882451, Press = -1.20870287295058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 155.64893 155.64893 67.424363 67.424363 341.4382 341.4382 32425.954 32425.954 -962.3401 -962.3401 40000 157.26213 157.26213 69.570615 69.570615 339.37524 339.37524 32459.806 32459.806 -4018.8689 -4018.8689 Loop time of 461.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.220 hours/ns, 2.166 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 461.35 | 461.35 | 461.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044921 | 0.044921 | 0.044921 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17006 | 0.17006 | 0.17006 | 0.0 | 0.04 Other | | 0.03099 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.561515817962, Press = -1.11181436465271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 157.26213 157.26213 69.570615 69.570615 339.37524 339.37524 32459.806 32459.806 -4018.8689 -4018.8689 41000 155.78633 155.78633 68.414169 68.414169 338.13931 338.13931 32420.788 32420.788 -270.08431 -270.08431 Loop time of 441.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.196 ns/day, 122.532 hours/ns, 2.267 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 440.9 | 440.9 | 440.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.04 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.534762180563, Press = -1.35337604493143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 155.78633 155.78633 68.414169 68.414169 338.13931 338.13931 32420.788 32420.788 -270.08431 -270.08431 42000 154.03569 154.03569 68.971347 68.971347 329.20779 329.20779 32409.411 32409.411 899.10756 899.10756 Loop time of 430.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.201 ns/day, 119.541 hours/ns, 2.324 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.21 | 430.21 | 430.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.02 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.573730594754, Press = -0.819830632306372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 154.03569 154.03569 68.971347 68.971347 329.20779 329.20779 32409.411 32409.411 899.10756 899.10756 43000 156.44066 156.44066 72.371201 72.371201 325.3575 325.3575 32433.525 32433.525 -921.66498 -921.66498 Loop time of 436.978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.383 hours/ns, 2.288 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.86 | 436.86 | 436.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.082903 | 0.082903 | 0.082903 | 0.0 | 0.02 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.593119219023, Press = -1.30610844134891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 156.44066 156.44066 72.371201 72.371201 325.3575 325.3575 32433.525 32433.525 -921.66498 -921.66498 44000 153.61158 153.61158 65.944392 65.944392 339.2811 339.2811 32458.32 32458.32 -4392.6167 -4392.6167 Loop time of 433.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.399 hours/ns, 2.307 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.3 | 433.3 | 433.3 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024712 | 0.024712 | 0.024712 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.02 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.598258097342, Press = 0.620948544899692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 153.61158 153.61158 65.944392 65.944392 339.2811 339.2811 32458.32 32458.32 -4392.6167 -4392.6167 45000 156.78084 156.78084 70.174517 70.174517 335.17541 335.17541 32469.348 32469.348 -4843.3961 -4843.3961 Loop time of 435.996 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.110 hours/ns, 2.294 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 435.82 | 435.82 | 435.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.02 Other | | 0.05099 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.549430793929, Press = -2.80220082359385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 156.78084 156.78084 70.174517 70.174517 335.17541 335.17541 32469.348 32469.348 -4843.3961 -4843.3961 46000 154.92744 154.92744 70.523034 70.523034 326.65378 326.65378 32418.87 32418.87 164.28447 164.28447 Loop time of 428.46 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 119.017 hours/ns, 2.334 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.32 | 428.32 | 428.32 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.02 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.551490476268, Press = -0.224378952525636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 154.92744 154.92744 70.523034 70.523034 326.65378 326.65378 32418.87 32418.87 164.28447 164.28447 47000 155.12943 155.12943 68.675191 68.675191 334.58684 334.58684 32410.474 32410.474 798.69249 798.69249 Loop time of 432.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.236 hours/ns, 2.310 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.68 | 432.68 | 432.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025065 | 0.025065 | 0.025065 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 0.03 Other | | 0.01115 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.550068153615, Press = 0.370559985548914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 155.12943 155.12943 68.675191 68.675191 334.58684 334.58684 32410.474 32410.474 798.69249 798.69249 48000 160.74185 160.74185 73.978957 73.978957 335.78136 335.78136 32416.685 32416.685 1212.7455 1212.7455 Loop time of 405.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.602 hours/ns, 2.467 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.21 | 405.21 | 405.21 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024763 | 0.024763 | 0.024763 | 0.0 | 0.01 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.03 Other | | 0.01092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.601384652815, Press = 0.062054457597568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 160.74185 160.74185 73.978957 73.978957 335.78136 335.78136 32416.685 32416.685 1212.7455 1212.7455 49000 156.77881 156.77881 72.953339 72.953339 324.41325 324.41325 32442.207 32442.207 -1461.9066 -1461.9066 Loop time of 408.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.211 ns/day, 113.528 hours/ns, 2.447 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.52 | 408.52 | 408.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14242 | 0.14242 | 0.14242 | 0.0 | 0.03 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.64152046492, Press = 0.215431942232453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 156.77881 156.77881 72.953339 72.953339 324.41325 324.41325 32442.207 32442.207 -1461.9066 -1461.9066 50000 156.2713 156.2713 72.887528 72.887528 322.70382 322.70382 32397.251 32397.251 3009.2215 3009.2215 Loop time of 404.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.214 ns/day, 112.247 hours/ns, 2.475 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.93 | 403.93 | 403.93 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.03 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.625857622566, Press = -0.959455894864307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 156.2713 156.2713 72.887528 72.887528 322.70382 322.70382 32397.251 32397.251 3009.2215 3009.2215 51000 155.28552 155.28552 69.346512 69.346512 332.59284 332.59284 32414.81 32414.81 446.27795 446.27795 Loop time of 404.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.488 hours/ns, 2.469 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.78 | 404.78 | 404.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025095 | 0.025095 | 0.025095 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.03 Other | | 0.03114 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.646664456767, Press = 1.67409754085201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 155.28552 155.28552 69.346512 69.346512 332.59284 332.59284 32414.81 32414.81 446.27795 446.27795 52000 156.56736 156.56736 71.715364 71.715364 328.38601 328.38601 32452.746 32452.746 -2838.2389 -2838.2389 Loop time of 396.311 on 1 procs for 1000 steps with 2000 atoms Performance: 0.218 ns/day, 110.087 hours/ns, 2.523 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.14 | 396.14 | 396.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082877 | 0.082877 | 0.082877 | 0.0 | 0.02 Other | | 0.04661 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634408237033, Press = 1.52737718219036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 156.56736 156.56736 71.715364 71.715364 328.38601 328.38601 32452.746 32452.746 -2838.2389 -2838.2389 53000 153.80677 153.80677 68.676767 68.676767 329.4619 329.4619 32456.196 32456.196 -3894.5202 -3894.5202 Loop time of 402.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.706 hours/ns, 2.487 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.98 | 401.98 | 401.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024843 | 0.024843 | 0.024843 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.03 Other | | 0.01107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.656032620793, Press = -1.26012532430838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 153.80677 153.80677 68.676767 68.676767 329.4619 329.4619 32456.196 32456.196 -3894.5202 -3894.5202 54000 158.75404 158.75404 72.404673 72.404673 334.18098 334.18098 32453.223 32453.223 -2790.7893 -2790.7893 Loop time of 390.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.221 ns/day, 108.484 hours/ns, 2.561 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.36 | 390.36 | 390.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024934 | 0.024934 | 0.024934 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.03 Other | | 0.03456 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.684670816215, Press = -1.01638884563899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 158.75404 158.75404 72.404673 72.404673 334.18098 334.18098 32453.223 32453.223 -2790.7893 -2790.7893 55000 157.34491 157.34491 71.507552 71.507552 332.19944 332.19944 32414.98 32414.98 887.15512 887.15512 Loop time of 375.598 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.333 hours/ns, 2.662 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.46 | 375.46 | 375.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082779 | 0.082779 | 0.082779 | 0.0 | 0.02 Other | | 0.01122 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.682800875676, Press = -0.385358398044222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 157.34491 157.34491 71.507552 71.507552 332.19944 332.19944 32414.98 32414.98 887.15512 887.15512 56000 154.64063 154.64063 69.998193 69.998193 327.57498 327.57498 32435.215 32435.215 -1379.4167 -1379.4167 Loop time of 378.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.186 hours/ns, 2.641 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.47 | 378.47 | 378.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044694 | 0.044694 | 0.044694 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.03 Other | | 0.03109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692696905818, Press = -1.07859140310268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 154.64063 154.64063 69.998193 69.998193 327.57498 327.57498 32435.215 32435.215 -1379.4167 -1379.4167 57000 156.81872 156.81872 68.332112 68.332112 342.45233 342.45233 32413.605 32413.605 600.76766 600.76766 Loop time of 371.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.161 hours/ns, 2.693 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.2 | 371.2 | 371.2 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044817 | 0.044817 | 0.044817 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.03 Other | | 0.01102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722573591142, Press = -0.167136171737615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 156.81872 156.81872 68.332112 68.332112 342.45233 342.45233 32413.605 32413.605 600.76766 600.76766 58000 152.69187 152.69187 69.419282 69.419282 322.27352 322.27352 32440.092 32440.092 -2296.9321 -2296.9321 Loop time of 373.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.648 hours/ns, 2.680 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.97 | 372.97 | 372.97 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024957 | 0.024957 | 0.024957 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.03 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714193496712, Press = -0.246701820610709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 152.69187 152.69187 69.419282 69.419282 322.27352 322.27352 32440.092 32440.092 -2296.9321 -2296.9321 59000 156.08203 156.08203 70.42328 70.42328 331.50823 331.50823 32414.667 32414.667 774.87839 774.87839 Loop time of 375.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.301 hours/ns, 2.663 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.3 | 375.3 | 375.3 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04489 | 0.04489 | 0.04489 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.03 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677728089364, Press = -1.57629940453113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 156.08203 156.08203 70.42328 70.42328 331.50823 331.50823 32414.667 32414.667 774.87839 774.87839 60000 154.54897 154.54897 68.199424 68.199424 334.18166 334.18166 32409.505 32409.505 778.83293 778.83293 Loop time of 379.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.227 ns/day, 105.533 hours/ns, 2.632 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.78 | 379.78 | 379.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.03 Other | | 0.01112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676285095375, Press = 1.29109305137705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 154.54897 154.54897 68.199424 68.199424 334.18166 334.18166 32409.505 32409.505 778.83293 778.83293 61000 158.96502 158.96502 72.394867 72.394867 335.03544 335.03544 32443.233 32443.233 -1707.3608 -1707.3608 Loop time of 355.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.666 hours/ns, 2.815 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.06 | 355.06 | 355.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.03 Other | | 0.01109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.678548182723, Press = -1.14156627648619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 158.96502 158.96502 72.394867 72.394867 335.03544 335.03544 32443.233 32443.233 -1707.3608 -1707.3608 62000 155.24684 155.24684 66.92627 66.92627 341.80972 341.80972 32454.651 32454.651 -3882.9587 -3882.9587 Loop time of 349.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.247 ns/day, 96.985 hours/ns, 2.864 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.97 | 348.97 | 348.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045043 | 0.045043 | 0.045043 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.04 Other | | 0.01115 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689653286917, Press = -1.37582429215618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 155.24684 155.24684 66.92627 66.92627 341.80972 341.80972 32454.651 32454.651 -3882.9587 -3882.9587 63000 154.49967 154.49967 69.127206 69.127206 330.40026 330.40026 32432.902 32432.902 -1364.6456 -1364.6456 Loop time of 332.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.309 hours/ns, 3.009 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 332.17 | 332.17 | 332.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 0.03 Other | | 0.0111 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.710984041771, Press = -1.20827670760166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 154.49967 154.49967 69.127206 69.127206 330.40026 330.40026 32432.902 32432.902 -1364.6456 -1364.6456 64000 156.22012 156.22012 69.457815 69.457815 335.77909 335.77909 32372.844 32372.844 4871.8367 4871.8367 Loop time of 315.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.611 hours/ns, 3.171 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 315.28 | 315.28 | 315.28 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.082789 | 0.082789 | 0.082789 | 0.0 | 0.03 Other | | 0.01099 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699722791995, Press = 0.346150486835625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 156.22012 156.22012 69.457815 69.457815 335.77909 335.77909 32372.844 32372.844 4871.8367 4871.8367 65000 155.11459 155.11459 70.445346 70.445346 327.67873 327.67873 32437.763 32437.763 -1605.5853 -1605.5853 Loop time of 316.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.979 hours/ns, 3.157 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.57 | 316.57 | 316.57 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.04 Other | | 0.01108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717718723663, Press = 0.497803647134611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 155.11459 155.11459 70.445346 70.445346 327.67873 327.67873 32437.763 32437.763 -1605.5853 -1605.5853 66000 154.91253 154.91253 71.02676 71.02676 324.6466 324.6466 32406.128 32406.128 1642.7149 1642.7149 Loop time of 316.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.273 ns/day, 87.955 hours/ns, 3.158 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 316.47 | 316.47 | 316.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.092366 | 0.092366 | 0.092366 | 0.0 | 0.03 Other | | 0.03104 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.71499869421, Press = -0.152690767659968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 154.91253 154.91253 71.02676 71.02676 324.6466 324.6466 32406.128 32406.128 1642.7149 1642.7149 67000 151.89066 151.89066 66.764423 66.764423 329.44732 329.44732 32424.072 32424.072 -912.89757 -912.89757 Loop time of 317.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.138 hours/ns, 3.152 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.17 | 317.17 | 317.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.085399 | 0.085399 | 0.085399 | 0.0 | 0.03 Other | | 0.01106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.668839564476, Press = -0.791913089193262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 151.89066 151.89066 66.764423 66.764423 329.44732 329.44732 32424.072 32424.072 -912.89757 -912.89757 68000 156.37224 156.37224 70.230545 70.230545 333.37727 333.37727 32448.664 32448.664 -2652.6213 -2652.6213 Loop time of 319.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.730 hours/ns, 3.131 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.31 | 319.31 | 319.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024904 | 0.024904 | 0.024904 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.08237 | 0.08237 | 0.08237 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655907882061, Press = 0.398888357080064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 156.37224 156.37224 70.230545 70.230545 333.37727 333.37727 32448.664 32448.664 -2652.6213 -2652.6213 69000 150.2549 150.2549 64.643279 64.643279 331.32584 331.32584 32439.603 32439.603 -2864.2761 -2864.2761 Loop time of 313.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.995 hours/ns, 3.193 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 313 | 313 | 313 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044943 | 0.044943 | 0.044943 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.04 Other | | 0.01112 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616131685674, Press = 0.880289159937391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 150.2549 150.2549 64.643279 64.643279 331.32584 331.32584 32439.603 32439.603 -2864.2761 -2864.2761 70000 155.87343 155.87343 72.147917 72.147917 324.02639 324.02639 32477.551 32477.551 -5147.9323 -5147.9323 Loop time of 292.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.296 ns/day, 81.201 hours/ns, 3.421 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.2 | 292.2 | 292.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02502 | 0.02502 | 0.02502 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085941 | 0.085941 | 0.085941 | 0.0 | 0.03 Other | | 0.01097 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.601964290739, Press = -0.578495675059934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 155.87343 155.87343 72.147917 72.147917 324.02639 324.02639 32477.551 32477.551 -5147.9323 -5147.9323 71000 153.96485 153.96485 69.638573 69.638573 326.3514 326.3514 32432.795 32432.795 -1254.2965 -1254.2965 Loop time of 273.425 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.951 hours/ns, 3.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.31 | 273.31 | 273.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024332 | 0.024332 | 0.024332 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081104 | 0.081104 | 0.081104 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.567194842681, Press = 0.592868623682178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 153.96485 153.96485 69.638573 69.638573 326.3514 326.3514 32432.795 32432.795 -1254.2965 -1254.2965 72000 154.30852 154.30852 71.177723 71.177723 321.7248 321.7248 32436.101 32436.101 -1385.4912 -1385.4912 Loop time of 268.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.688 hours/ns, 3.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.76 | 268.76 | 268.76 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024102 | 0.024102 | 0.024102 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080454 | 0.080454 | 0.080454 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.589208894826, Press = -0.305893040651831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 154.30852 154.30852 71.177723 71.177723 321.7248 321.7248 32436.101 32436.101 -1385.4912 -1385.4912 73000 160.68383 160.68383 72.065634 72.065634 342.9616 342.9616 32454.997 32454.997 -2780.3224 -2780.3224 Loop time of 268.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.513 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.13 | 268.13 | 268.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.080155 | 0.080155 | 0.080155 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633783249778, Press = 0.663874009421008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 160.68383 160.68383 72.065634 72.065634 342.9616 342.9616 32454.997 32454.997 -2780.3224 -2780.3224 74000 154.63706 154.63706 69.186575 69.186575 330.70222 330.70222 32457.675 32457.675 -3893.6839 -3893.6839 Loop time of 267.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.208 hours/ns, 3.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.03 | 267.03 | 267.03 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080444 | 0.080444 | 0.080444 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666426709558, Press = -0.384692573907844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 154.63706 154.63706 69.186575 69.186575 330.70222 330.70222 32457.675 32457.675 -3893.6839 -3893.6839 75000 157.64069 157.64069 70.90763 70.90763 335.66592 335.66592 32436.509 32436.509 -1203.9285 -1203.9285 Loop time of 267.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.330 hours/ns, 3.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.47 | 267.47 | 267.47 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080572 | 0.080572 | 0.080572 | 0.0 | 0.03 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.707226011909, Press = -0.425734667413298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 157.64069 157.64069 70.90763 70.90763 335.66592 335.66592 32436.509 32436.509 -1203.9285 -1203.9285 76000 152.96022 152.96022 67.858204 67.858204 329.35361 329.35361 32407.983 32407.983 840.6968 840.6968 Loop time of 268.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.660 hours/ns, 3.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.66 | 268.66 | 268.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080316 | 0.080316 | 0.080316 | 0.0 | 0.03 Other | | 0.01087 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690607780272, Press = 0.0231999806605361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 152.96022 152.96022 67.858204 67.858204 329.35361 329.35361 32407.983 32407.983 840.6968 840.6968 77000 159.03544 159.03544 70.38444 70.38444 343.08854 343.08854 32424.655 32424.655 -61.10692 -61.10692 Loop time of 268.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.708 hours/ns, 3.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.83 | 268.83 | 268.83 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080493 | 0.080493 | 0.080493 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.699257054724, Press = 0.147735593143267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 159.03544 159.03544 70.38444 70.38444 343.08854 343.08854 32424.655 32424.655 -61.10692 -61.10692 78000 157.11733 157.11733 68.441765 68.441765 343.18362 343.18362 32459.535 32459.535 -4081.5115 -4081.5115 Loop time of 268.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.715 hours/ns, 3.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.86 | 268.86 | 268.86 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080617 | 0.080617 | 0.080617 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714960674952, Press = 0.700552493855542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 157.11733 157.11733 68.441765 68.441765 343.18362 343.18362 32459.535 32459.535 -4081.5115 -4081.5115 79000 157.43321 157.43321 71.859072 71.859072 331.18076 331.18076 32471.497 32471.497 -4513.2717 -4513.2717 Loop time of 267.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.324 hours/ns, 3.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.45 | 267.45 | 267.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080189 | 0.080189 | 0.080189 | 0.0 | 0.03 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772054280876, Press = -0.820443382812781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 157.43321 157.43321 71.859072 71.859072 331.18076 331.18076 32471.497 32471.497 -4513.2717 -4513.2717 80000 155.83349 155.83349 70.152345 70.152345 331.59491 331.59491 32409.278 32409.278 1365.4059 1365.4059 Loop time of 268.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.507 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.11 | 268.11 | 268.11 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080523 | 0.080523 | 0.080523 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782353534509, Press = -0.323578804509682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 155.83349 155.83349 70.152345 70.152345 331.59491 331.59491 32409.278 32409.278 1365.4059 1365.4059 81000 155.4803 155.4803 70.536805 70.536805 328.74012 328.74012 32395.971 32395.971 2651.8031 2651.8031 Loop time of 266.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.125 hours/ns, 3.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.73 | 266.73 | 266.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080731 | 0.080731 | 0.080731 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841792657785, Press = -0.0346467428612665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 155.4803 155.4803 70.536805 70.536805 328.74012 328.74012 32395.971 32395.971 2651.8031 2651.8031 82000 157.51528 157.51528 72.741172 72.741172 328.08455 328.08455 32426.422 32426.422 87.508788 87.508788 Loop time of 268.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.521 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.16 | 268.16 | 268.16 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080725 | 0.080725 | 0.080725 | 0.0 | 0.03 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850079826254, Press = -0.446769285601667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 157.51528 157.51528 72.741172 72.741172 328.08455 328.08455 32426.422 32426.422 87.508788 87.508788 83000 155.62829 155.62829 68.100145 68.100145 338.74295 338.74295 32390.397 32390.397 2766.3554 2766.3554 Loop time of 267.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.279 hours/ns, 3.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.29 | 267.29 | 267.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080949 | 0.080949 | 0.080949 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834470871327, Press = -0.492887907525509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 155.62829 155.62829 68.100145 68.100145 338.74295 338.74295 32390.397 32390.397 2766.3554 2766.3554 84000 157.77186 157.77186 72.661692 72.661692 329.38515 329.38515 32398.701 32398.701 2756.157 2756.157 Loop time of 267.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.391 hours/ns, 3.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.69 | 267.69 | 267.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.080602 | 0.080602 | 0.080602 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843393406332, Press = 1.082623900861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 157.77186 157.77186 72.661692 72.661692 329.38515 329.38515 32398.701 32398.701 2756.157 2756.157 85000 157.25662 157.25662 69.668787 69.668787 338.97396 338.97396 32460.387 32460.387 -3870.6561 -3870.6561 Loop time of 268.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.601 hours/ns, 3.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.45 | 268.45 | 268.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024159 | 0.024159 | 0.024159 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081026 | 0.081026 | 0.081026 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128010 ave 128010 max 128010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128010 Ave neighs/atom = 64.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840106444889, Press = 0.559740394773175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 157.25662 157.25662 69.668787 69.668787 338.97396 338.97396 32460.387 32460.387 -3870.6561 -3870.6561 86000 156.10305 156.10305 70.367667 70.367667 331.80478 331.80478 32427.78 32427.78 -591.13094 -591.13094 Loop time of 272.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.675 hours/ns, 3.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.31 | 272.31 | 272.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024259 | 0.024259 | 0.024259 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081168 | 0.081168 | 0.081168 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891092679377, Press = -0.480406167662559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 156.10305 156.10305 70.367667 70.367667 331.80478 331.80478 32427.78 32427.78 -591.13094 -591.13094 87000 153.18184 153.18184 67.237865 67.237865 332.61205 332.61205 32398.208 32398.208 1692.6949 1692.6949 Loop time of 272.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.601 hours/ns, 3.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.05 | 272.05 | 272.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081062 | 0.081062 | 0.081062 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881585853567, Press = -0.184598207615191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 153.18184 153.18184 67.237865 67.237865 332.61205 332.61205 32398.208 32398.208 1692.6949 1692.6949 88000 153.88287 153.88287 68.615126 68.615126 329.99498 329.99498 32401.738 32401.738 1668.1945 1668.1945 Loop time of 273.496 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.971 hours/ns, 3.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.38 | 273.38 | 273.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081273 | 0.081273 | 0.081273 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.880378831231, Press = 0.0348946634834144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 153.88287 153.88287 68.615126 68.615126 329.99498 329.99498 32401.738 32401.738 1668.1945 1668.1945 89000 156.37925 156.37925 70.037616 70.037616 334.15106 334.15106 32385.621 32385.621 3673.4209 3673.4209 Loop time of 268.231 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.508 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.12 | 268.12 | 268.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024022 | 0.024022 | 0.024022 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.080743 | 0.080743 | 0.080743 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872086920574, Press = 0.328966234473885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 156.37925 156.37925 70.037616 70.037616 334.15106 334.15106 32385.621 32385.621 3673.4209 3673.4209 90000 156.3142 156.3142 69.74344 69.74344 335.0378 335.0378 32441.694 32441.694 -2024.583 -2024.583 Loop time of 268.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.587 hours/ns, 3.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.4 | 268.4 | 268.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080794 | 0.080794 | 0.080794 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845383951209, Press = 0.788892952905943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 156.3142 156.3142 69.74344 69.74344 335.0378 335.0378 32441.694 32441.694 -2024.583 -2024.583 91000 157.09351 157.09351 70.357512 70.357512 335.67726 335.67726 32443.978 32443.978 -2106.7414 -2106.7414 Loop time of 267.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.219 hours/ns, 3.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.07 | 267.07 | 267.07 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081182 | 0.081182 | 0.081182 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821029178507, Press = -0.631054960175019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 157.09351 157.09351 70.357512 70.357512 335.67726 335.67726 32443.978 32443.978 -2106.7414 -2106.7414 92000 153.67079 153.67079 65.829616 65.829616 339.95441 339.95441 32412.883 32412.883 17.254621 17.254621 Loop time of 266.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 73.976 hours/ns, 3.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.2 | 266.2 | 266.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024174 | 0.024174 | 0.024174 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080721 | 0.080721 | 0.080721 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791507750149, Press = -0.799417725370625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 153.67079 153.67079 65.829616 65.829616 339.95441 339.95441 32412.883 32412.883 17.254621 17.254621 93000 155.73007 155.73007 71.281596 71.281596 326.82431 326.82431 32400.939 32400.939 2236.5584 2236.5584 Loop time of 268.334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.537 hours/ns, 3.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.22 | 268.22 | 268.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024062 | 0.024062 | 0.024062 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080902 | 0.080902 | 0.080902 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781870382311, Press = 0.0226928642184242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 155.73007 155.73007 71.281596 71.281596 326.82431 326.82431 32400.939 32400.939 2236.5584 2236.5584 94000 155.54549 155.54549 68.890653 68.890653 335.36319 335.36319 32449.941 32449.941 -3076.0373 -3076.0373 Loop time of 267.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.438 hours/ns, 3.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.86 | 267.86 | 267.86 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080509 | 0.080509 | 0.080509 | 0.0 | 0.03 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777600248947, Press = -0.373967414226195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 155.54549 155.54549 68.890653 68.890653 335.36319 335.36319 32449.941 32449.941 -3076.0373 -3076.0373 95000 158.09208 158.09208 71.661466 71.661466 334.4954 334.4954 32431.583 32431.583 -592.783 -592.783 Loop time of 268.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.538 hours/ns, 3.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.22 | 268.22 | 268.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024135 | 0.024135 | 0.024135 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080879 | 0.080879 | 0.080879 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812056405972, Press = -0.222856180066983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 158.09208 158.09208 71.661466 71.661466 334.4954 334.4954 32431.583 32431.583 -592.783 -592.783 96000 155.73095 155.73095 70.993515 70.993515 327.94263 327.94263 32408.304 32408.304 1520.0684 1520.0684 Loop time of 267.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.308 hours/ns, 3.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.39 | 267.39 | 267.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024093 | 0.024093 | 0.024093 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.08046 | 0.08046 | 0.08046 | 0.0 | 0.03 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824232991936, Press = -0.874335370644632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 155.73095 155.73095 70.993515 70.993515 327.94263 327.94263 32408.304 32408.304 1520.0684 1520.0684 97000 150.48916 150.48916 66.204483 66.204483 326.1904 326.1904 32390.922 32390.922 2188.9385 2188.9385 Loop time of 268.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.697 hours/ns, 3.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.79 | 268.79 | 268.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024085 | 0.024085 | 0.024085 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081375 | 0.081375 | 0.081375 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823839217591, Press = 0.177880603808351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 150.48916 150.48916 66.204483 66.204483 326.1904 326.1904 32390.922 32390.922 2188.9385 2188.9385 98000 154.98169 154.98169 70.127231 70.127231 328.39552 328.39552 32421.083 32421.083 55.57119 55.57119 Loop time of 269.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 74.927 hours/ns, 3.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.62 | 269.62 | 269.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080678 | 0.080678 | 0.080678 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798015542674, Press = -1.11324885618911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 154.98169 154.98169 70.127231 70.127231 328.39552 328.39552 32421.083 32421.083 55.57119 55.57119 99000 154.83107 154.83107 70.717493 70.717493 325.52822 325.52822 32412.673 32412.673 964.05775 964.05775 Loop time of 268.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.517 hours/ns, 3.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.14 | 268.14 | 268.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024167 | 0.024167 | 0.024167 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080551 | 0.080551 | 0.080551 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79983905235, Press = -0.152771304769858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 154.83107 154.83107 70.717493 70.717493 325.52822 325.52822 32412.673 32412.673 964.05775 964.05775 100000 152.30374 152.30374 69.742164 69.742164 319.52184 319.52184 32428.859 32428.859 -858.68047 -858.68047 Loop time of 268.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.669 hours/ns, 3.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.69 | 268.69 | 268.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08028 | 0.08028 | 0.08028 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791896484527, Press = 0.0816425853888866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 152.30374 152.30374 69.742164 69.742164 319.52184 319.52184 32428.859 32428.859 -858.68047 -858.68047 101000 154.79148 154.79148 68.259296 68.259296 334.88849 334.88849 32418.461 32418.461 13.044707 13.044707 Loop time of 266.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.083 hours/ns, 3.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.58 | 266.58 | 266.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.081104 | 0.081104 | 0.081104 | 0.0 | 0.03 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811005589738, Press = 0.418665739466203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 154.79148 154.79148 68.259296 68.259296 334.88849 334.88849 32418.461 32418.461 13.044707 13.044707 102000 153.21258 153.21258 70.543625 70.543625 319.93739 319.93739 32425.41 32425.41 -420.61281 -420.61281 Loop time of 269.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.789 hours/ns, 3.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.12 | 269.12 | 269.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024168 | 0.024168 | 0.024168 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080912 | 0.080912 | 0.080912 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.81300651444, Press = -0.171125261219787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 153.21258 153.21258 70.543625 70.543625 319.93739 319.93739 32425.41 32425.41 -420.61281 -420.61281 103000 157.09876 157.09876 71.268073 71.268073 332.17364 332.17364 32426.011 32426.011 -231.93651 -231.93651 Loop time of 268.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.490 hours/ns, 3.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.05 | 268.05 | 268.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080834 | 0.080834 | 0.080834 | 0.0 | 0.03 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804637422986, Press = 0.0322347402579636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 157.09876 157.09876 71.268073 71.268073 332.17364 332.17364 32426.011 32426.011 -231.93651 -231.93651 104000 151.71151 151.71151 68.883839 68.883839 320.55167 320.55167 32453.303 32453.303 -3524.0117 -3524.0117 Loop time of 271.558 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.433 hours/ns, 3.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.44 | 271.44 | 271.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02424 | 0.02424 | 0.02424 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.081082 | 0.081082 | 0.081082 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782177519095, Press = 0.0424820038590529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 151.71151 151.71151 68.883839 68.883839 320.55167 320.55167 32453.303 32453.303 -3524.0117 -3524.0117 105000 154.72355 154.72355 72.597149 72.597149 317.83766 317.83766 32448.889 32448.889 -2342.3094 -2342.3094 Loop time of 269.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.797 hours/ns, 3.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.15 | 269.15 | 269.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024111 | 0.024111 | 0.024111 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080822 | 0.080822 | 0.080822 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.775014716369, Press = -0.585251577758922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 154.72355 154.72355 72.597149 72.597149 317.83766 317.83766 32448.889 32448.889 -2342.3094 -2342.3094 106000 156.3134 156.3134 71.759475 71.759475 327.23242 327.23242 32371.186 32371.186 5444.7046 5444.7046 Loop time of 269.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 74.920 hours/ns, 3.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.6 | 269.6 | 269.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 0.01 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.080927 | 0.080927 | 0.080927 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769711629466, Press = 0.164722891553263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 156.3134 156.3134 71.759475 71.759475 327.23242 327.23242 32371.186 32371.186 5444.7046 5444.7046 107000 151.97784 151.97784 70.890032 70.890032 313.81822 313.81822 32409.547 32409.547 1378.9918 1378.9918 Loop time of 268.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.702 hours/ns, 3.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.81 | 268.81 | 268.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024201 | 0.024201 | 0.024201 | 0.0 | 0.01 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.080895 | 0.080895 | 0.080895 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770290417894, Press = 0.585567828951327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 151.97784 151.97784 70.890032 70.890032 313.81822 313.81822 32409.547 32409.547 1378.9918 1378.9918 108000 155.36099 155.36099 69.345442 69.345442 332.88905 332.88905 32431.48 32431.48 -1006.069 -1006.069 Loop time of 270.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.147 hours/ns, 3.696 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.41 | 270.41 | 270.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02431 | 0.02431 | 0.02431 | 0.0 | 0.01 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.080988 | 0.080988 | 0.080988 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741258756755, Press = 0.112685086763024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 155.36099 155.36099 69.345442 69.345442 332.88905 332.88905 32431.48 32431.48 -1006.069 -1006.069 109000 156.30647 156.30647 70.54902 70.54902 331.8902 331.8902 32430.152 32430.152 -784.82493 -784.82493 Loop time of 266.645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.068 hours/ns, 3.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.53 | 266.53 | 266.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024221 | 0.024221 | 0.024221 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080905 | 0.080905 | 0.080905 | 0.0 | 0.03 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724774942595, Press = -0.413066774326259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 156.30647 156.30647 70.54902 70.54902 331.8902 331.8902 32430.152 32430.152 -784.82493 -784.82493 110000 154.65726 154.65726 67.02026 67.02026 339.16426 339.16426 32393.468 32393.468 2371.1549 2371.1549 Loop time of 269.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.805 hours/ns, 3.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.18 | 269.18 | 269.18 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080988 | 0.080988 | 0.080988 | 0.0 | 0.03 Other | | 0.01061 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.7291663023, Press = -0.171313053082279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 154.65726 154.65726 67.02026 67.02026 339.16426 339.16426 32393.468 32393.468 2371.1549 2371.1549 111000 155.7794 155.7794 68.909108 68.909108 336.19702 336.19702 32439.522 32439.522 -1899.3908 -1899.3908 Loop time of 266.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.108 hours/ns, 3.748 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.67 | 266.67 | 266.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024211 | 0.024211 | 0.024211 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081162 | 0.081162 | 0.081162 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.702980640961, Press = 0.255849972505668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 155.7794 155.7794 68.909108 68.909108 336.19702 336.19702 32439.522 32439.522 -1899.3908 -1899.3908 112000 154.24781 154.24781 69.020329 69.020329 329.83915 329.83915 32430.511 32430.511 -1067.4076 -1067.4076 Loop time of 270.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 75.094 hours/ns, 3.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.22 | 270.22 | 270.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024422 | 0.024422 | 0.024422 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081486 | 0.081486 | 0.081486 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.717868587254, Press = 0.051588911416451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 154.24781 154.24781 69.020329 69.020329 329.83915 329.83915 32430.511 32430.511 -1067.4076 -1067.4076 113000 156.21705 156.21705 68.180563 68.180563 340.71029 340.71029 32436.786 32436.786 -1843.5444 -1843.5444 Loop time of 267.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.193 hours/ns, 3.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.98 | 266.98 | 266.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.080968 | 0.080968 | 0.080968 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.754662972671, Press = -0.381630152224741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 156.21705 156.21705 68.180563 68.180563 340.71029 340.71029 32436.786 32436.786 -1843.5444 -1843.5444 114000 157.80662 157.80662 70.615741 70.615741 337.43773 337.43773 32400.863 32400.863 2169.0148 2169.0148 Loop time of 268.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.479 hours/ns, 3.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.01 | 268.01 | 268.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024199 | 0.024199 | 0.024199 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080663 | 0.080663 | 0.080663 | 0.0 | 0.03 Other | | 0.01189 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.760580347109, Press = -0.00770087258108423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 157.80662 157.80662 70.615741 70.615741 337.43773 337.43773 32400.863 32400.863 2169.0148 2169.0148 115000 153.14707 153.14707 69.367024 69.367024 324.23746 324.23746 32398.631 32398.631 2090.6501 2090.6501 Loop time of 269.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.772 hours/ns, 3.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.06 | 269.06 | 269.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024161 | 0.024161 | 0.024161 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.081058 | 0.081058 | 0.081058 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.739437287677, Press = 0.22223527602691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 153.14707 153.14707 69.367024 69.367024 324.23746 324.23746 32398.631 32398.631 2090.6501 2090.6501 116000 158.29934 158.29934 70.24009 70.24009 340.79841 340.79841 32417.756 32417.756 521.71093 521.71093 Loop time of 270.644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.179 hours/ns, 3.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.53 | 270.53 | 270.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024318 | 0.024318 | 0.024318 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080885 | 0.080885 | 0.080885 | 0.0 | 0.03 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743738317861, Press = 0.218433710293886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 158.29934 158.29934 70.24009 70.24009 340.79841 340.79841 32417.756 32417.756 521.71093 521.71093 117000 155.52333 155.52333 69.190181 69.190181 334.11821 334.11821 32425.217 32425.217 -463.92168 -463.92168 Loop time of 267.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.383 hours/ns, 3.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.66 | 267.66 | 267.66 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024253 | 0.024253 | 0.024253 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081962 | 0.081962 | 0.081962 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.752469763728, Press = 0.404839201738396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 155.52333 155.52333 69.190181 69.190181 334.11821 334.11821 32425.217 32425.217 -463.92168 -463.92168 118000 158.73687 158.73687 72.232598 72.232598 334.78049 334.78049 32441.515 32441.515 -1596.798 -1596.798 Loop time of 267.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.167 hours/ns, 3.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.89 | 266.89 | 266.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081016 | 0.081016 | 0.081016 | 0.0 | 0.03 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79071949224, Press = -0.103048557406421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 158.73687 158.73687 72.232598 72.232598 334.78049 334.78049 32441.515 32441.515 -1596.798 -1596.798 119000 154.28762 154.28762 69.57472 69.57472 327.84767 327.84767 32410.233 32410.233 1021.5077 1021.5077 Loop time of 267.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.378 hours/ns, 3.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.64 | 267.64 | 267.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.080818 | 0.080818 | 0.080818 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.794947608585, Press = 0.427900477134837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 154.28762 154.28762 69.57472 69.57472 327.84767 327.84767 32410.233 32410.233 1021.5077 1021.5077 120000 156.04724 156.04724 69.97998 69.97998 333.08919 333.08919 32431.046 32431.046 -932.97672 -932.97672 Loop time of 270.894 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.248 hours/ns, 3.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.78 | 270.78 | 270.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024222 | 0.024222 | 0.024222 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.081302 | 0.081302 | 0.081302 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.824909300846, Press = 0.0674921161028194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 156.04724 156.04724 69.97998 69.97998 333.08919 333.08919 32431.046 32431.046 -932.97672 -932.97672 121000 157.02786 157.02786 70.237957 70.237957 335.88591 335.88591 32402.31 32402.31 2041.851 2041.851 Loop time of 267.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.365 hours/ns, 3.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.59 | 267.59 | 267.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024375 | 0.024375 | 0.024375 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084836 | 0.084836 | 0.084836 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834974422028, Press = 0.555117101922303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 157.02786 157.02786 70.237957 70.237957 335.88591 335.88591 32402.31 32402.31 2041.851 2041.851 122000 153.49347 153.49347 68.521879 68.521879 328.84883 328.84883 32418.067 32418.067 23.881008 23.881008 Loop time of 272.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.318 ns/day, 75.565 hours/ns, 3.676 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.92 | 271.92 | 271.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.080866 | 0.080866 | 0.080866 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.852396638219, Press = 0.10315132757809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 153.49347 153.49347 68.521879 68.521879 328.84883 328.84883 32418.067 32418.067 23.881008 23.881008 123000 155.67498 155.67498 70.248345 70.248345 330.60992 330.60992 32437.108 32437.108 -1430.9422 -1430.9422 Loop time of 269.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.774 hours/ns, 3.715 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.07 | 269.07 | 269.07 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024322 | 0.024322 | 0.024322 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081027 | 0.081027 | 0.081027 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856899051368, Press = 0.412624130094671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 155.67498 155.67498 70.248345 70.248345 330.60992 330.60992 32437.108 32437.108 -1430.9422 -1430.9422 124000 160.66092 160.66092 72.845553 72.845553 339.85455 339.85455 32421.111 32421.111 799.93899 799.93899 Loop time of 271.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.319 ns/day, 75.324 hours/ns, 3.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.05 | 271.05 | 271.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08159 | 0.08159 | 0.08159 | 0.0 | 0.03 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873016321927, Press = 0.357089955625929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 160.66092 160.66092 72.845553 72.845553 339.85455 339.85455 32421.111 32421.111 799.93899 799.93899 125000 152.88842 152.88842 67.824683 67.824683 329.20546 329.20546 32416.347 32416.347 30.992916 30.992916 Loop time of 268.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.634 hours/ns, 3.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.57 | 268.57 | 268.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024315 | 0.024315 | 0.024315 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.080484 | 0.080484 | 0.080484 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888849436874, Press = 0.735694654136086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 152.88842 152.88842 67.824683 67.824683 329.20546 329.20546 32416.347 32416.347 30.992916 30.992916 126000 158.18041 158.18041 68.099147 68.099147 348.62379 348.62379 32432.187 32432.187 -1261.6267 -1261.6267 Loop time of 267.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.366 hours/ns, 3.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.6 | 267.6 | 267.6 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02432 | 0.02432 | 0.02432 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081114 | 0.081114 | 0.081114 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88169289269, Press = 0.275772474834213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 158.18041 158.18041 68.099147 68.099147 348.62379 348.62379 32432.187 32432.187 -1261.6267 -1261.6267 127000 154.35155 154.35155 68.538174 68.538174 332.10662 332.10662 32422.609 32422.609 -422.35513 -422.35513 Loop time of 267.068 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.186 hours/ns, 3.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.95 | 266.95 | 266.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080498 | 0.080498 | 0.080498 | 0.0 | 0.03 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893595216823, Press = -0.236267840649052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 154.35155 154.35155 68.538174 68.538174 332.10662 332.10662 32422.609 32422.609 -422.35513 -422.35513 128000 155.08294 155.08294 71.229372 71.229372 324.522 324.522 32386.959 32386.959 3678.7378 3678.7378 Loop time of 269.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.857 hours/ns, 3.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.37 | 269.37 | 269.37 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024176 | 0.024176 | 0.024176 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.03 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910515280204, Press = 0.334487929963942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 155.08294 155.08294 71.229372 71.229372 324.522 324.522 32386.959 32386.959 3678.7378 3678.7378 129000 152.35669 152.35669 68.761113 68.761113 323.52351 323.52351 32426.135 32426.135 -851.68759 -851.68759 Loop time of 268.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.637 hours/ns, 3.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.58 | 268.58 | 268.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02414 | 0.02414 | 0.02414 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.080789 | 0.080789 | 0.080789 | 0.0 | 0.03 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922560478017, Press = 0.212751938368266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 152.35669 152.35669 68.761113 68.761113 323.52351 323.52351 32426.135 32426.135 -851.68759 -851.68759 130000 157.57749 157.57749 70.115833 70.115833 338.48564 338.48564 32431.531 32431.531 -826.50597 -826.50597 Loop time of 269.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.754 hours/ns, 3.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269 | 269 | 269 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02396 | 0.02396 | 0.02396 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080359 | 0.080359 | 0.080359 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936024382161, Press = 0.178543515164273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 157.57749 157.57749 70.115833 70.115833 338.48564 338.48564 32431.531 32431.531 -826.50597 -826.50597 131000 156.41006 156.41006 71.436485 71.436485 328.8565 328.8565 32424.688 32424.688 -78.386826 -78.386826 Loop time of 267.684 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.357 hours/ns, 3.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.57 | 267.57 | 267.57 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.080838 | 0.080838 | 0.080838 | 0.0 | 0.03 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.940862414638, Press = -0.361331653208479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 156.41006 156.41006 71.436485 71.436485 328.8565 328.8565 32424.688 32424.688 -78.386826 -78.386826 132000 152.92986 152.92986 68.846068 68.846068 325.41295 325.41295 32422.844 32422.844 -417.59777 -417.59777 Loop time of 266.951 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.153 hours/ns, 3.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.84 | 266.84 | 266.84 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02402 | 0.02402 | 0.02402 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080745 | 0.080745 | 0.080745 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932219822318, Press = 0.449156889477496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 152.92986 152.92986 68.846068 68.846068 325.41295 325.41295 32422.844 32422.844 -417.59777 -417.59777 133000 157.7147 157.7147 72.488543 72.488543 329.83405 329.83405 32410.336 32410.336 1560.1638 1560.1638 Loop time of 269.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.754 hours/ns, 3.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269 | 269 | 269 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080827 | 0.080827 | 0.080827 | 0.0 | 0.03 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91811196203, Press = -0.110975392718953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 157.7147 157.7147 72.488543 72.488543 329.83405 329.83405 32410.336 32410.336 1560.1638 1560.1638 134000 155.47471 155.47471 69.114297 69.114297 334.22374 334.22374 32417.256 32417.256 291.15795 291.15795 Loop time of 266.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.324 ns/day, 74.164 hours/ns, 3.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.87 | 266.87 | 266.87 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080512 | 0.080512 | 0.080512 | 0.0 | 0.03 Other | | 0.01064 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914122367619, Press = 0.0443250588252819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 155.47471 155.47471 69.114297 69.114297 334.22374 334.22374 32417.256 32417.256 291.15795 291.15795 135000 156.5777 156.5777 69.811927 69.811927 335.79251 335.79251 32437.81 32437.81 -1595.249 -1595.249 Loop time of 267.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.428 hours/ns, 3.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.82 | 267.82 | 267.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024139 | 0.024139 | 0.024139 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128006 ave 128006 max 128006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128006 Ave neighs/atom = 64.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936330060827, Press = -0.54019424827053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 156.5777 156.5777 69.811927 69.811927 335.79251 335.79251 32437.81 32437.81 -1595.249 -1595.249 136000 153.98902 153.98902 67.094242 67.094242 336.29179 336.29179 32390.931 32390.931 2472.5102 2472.5102 Loop time of 268.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.685 hours/ns, 3.719 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.75 | 268.75 | 268.75 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080538 | 0.080538 | 0.080538 | 0.0 | 0.03 Other | | 0.01058 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.943294943884, Press = -0.211940974887398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 153.98902 153.98902 67.094242 67.094242 336.29179 336.29179 32390.931 32390.931 2472.5102 2472.5102 137000 158.03177 158.03177 71.285287 71.285287 335.71786 335.71786 32417.3 32417.3 729.36568 729.36568 Loop time of 267.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.323 ns/day, 74.356 hours/ns, 3.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 267.56 | 267.56 | 267.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080473 | 0.080473 | 0.080473 | 0.0 | 0.03 Other | | 0.01119 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.964401894469, Press = 0.462047261688431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 158.03177 158.03177 71.285287 71.285287 335.71786 335.71786 32417.3 32417.3 729.36568 729.36568 138000 156.59192 156.59192 70.726336 70.726336 332.30869 332.30869 32438.525 32438.525 -1531.975 -1531.975 Loop time of 270.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.320 ns/day, 75.078 hours/ns, 3.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.17 | 270.17 | 270.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.080997 | 0.080997 | 0.080997 | 0.0 | 0.03 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128008 ave 128008 max 128008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128008 Ave neighs/atom = 64.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975391502392, Press = 0.267925787582448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 156.59192 156.59192 70.726336 70.726336 332.30869 332.30869 32438.525 32438.525 -1531.975 -1531.975 139000 156.12458 156.12458 68.506974 68.506974 339.08921 339.08921 32438.184 32438.184 -1915.2059 -1915.2059 Loop time of 268.441 on 1 procs for 1000 steps with 2000 atoms Performance: 0.322 ns/day, 74.567 hours/ns, 3.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.33 | 268.33 | 268.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.080231 | 0.080231 | 0.080231 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 32420.5605048699 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0