# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.318260610103607*${_u_distance} variable latticeconst_converted equal 3.318260610103607*1 lattice bcc ${latticeconst_converted} lattice bcc 3.31826061010361 Lattice spacing in x,y,z = 3.31826 3.31826 3.31826 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.1826 33.1826 33.1826) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000229836 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36536.8813749086 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*${_u_distance}) variable V0_metal equal 36536.8813749086/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36536.8813749086*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36536.8813749086 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 75.506149 75.506149 -0.24118132 -0.24118132 293.15 293.15 36536.881 36536.881 2214.403 2214.403 1000 153.69618 153.69618 79.795096 79.795096 286.00482 286.00482 36848.529 36848.529 929.52284 929.52284 Loop time of 904.577 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 251.271 hours/ns, 1.105 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 904.2 | 904.2 | 904.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32089 | 0.32089 | 0.32089 | 0.0 | 0.04 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 153.69618 153.69618 79.795096 79.795096 286.00482 286.00482 36848.529 36848.529 929.52284 929.52284 2000 152.94878 152.94878 75.716751 75.716751 298.89593 298.89593 36904.923 36904.923 -2749.825 -2749.825 Loop time of 904.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 251.205 hours/ns, 1.106 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 903.93 | 903.93 | 903.93 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082136 | 0.082136 | 0.082136 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28926 | 0.28926 | 0.28926 | 0.0 | 0.03 Other | | 0.04156 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124074 ave 124074 max 124074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124074 Ave neighs/atom = 62.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 152.94878 152.94878 75.716751 75.716751 298.89593 298.89593 36904.923 36904.923 -2749.825 -2749.825 3000 150.93203 150.93203 77.3671 77.3671 284.70388 284.70388 36823.411 36823.411 1754.8208 1754.8208 Loop time of 911.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 253.145 hours/ns, 1.097 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 910.89 | 910.89 | 910.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073656 | 0.073656 | 0.073656 | 0.0 | 0.01 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34997 | 0.34997 | 0.34997 | 0.0 | 0.04 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124102 ave 124102 max 124102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124102 Ave neighs/atom = 62.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 150.93203 150.93203 77.3671 77.3671 284.70388 284.70388 36823.411 36823.411 1754.8208 1754.8208 4000 150.3817 150.3817 80.9178 80.9178 268.83249 268.83249 36811.999 36811.999 2751.4496 2751.4496 Loop time of 912.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.095 ns/day, 253.374 hours/ns, 1.096 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 911.79 | 911.79 | 911.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19917 | 0.19917 | 0.19917 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3865 ave 3865 max 3865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124380 ave 124380 max 124380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124380 Ave neighs/atom = 62.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 150.3817 150.3817 80.9178 80.9178 268.83249 268.83249 36811.999 36811.999 2751.4496 2751.4496 5000 152.14647 152.14647 74.118815 74.118815 301.97508 301.97508 36834.201 36834.201 740.63179 740.63179 Loop time of 901.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.449 hours/ns, 1.109 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 901.23 | 901.23 | 901.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053765 | 0.053765 | 0.053765 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29973 | 0.29973 | 0.29973 | 0.0 | 0.03 Other | | 0.03102 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124212 ave 124212 max 124212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124212 Ave neighs/atom = 62.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.174698866058, Press = -170.099891915487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 152.14647 152.14647 74.118815 74.118815 301.97508 301.97508 36834.201 36834.201 740.63179 740.63179 6000 154.97483 154.97483 77.820399 77.820399 298.59561 298.59561 36830.514 36830.514 1735.4604 1735.4604 Loop time of 882.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.098 ns/day, 245.217 hours/ns, 1.133 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 882.35 | 882.35 | 882.35 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083601 | 0.083601 | 0.083601 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33295 | 0.33295 | 0.33295 | 0.0 | 0.04 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3759 ave 3759 max 3759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124320 ave 124320 max 124320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124320 Ave neighs/atom = 62.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.310523271623, Press = 17.2657162822115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 154.97483 154.97483 77.820399 77.820399 298.59561 298.59561 36830.514 36830.514 1735.4604 1735.4604 7000 153.33527 153.33527 71.020035 71.020035 318.56848 318.56848 36830.014 36830.014 736.4459 736.4459 Loop time of 883.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.098 ns/day, 245.367 hours/ns, 1.132 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 882.85 | 882.85 | 882.85 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28274 | 0.28274 | 0.28274 | 0.0 | 0.03 Other | | 0.03546 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124378 ave 124378 max 124378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124378 Ave neighs/atom = 62.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.586854327973, Press = -44.9880581046298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 153.33527 153.33527 71.020035 71.020035 318.56848 318.56848 36830.014 36830.014 736.4459 736.4459 8000 153.70577 153.70577 76.770869 76.770869 297.74602 297.74602 36839.407 36839.407 1017.8044 1017.8044 Loop time of 940.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.092 ns/day, 261.237 hours/ns, 1.063 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 940.01 | 940.01 | 940.01 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13398 | 0.13398 | 0.13398 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21516 | 0.21516 | 0.21516 | 0.0 | 0.02 Other | | 0.09091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124516 ave 124516 max 124516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124516 Ave neighs/atom = 62.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465872669359, Press = -19.1612603640344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 153.70577 153.70577 76.770869 76.770869 297.74602 297.74602 36839.407 36839.407 1017.8044 1017.8044 9000 150.44137 150.44137 76.746473 76.746473 285.20688 285.20688 36922.992 36922.992 -3456.6151 -3456.6151 Loop time of 926.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.093 ns/day, 257.438 hours/ns, 1.079 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 926.34 | 926.34 | 926.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083903 | 0.083903 | 0.083903 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33938 | 0.33938 | 0.33938 | 0.0 | 0.04 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124234 ave 124234 max 124234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124234 Ave neighs/atom = 62.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.044252518892, Press = -16.1455669272633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 150.44137 150.44137 76.746473 76.746473 285.20688 285.20688 36922.992 36922.992 -3456.6151 -3456.6151 10000 153.042 153.042 75.121607 75.121607 301.55997 301.55997 36860.332 36860.332 -451.7187 -451.7187 Loop time of 895.502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 248.750 hours/ns, 1.117 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 894.98 | 894.98 | 894.98 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 0.00 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37365 | 0.37365 | 0.37365 | 0.0 | 0.04 Other | | 0.121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123964 ave 123964 max 123964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123964 Ave neighs/atom = 61.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.338949210746, Press = -9.76532598410896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 153.042 153.042 75.121607 75.121607 301.55997 301.55997 36860.332 36860.332 -451.7187 -451.7187 11000 151.08178 151.08178 77.493593 77.493593 284.79389 284.79389 36855.671 36855.671 145.46731 145.46731 Loop time of 884.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.098 ns/day, 245.812 hours/ns, 1.130 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 884.45 | 884.45 | 884.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043531 | 0.043531 | 0.043531 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32361 | 0.32361 | 0.32361 | 0.0 | 0.04 Other | | 0.1009 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124198 ave 124198 max 124198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124198 Ave neighs/atom = 62.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177143856549, Press = 1.74166612526182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 151.08178 151.08178 77.493593 77.493593 284.79389 284.79389 36855.671 36855.671 145.46731 145.46731 12000 155.85727 155.85727 78.978974 78.978974 297.52696 297.52696 36856.809 36856.809 476.33166 476.33166 Loop time of 900.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.266 hours/ns, 1.110 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 900.67 | 900.67 | 900.67 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023742 | 0.023742 | 0.023742 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23247 | 0.23247 | 0.23247 | 0.0 | 0.03 Other | | 0.03088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3726 ave 3726 max 3726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124266 ave 124266 max 124266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124266 Ave neighs/atom = 62.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.250901007056, Press = 0.261456771328474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 155.85727 155.85727 78.978974 78.978974 297.52696 297.52696 36856.809 36856.809 476.33166 476.33166 13000 152.71257 152.71257 72.185722 72.185722 311.64721 311.64721 36788.049 36788.049 3229.7184 3229.7184 Loop time of 764.483 on 1 procs for 1000 steps with 2000 atoms Performance: 0.113 ns/day, 212.356 hours/ns, 1.308 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.18 | 764.18 | 764.18 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049628 | 0.049628 | 0.049628 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.03 Other | | 0.05097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3750 ave 3750 max 3750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124222 ave 124222 max 124222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124222 Ave neighs/atom = 62.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511750380965, Press = -6.0342352567196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 152.71257 152.71257 72.185722 72.185722 311.64721 311.64721 36788.049 36788.049 3229.7184 3229.7184 14000 152.66404 152.66404 72.310622 72.310622 310.97602 310.97602 36791.203 36791.203 2991.5101 2991.5101 Loop time of 529.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.184 hours/ns, 1.887 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.63 | 529.63 | 529.63 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083436 | 0.083436 | 0.083436 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.02 Other | | 0.03073 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124526 ave 124526 max 124526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124526 Ave neighs/atom = 62.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479054888256, Press = -1.75629472300538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 152.66404 152.66404 72.310622 72.310622 310.97602 310.97602 36791.203 36791.203 2991.5101 2991.5101 15000 153.12751 153.12751 76.689296 76.689296 295.82381 295.82381 36878.873 36878.873 -1025.5017 -1025.5017 Loop time of 529.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.134 hours/ns, 1.888 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.44 | 529.44 | 529.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043691 | 0.043691 | 0.043691 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.03 Other | | 0.03078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124554 ave 124554 max 124554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124554 Ave neighs/atom = 62.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43806040181, Press = -3.79257728323798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 153.12751 153.12751 76.689296 76.689296 295.82381 295.82381 36878.873 36878.873 -1025.5017 -1025.5017 16000 149.55102 149.55102 77.12261 77.12261 280.30542 280.30542 36877.212 36877.212 -1136.7736 -1136.7736 Loop time of 523.44 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.400 hours/ns, 1.910 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.19 | 523.19 | 523.19 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063602 | 0.063602 | 0.063602 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.03 Other | | 0.03078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124140 ave 124140 max 124140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124140 Ave neighs/atom = 62.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393887712734, Press = 1.11847023955543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.55102 149.55102 77.12261 77.12261 280.30542 280.30542 36877.212 36877.212 -1136.7736 -1136.7736 17000 152.03637 152.03637 77.606794 77.606794 288.05016 288.05016 36853.756 36853.756 334.29161 334.29161 Loop time of 528.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.694 hours/ns, 1.894 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.92 | 527.92 | 527.92 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043493 | 0.043493 | 0.043493 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124146 ave 124146 max 124146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124146 Ave neighs/atom = 62.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420555327986, Press = -2.14201074779645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 152.03637 152.03637 77.606794 77.606794 288.05016 288.05016 36853.756 36853.756 334.29161 334.29161 18000 155.20681 155.20681 78.455956 78.455956 297.03375 297.03375 36865.892 36865.892 35.987672 35.987672 Loop time of 521.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.977 hours/ns, 1.916 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.75 | 521.75 | 521.75 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3788 ave 3788 max 3788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124322 ave 124322 max 124322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124322 Ave neighs/atom = 62.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.534548152678, Press = -0.276761328487352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 155.20681 155.20681 78.455956 78.455956 297.03375 297.03375 36865.892 36865.892 35.987672 35.987672 19000 151.78876 151.78876 76.89618 76.89618 289.84201 289.84201 36914.127 36914.127 -2961.158 -2961.158 Loop time of 521.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.897 hours/ns, 1.917 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.34 | 521.34 | 521.34 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23247 | 0.23247 | 0.23247 | 0.0 | 0.04 Other | | 0.03076 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124222 ave 124222 max 124222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124222 Ave neighs/atom = 62.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.622619324111, Press = -2.79309527219031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 151.78876 151.78876 76.89618 76.89618 289.84201 289.84201 36914.127 36914.127 -2961.158 -2961.158 20000 153.9624 153.9624 76.103787 76.103787 301.32086 301.32086 36804.455 36804.455 2923.8462 2923.8462 Loop time of 519.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.426 hours/ns, 1.923 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.72 | 519.72 | 519.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 0.00 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.04 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3717 ave 3717 max 3717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124108 ave 124108 max 124108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124108 Ave neighs/atom = 62.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.554406949714, Press = -4.53946081240205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 153.9624 153.9624 76.103787 76.103787 301.32086 301.32086 36804.455 36804.455 2923.8462 2923.8462 21000 152.38192 152.38192 75.649025 75.649025 296.96424 296.96424 36872.09 36872.09 -957.0585 -957.0585 Loop time of 524.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.754 hours/ns, 1.906 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.42 | 524.42 | 524.42 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023128 | 0.023128 | 0.023128 | 0.0 | 0.00 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.04 Other | | 0.05116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3769 ave 3769 max 3769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124406 ave 124406 max 124406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124406 Ave neighs/atom = 62.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.4810315409, Press = -0.686413213197127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.38192 152.38192 75.649025 75.649025 296.96424 296.96424 36872.09 36872.09 -957.0585 -957.0585 22000 152.37709 152.37709 78.286562 78.286562 286.73801 286.73801 36842.353 36842.353 1142.0021 1142.0021 Loop time of 524.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.637 hours/ns, 1.907 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.03 | 524.03 | 524.03 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.03 Other | | 0.05369 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3823 ave 3823 max 3823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124268 ave 124268 max 124268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124268 Ave neighs/atom = 62.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.493910797307, Press = -1.56329327340606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 152.37709 152.37709 78.286562 78.286562 286.73801 286.73801 36842.353 36842.353 1142.0021 1142.0021 23000 150.9679 150.9679 77.065384 77.065384 286.0104 286.0104 36836.741 36836.741 1214.7608 1214.7608 Loop time of 529.146 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 146.985 hours/ns, 1.890 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.91 | 528.91 | 528.91 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.04 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124256 ave 124256 max 124256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124256 Ave neighs/atom = 62.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398269149091, Press = -0.981556677790171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 150.9679 150.9679 77.065384 77.065384 286.0104 286.0104 36836.741 36836.741 1214.7608 1214.7608 24000 150.50128 150.50128 76.615828 76.615828 285.94435 285.94435 36824.206 36824.206 1912.1471 1912.1471 Loop time of 522.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.178 hours/ns, 1.913 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.5 | 522.5 | 522.5 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023339 | 0.023339 | 0.023339 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10252 | 0.10252 | 0.10252 | 0.0 | 0.02 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3807 ave 3807 max 3807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124324 ave 124324 max 124324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124324 Ave neighs/atom = 62.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.388885312646, Press = 0.989179821533108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 150.50128 150.50128 76.615828 76.615828 285.94435 285.94435 36824.206 36824.206 1912.1471 1912.1471 25000 154.36462 154.36462 77.461315 77.461315 297.62373 297.62373 36862.747 36862.747 47.184754 47.184754 Loop time of 523.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.375 hours/ns, 1.911 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.14 | 523.14 | 523.14 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17248 | 0.17248 | 0.17248 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124376 ave 124376 max 124376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124376 Ave neighs/atom = 62.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477966636984, Press = 0.768876887370309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 154.36462 154.36462 77.461315 77.461315 297.62373 297.62373 36862.747 36862.747 47.184754 47.184754 26000 154.98742 154.98742 78.622114 78.622114 295.54163 295.54163 36836.092 36836.092 1519.8026 1519.8026 Loop time of 500.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.157 hours/ns, 1.996 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.77 | 500.77 | 500.77 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043405 | 0.043405 | 0.043405 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10238 | 0.10238 | 0.10238 | 0.0 | 0.02 Other | | 0.04394 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3785 ave 3785 max 3785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124202 ave 124202 max 124202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124202 Ave neighs/atom = 62.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422631034846, Press = -1.82593993268346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 154.98742 154.98742 78.622114 78.622114 295.54163 295.54163 36836.092 36836.092 1519.8026 1519.8026 27000 152.14579 152.14579 77.42627 77.42627 289.17227 289.17227 36873.27 36873.27 -619.43402 -619.43402 Loop time of 506.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.643 hours/ns, 1.975 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.07 | 506.07 | 506.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083857 | 0.083857 | 0.083857 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.03 Other | | 0.03097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124180 ave 124180 max 124180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124180 Ave neighs/atom = 62.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405944952158, Press = -1.38447575597967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 152.14579 152.14579 77.42627 77.42627 289.17227 289.17227 36873.27 36873.27 -619.43402 -619.43402 28000 155.7422 155.7422 78.678085 78.678085 298.24611 298.24611 36876.043 36876.043 -543.97435 -543.97435 Loop time of 500.61 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 139.058 hours/ns, 1.998 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.36 | 500.36 | 500.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086013 | 0.086013 | 0.086013 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.03 Other | | 0.01068 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124166 ave 124166 max 124166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124166 Ave neighs/atom = 62.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.515795343812, Press = -3.53077918172999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 155.7422 155.7422 78.678085 78.678085 298.24611 298.24611 36876.043 36876.043 -543.97435 -543.97435 29000 151.16052 151.16052 77.007003 77.007003 286.98178 286.98178 36881.74 36881.74 -1102.3111 -1102.3111 Loop time of 502.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.720 hours/ns, 1.988 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.8 | 502.8 | 502.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063529 | 0.063529 | 0.063529 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.02 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3802 ave 3802 max 3802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124068 ave 124068 max 124068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124068 Ave neighs/atom = 62.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.554453727069, Press = 0.172886181348431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 151.16052 151.16052 77.007003 77.007003 286.98178 286.98178 36881.74 36881.74 -1102.3111 -1102.3111 30000 153.00891 153.00891 78.075789 78.075789 289.99892 289.99892 36863.464 36863.464 93.429957 93.429957 Loop time of 500.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.901 hours/ns, 2.000 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 499.81 | 499.81 | 499.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063566 | 0.063566 | 0.063566 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124156 ave 124156 max 124156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124156 Ave neighs/atom = 62.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593875928331, Press = -1.85739010711797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 153.00891 153.00891 78.075789 78.075789 289.99892 289.99892 36863.464 36863.464 93.429957 93.429957 31000 152.2503 152.2503 74.224073 74.224073 301.96957 301.96957 36859.856 36859.856 -361.6663 -361.6663 Loop time of 499.118 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.644 hours/ns, 2.004 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.86 | 498.86 | 498.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083771 | 0.083771 | 0.083771 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.02 Other | | 0.05073 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3878 ave 3878 max 3878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124284 ave 124284 max 124284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124284 Ave neighs/atom = 62.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.582830633717, Press = -0.0581399792686719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 152.2503 152.2503 74.224073 74.224073 301.96957 301.96957 36859.856 36859.856 -361.6663 -361.6663 32000 150.19945 150.19945 77.837912 77.837912 280.04662 280.04662 36821.475 36821.475 2026.5099 2026.5099 Loop time of 495.282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.174 ns/day, 137.578 hours/ns, 2.019 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 495.05 | 495.05 | 495.05 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063315 | 0.063315 | 0.063315 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.02 Other | | 0.0696 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124286 ave 124286 max 124286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124286 Ave neighs/atom = 62.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.580477818672, Press = 0.835910404345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.19945 150.19945 77.837912 77.837912 280.04662 280.04662 36821.475 36821.475 2026.5099 2026.5099 33000 153.11814 153.11814 76.277668 76.277668 297.38058 297.38058 36866.015 36866.015 -383.78029 -383.78029 Loop time of 477.506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.181 ns/day, 132.641 hours/ns, 2.094 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 477.31 | 477.31 | 477.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16257 | 0.16257 | 0.16257 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3756 ave 3756 max 3756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124494 ave 124494 max 124494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124494 Ave neighs/atom = 62.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489680510896, Press = -0.36697567235714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 153.11814 153.11814 76.277668 76.277668 297.38058 297.38058 36866.015 36866.015 -383.78029 -383.78029 34000 150.72585 150.72585 77.087769 77.087769 284.987 284.987 36855.013 36855.013 310.76754 310.76754 Loop time of 484.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.178 ns/day, 134.543 hours/ns, 2.065 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 484.22 | 484.22 | 484.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 0.00 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10215 | 0.10215 | 0.10215 | 0.0 | 0.02 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124210 ave 124210 max 124210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124210 Ave neighs/atom = 62.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.489991258038, Press = -1.80216687872211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.72585 150.72585 77.087769 77.087769 284.987 284.987 36855.013 36855.013 310.76754 310.76754 35000 151.18891 151.18891 76.472937 76.472937 289.15854 289.15854 36856.404 36856.404 85.552919 85.552919 Loop time of 474.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.677 hours/ns, 2.110 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 473.81 | 473.81 | 473.81 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083522 | 0.083522 | 0.083522 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.03 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124226 ave 124226 max 124226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124226 Ave neighs/atom = 62.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481675146659, Press = -1.55468642270065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 151.18891 151.18891 76.472937 76.472937 289.15854 289.15854 36856.404 36856.404 85.552919 85.552919 36000 152.22037 152.22037 75.53922 75.53922 296.76396 296.76396 36889.195 36889.195 -1762.0084 -1762.0084 Loop time of 475.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.972 hours/ns, 2.105 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.9 | 474.9 | 474.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043421 | 0.043421 | 0.043421 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.03 Other | | 0.0307 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124262 ave 124262 max 124262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124262 Ave neighs/atom = 62.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.473203216831, Press = -0.609920733624482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 152.22037 152.22037 75.53922 75.53922 296.76396 296.76396 36889.195 36889.195 -1762.0084 -1762.0084 37000 154.06953 154.06953 76.121917 76.121917 301.66533 301.66533 36849.548 36849.548 394.50468 394.50468 Loop time of 447.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.319 hours/ns, 2.234 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.33 | 447.33 | 447.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.04 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124224 ave 124224 max 124224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124224 Ave neighs/atom = 62.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.552129770783, Press = -0.349632680635162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 154.06953 154.06953 76.121917 76.121917 301.66533 301.66533 36849.548 36849.548 394.50468 394.50468 38000 152.0525 152.0525 76.25669 76.25669 293.33763 293.33763 36877.401 36877.401 -950.84592 -950.84592 Loop time of 448.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.524 hours/ns, 2.231 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.07 | 448.07 | 448.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023681 | 0.023681 | 0.023681 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.04 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124260 ave 124260 max 124260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124260 Ave neighs/atom = 62.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55785233465, Press = -1.82942430315479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 152.0525 152.0525 76.25669 76.25669 293.33763 293.33763 36877.401 36877.401 -950.84592 -950.84592 39000 155.39048 155.39048 77.437425 77.437425 301.68637 301.68637 36801.834 36801.834 3146.2871 3146.2871 Loop time of 448.345 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.540 hours/ns, 2.230 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 448.19 | 448.19 | 448.19 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3780 ave 3780 max 3780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124238 ave 124238 max 124238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124238 Ave neighs/atom = 62.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.615514312363, Press = -1.77062249724151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 155.39048 155.39048 77.437425 77.437425 301.68637 301.68637 36801.834 36801.834 3146.2871 3146.2871 40000 147.90709 147.90709 72.968433 72.968433 290.02035 290.02035 36818.282 36818.282 1467.3379 1467.3379 Loop time of 447.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.193 ns/day, 124.324 hours/ns, 2.234 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 447.37 | 447.37 | 447.37 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046441 | 0.046441 | 0.046441 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.02 Other | | 0.0508 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3781 ave 3781 max 3781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124476 ave 124476 max 124476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124476 Ave neighs/atom = 62.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.561436955519, Press = 0.164856618459919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 147.90709 147.90709 72.968433 72.968433 290.02035 290.02035 36818.282 36818.282 1467.3379 1467.3379 41000 153.91494 153.91494 78.283614 78.283614 292.70106 292.70106 36852.465 36852.465 655.16118 655.16118 Loop time of 434.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.199 ns/day, 120.621 hours/ns, 2.303 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.96 | 433.96 | 433.96 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043434 | 0.043434 | 0.043434 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22424 | 0.22424 | 0.22424 | 0.0 | 0.05 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124358 ave 124358 max 124358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124358 Ave neighs/atom = 62.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507765153561, Press = -0.401296130380579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 153.91494 153.91494 78.283614 78.283614 292.70106 292.70106 36852.465 36852.465 655.16118 655.16118 42000 149.81378 149.81378 75.193761 75.193761 288.78719 288.78719 36882.653 36882.653 -1555.1163 -1555.1163 Loop time of 419.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.206 ns/day, 116.552 hours/ns, 2.383 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.42 | 419.42 | 419.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.03 Other | | 0.01065 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124300 ave 124300 max 124300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124300 Ave neighs/atom = 62.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.472254567318, Press = -0.354664058175493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 149.81378 149.81378 75.193761 75.193761 288.78719 288.78719 36882.653 36882.653 -1555.1163 -1555.1163 43000 155.06078 155.06078 79.666582 79.666582 291.78336 291.78336 36864.32 36864.32 184.03158 184.03158 Loop time of 423.654 on 1 procs for 1000 steps with 2000 atoms Performance: 0.204 ns/day, 117.682 hours/ns, 2.360 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.52 | 423.52 | 423.52 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082286 | 0.082286 | 0.082286 | 0.0 | 0.02 Other | | 0.0307 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124204 ave 124204 max 124204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124204 Ave neighs/atom = 62.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494042852728, Press = -0.417610683126932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 155.06078 155.06078 79.666582 79.666582 291.78336 291.78336 36864.32 36864.32 184.03158 184.03158 44000 151.14017 151.14017 76.793682 76.793682 287.72858 287.72858 36862.621 36862.621 -385.48633 -385.48633 Loop time of 427.109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.202 ns/day, 118.641 hours/ns, 2.341 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.88 | 426.88 | 426.88 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19214 | 0.19214 | 0.19214 | 0.0 | 0.04 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124182 ave 124182 max 124182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124182 Ave neighs/atom = 62.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.565379812239, Press = -0.67309745108554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 151.14017 151.14017 76.793682 76.793682 287.72858 287.72858 36862.621 36862.621 -385.48633 -385.48633 45000 151.45899 151.45899 76.141843 76.141843 291.48516 291.48516 36848.149 36848.149 457.46722 457.46722 Loop time of 406.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.213 ns/day, 112.851 hours/ns, 2.461 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 406.07 | 406.07 | 406.07 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.04 Other | | 0.01093 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124226 ave 124226 max 124226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124226 Ave neighs/atom = 62.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.58970857585, Press = 0.442082623297977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 151.45899 151.45899 76.141843 76.141843 291.48516 291.48516 36848.149 36848.149 457.46722 457.46722 46000 152.26302 152.26302 78.446386 78.446386 285.67799 285.67799 36962.942 36962.942 -5380.6814 -5380.6814 Loop time of 401.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.472 hours/ns, 2.492 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.12 | 401.12 | 401.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043402 | 0.043402 | 0.043402 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3804 ave 3804 max 3804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124312 ave 124312 max 124312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124312 Ave neighs/atom = 62.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574017933672, Press = -0.43678219992878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 152.26302 152.26302 78.446386 78.446386 285.67799 285.67799 36962.942 36962.942 -5380.6814 -5380.6814 47000 151.53218 151.53218 78.114561 78.114561 284.1338 284.1338 36883.854 36883.854 -1179.2795 -1179.2795 Loop time of 394.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.219 ns/day, 109.650 hours/ns, 2.533 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.6 | 394.6 | 394.6 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023259 | 0.023259 | 0.023259 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082406 | 0.082406 | 0.082406 | 0.0 | 0.02 Other | | 0.03067 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123944 ave 123944 max 123944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123944 Ave neighs/atom = 61.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.549543739745, Press = -0.705544191328166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 151.53218 151.53218 78.114561 78.114561 284.1338 284.1338 36883.854 36883.854 -1179.2795 -1179.2795 48000 155.08852 155.08852 77.595344 77.595344 299.90661 299.90661 36854.992 36854.992 353.05784 353.05784 Loop time of 377.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.229 ns/day, 104.937 hours/ns, 2.647 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.61 | 377.61 | 377.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.02 Other | | 0.03059 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124150 ave 124150 max 124150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124150 Ave neighs/atom = 62.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.568516198956, Press = 0.0661177277137748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 155.08852 155.08852 77.595344 77.595344 299.90661 299.90661 36854.992 36854.992 353.05784 353.05784 49000 150.31077 150.31077 74.578646 74.578646 293.09116 293.09116 36844.96 36844.96 364.44573 364.44573 Loop time of 376.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.536 hours/ns, 2.657 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.19 | 376.19 | 376.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023147 | 0.023147 | 0.023147 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3762 ave 3762 max 3762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124268 ave 124268 max 124268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124268 Ave neighs/atom = 62.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.583713653542, Press = -0.364898407071306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 150.31077 150.31077 74.578646 74.578646 293.09116 293.09116 36844.96 36844.96 364.44573 364.44573 50000 157.90961 157.90961 78.986783 78.986783 305.4395 305.4395 36869.642 36869.642 -129.35971 -129.35971 Loop time of 376.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.230 ns/day, 104.460 hours/ns, 2.659 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.86 | 375.86 | 375.86 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043194 | 0.043194 | 0.043194 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.03 Other | | 0.03074 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124366 ave 124366 max 124366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124366 Ave neighs/atom = 62.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.627214017329, Press = 0.275369027842268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 157.90961 157.90961 78.986783 78.986783 305.4395 305.4395 36869.642 36869.642 -129.35971 -129.35971 51000 151.94145 151.94145 76.576441 76.576441 291.67037 291.67037 36860.375 36860.375 -162.92169 -162.92169 Loop time of 373.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.697 hours/ns, 2.679 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.15 | 373.15 | 373.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023218 | 0.023218 | 0.023218 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124174 ave 124174 max 124174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124174 Ave neighs/atom = 62.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.652471149143, Press = -0.0234163698505112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 151.94145 151.94145 76.576441 76.576441 291.67037 291.67037 36860.375 36860.375 -162.92169 -162.92169 52000 150.61588 150.61588 75.045733 75.045733 292.46427 292.46427 36842.472 36842.472 521.87784 521.87784 Loop time of 371.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.318 hours/ns, 2.689 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.77 | 371.77 | 371.77 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11459 | 0.11459 | 0.11459 | 0.0 | 0.03 Other | | 0.03065 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3803 ave 3803 max 3803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124146 ave 124146 max 124146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124146 Ave neighs/atom = 62.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.637448424648, Press = -0.822394482242818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 150.61588 150.61588 75.045733 75.045733 292.46427 292.46427 36842.472 36842.472 521.87784 521.87784 53000 152.38848 152.38848 78.567019 78.567019 285.69667 285.69667 36835.444 36835.444 1629.2616 1629.2616 Loop time of 373.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.231 ns/day, 103.711 hours/ns, 2.678 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.16 | 373.16 | 373.16 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063104 | 0.063104 | 0.063104 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.03 Other | | 0.01052 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124374 ave 124374 max 124374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124374 Ave neighs/atom = 62.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.60059723033, Press = 0.309373836445731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 152.38848 152.38848 78.567019 78.567019 285.69667 285.69667 36835.444 36835.444 1629.2616 1629.2616 54000 150.81477 150.81477 76.88039 76.88039 286.13371 286.13371 36899.989 36899.989 -2234.2454 -2234.2454 Loop time of 379.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.228 ns/day, 105.470 hours/ns, 2.634 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.51 | 379.51 | 379.51 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053284 | 0.053284 | 0.053284 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.03 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3798 ave 3798 max 3798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124230 ave 124230 max 124230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124230 Ave neighs/atom = 62.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.572492671649, Press = 0.119618594227569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 150.81477 150.81477 76.88039 76.88039 286.13371 286.13371 36899.989 36899.989 -2234.2454 -2234.2454 55000 152.51842 152.51842 76.061432 76.061432 295.89646 295.89646 36839.35 36839.35 993.43758 993.43758 Loop time of 361.2 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.333 hours/ns, 2.769 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 360.95 | 360.95 | 360.95 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053827 | 0.053827 | 0.053827 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.04 Other | | 0.03069 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3753 ave 3753 max 3753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124136 ave 124136 max 124136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124136 Ave neighs/atom = 62.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526235275468, Press = -0.708993113426978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 152.51842 152.51842 76.061432 76.061432 295.89646 295.89646 36839.35 36839.35 993.43758 993.43758 56000 153.07132 153.07132 76.656456 76.656456 295.73341 295.73341 36830.137 36830.137 1505.8114 1505.8114 Loop time of 352.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.031 hours/ns, 2.834 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.71 | 352.71 | 352.71 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.04 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3774 ave 3774 max 3774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124260 ave 124260 max 124260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124260 Ave neighs/atom = 62.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.535423833163, Press = -0.824159178770882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 153.07132 153.07132 76.656456 76.656456 295.73341 295.73341 36830.137 36830.137 1505.8114 1505.8114 57000 149.73424 149.73424 75.231681 75.231681 288.3326 288.3326 36864.672 36864.672 -685.88089 -685.88089 Loop time of 352.395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.888 hours/ns, 2.838 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 352.2 | 352.2 | 352.2 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023387 | 0.023387 | 0.023387 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.05 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124348 ave 124348 max 124348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124348 Ave neighs/atom = 62.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.496140557573, Press = -0.130840725808012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 149.73424 149.73424 75.231681 75.231681 288.3326 288.3326 36864.672 36864.672 -685.88089 -685.88089 58000 152.45941 152.45941 75.334278 75.334278 298.48223 298.48223 36832.037 36832.037 1129.6025 1129.6025 Loop time of 348.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.670 hours/ns, 2.873 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.83 | 347.83 | 347.83 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043552 | 0.043552 | 0.043552 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.04 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3794 ave 3794 max 3794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124258 ave 124258 max 124258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124258 Ave neighs/atom = 62.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.448715482708, Press = -0.695254601278121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 152.45941 152.45941 75.334278 75.334278 298.48223 298.48223 36832.037 36832.037 1129.6025 1129.6025 59000 155.21168 155.21168 76.557172 76.557172 304.40109 304.40109 36873.462 36873.462 -721.23845 -721.23845 Loop time of 359.147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.763 hours/ns, 2.784 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 358.97 | 358.97 | 358.97 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043342 | 0.043342 | 0.043342 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083053 | 0.083053 | 0.083053 | 0.0 | 0.02 Other | | 0.05177 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124370 ave 124370 max 124370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124370 Ave neighs/atom = 62.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445988413837, Press = 0.167746586440518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 155.21168 155.21168 76.557172 76.557172 304.40109 304.40109 36873.462 36873.462 -721.23845 -721.23845 60000 152.95761 152.95761 77.179444 77.179444 293.26934 293.26934 36875.09 36875.09 -723.24534 -723.24534 Loop time of 348.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.922 hours/ns, 2.866 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 348.78 | 348.78 | 348.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124156 ave 124156 max 124156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124156 Ave neighs/atom = 62.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.42880887386, Press = -1.037654562039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 152.95761 152.95761 77.179444 77.179444 293.26934 293.26934 36875.09 36875.09 -723.24534 -723.24534 61000 151.79615 151.79615 75.442337 75.442337 295.49713 295.49713 36832.86 36832.86 1128.8439 1128.8439 Loop time of 347.453 on 1 procs for 1000 steps with 2000 atoms Performance: 0.249 ns/day, 96.515 hours/ns, 2.878 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.29 | 347.29 | 347.29 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032656 | 0.032656 | 0.032656 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.04 Other | | 0.01069 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3784 ave 3784 max 3784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124184 ave 124184 max 124184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124184 Ave neighs/atom = 62.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385901719683, Press = -0.736476487628735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 151.79615 151.79615 75.442337 75.442337 295.49713 295.49713 36832.86 36832.86 1128.8439 1128.8439 62000 154.49148 154.49148 77.857304 77.857304 296.58219 296.58219 36854.556 36854.556 467.42081 467.42081 Loop time of 345.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.250 ns/day, 95.844 hours/ns, 2.898 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 344.9 | 344.9 | 344.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04345 | 0.04345 | 0.04345 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082119 | 0.082119 | 0.082119 | 0.0 | 0.02 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3779 ave 3779 max 3779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124386 ave 124386 max 124386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124386 Ave neighs/atom = 62.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374916914698, Press = 0.759705267047772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 154.49148 154.49148 77.857304 77.857304 296.58219 296.58219 36854.556 36854.556 467.42081 467.42081 63000 150.17005 150.17005 75.646175 75.646175 288.41511 288.41511 36863.732 36863.732 -597.54836 -597.54836 Loop time of 331.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.982 hours/ns, 3.020 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 331.02 | 331.02 | 331.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083178 | 0.083178 | 0.083178 | 0.0 | 0.03 Other | | 0.01098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3778 ave 3778 max 3778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124350 ave 124350 max 124350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124350 Ave neighs/atom = 62.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387067040429, Press = -0.307122898433525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 150.17005 150.17005 75.646175 75.646175 288.41511 288.41511 36863.732 36863.732 -597.54836 -597.54836 64000 152.91063 152.91063 76.762467 76.762467 294.70128 294.70128 36888.054 36888.054 -1580.2128 -1580.2128 Loop time of 321.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.269 ns/day, 89.341 hours/ns, 3.109 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.47 | 321.47 | 321.47 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023368 | 0.023368 | 0.023368 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099751 | 0.099751 | 0.099751 | 0.0 | 0.03 Other | | 0.03076 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124224 ave 124224 max 124224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124224 Ave neighs/atom = 62.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365148749181, Press = -0.562323293606267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 152.91063 152.91063 76.762467 76.762467 294.70128 294.70128 36888.054 36888.054 -1580.2128 -1580.2128 65000 152.35629 152.35629 77.572715 77.572715 289.42018 289.42018 36841.319 36841.319 1065.3097 1065.3097 Loop time of 323.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.933 hours/ns, 3.089 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.6 | 323.6 | 323.6 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043329 | 0.043329 | 0.043329 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10309 | 0.10309 | 0.10309 | 0.0 | 0.03 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124106 ave 124106 max 124106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124106 Ave neighs/atom = 62.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352744294059, Press = -0.484501175142952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 152.35629 152.35629 77.572715 77.572715 289.42018 289.42018 36841.319 36841.319 1065.3097 1065.3097 66000 150.97568 150.97568 75.285819 75.285819 292.9276 292.9276 36828.9 36828.9 1385.0868 1385.0868 Loop time of 322.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.483 hours/ns, 3.104 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.98 | 321.98 | 321.98 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.04 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3793 ave 3793 max 3793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124298 ave 124298 max 124298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124298 Ave neighs/atom = 62.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364769156844, Press = -0.279981114184772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 150.97568 150.97568 75.285819 75.285819 292.9276 292.9276 36828.9 36828.9 1385.0868 1385.0868 67000 153.11057 153.11057 76.771712 76.771712 295.43927 295.43927 36799.736 36799.736 3202.879 3202.879 Loop time of 319.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.743 hours/ns, 3.130 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.34 | 319.34 | 319.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.082376 | 0.082376 | 0.082376 | 0.0 | 0.03 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124412 ave 124412 max 124412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124412 Ave neighs/atom = 62.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.35508842044, Press = -0.516656650412484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 153.11057 153.11057 76.771712 76.771712 295.43927 295.43927 36799.736 36799.736 3202.879 3202.879 68000 155.31683 155.31683 77.145615 77.145615 302.53067 302.53067 36839.2 36839.2 1255.046 1255.046 Loop time of 322.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.268 ns/day, 89.454 hours/ns, 3.105 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.9 | 321.9 | 321.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.03 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3763 ave 3763 max 3763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124402 ave 124402 max 124402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124402 Ave neighs/atom = 62.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370257734337, Press = 0.275198531102434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 155.31683 155.31683 77.145615 77.145615 302.53067 302.53067 36839.2 36839.2 1255.046 1255.046 69000 151.49379 151.49379 77.105001 77.105001 287.89229 287.89229 36904.155 36904.155 -2395.0419 -2395.0419 Loop time of 317.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.272 ns/day, 88.278 hours/ns, 3.147 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 317.69 | 317.69 | 317.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08253 | 0.08253 | 0.08253 | 0.0 | 0.03 Other | | 0.01066 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124224 ave 124224 max 124224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124224 Ave neighs/atom = 62.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365320321268, Press = -0.456899165376363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 151.49379 151.49379 77.105001 77.105001 287.89229 287.89229 36904.155 36904.155 -2395.0419 -2395.0419 70000 154.39782 154.39782 76.58599 76.58599 301.13981 301.13981 36878.311 36878.311 -930.26371 -930.26371 Loop time of 315.169 on 1 procs for 1000 steps with 2000 atoms Performance: 0.274 ns/day, 87.547 hours/ns, 3.173 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 314.99 | 314.99 | 314.99 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.04 Other | | 0.03075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124088 ave 124088 max 124088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124088 Ave neighs/atom = 62.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372972722015, Press = -1.31985492172273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 154.39782 154.39782 76.58599 76.58599 301.13981 301.13981 36878.311 36878.311 -930.26371 -930.26371 71000 152.71653 152.71653 77.203868 77.203868 292.24182 292.24182 36859.678 36859.678 125.7358 125.7358 Loop time of 298.994 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 83.054 hours/ns, 3.345 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.82 | 298.82 | 298.82 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.04 Other | | 0.0106 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824 ave 3824 max 3824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124158 ave 124158 max 124158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124158 Ave neighs/atom = 62.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376206610347, Press = -0.226924721230788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 152.71653 152.71653 77.203868 77.203868 292.24182 292.24182 36859.678 36859.678 125.7358 125.7358 72000 155.05536 155.05536 77.55559 77.55559 299.93213 299.93213 36864.006 36864.006 -67.640475 -67.640475 Loop time of 297.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.290 ns/day, 82.670 hours/ns, 3.360 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.48 | 297.48 | 297.48 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023312 | 0.023312 | 0.023312 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10286 | 0.10286 | 0.10286 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3811 ave 3811 max 3811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124224 ave 124224 max 124224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124224 Ave neighs/atom = 62.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372205708681, Press = -0.0605281620986902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 155.05536 155.05536 77.55559 77.55559 299.93213 299.93213 36864.006 36864.006 -67.640475 -67.640475 73000 150.11203 150.11203 75.274401 75.274401 289.62935 289.62935 36858.201 36858.201 -281.49826 -281.49826 Loop time of 278.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.291 hours/ns, 3.594 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.12 | 278.12 | 278.12 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09249 | 0.09249 | 0.09249 | 0.0 | 0.03 Other | | 0.01067 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3730 ave 3730 max 3730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124232 ave 124232 max 124232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124232 Ave neighs/atom = 62.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376027409823, Press = -0.169230946528588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 150.11203 150.11203 75.274401 75.274401 289.62935 289.62935 36858.201 36858.201 -281.49826 -281.49826 74000 150.55635 150.55635 74.836578 74.836578 293.04333 293.04333 36862.88 36862.88 -512.30175 -512.30175 Loop time of 272.899 on 1 procs for 1000 steps with 2000 atoms Performance: 0.317 ns/day, 75.805 hours/ns, 3.664 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.78 | 272.78 | 272.78 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083081 | 0.083081 | 0.083081 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3776 ave 3776 max 3776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124184 ave 124184 max 124184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124184 Ave neighs/atom = 62.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.384552009383, Press = -0.941607553014361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 150.55635 150.55635 74.836578 74.836578 293.04333 293.04333 36862.88 36862.88 -512.30175 -512.30175 75000 152.64003 152.64003 77.097473 77.097473 292.3575 292.3575 36828.457 36828.457 1813.2886 1813.2886 Loop time of 278.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.310 ns/day, 77.351 hours/ns, 3.591 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.33 | 278.33 | 278.33 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022922 | 0.022922 | 0.022922 | 0.0 | 0.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.04 Other | | 0.01074 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3760 ave 3760 max 3760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124220 ave 124220 max 124220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124220 Ave neighs/atom = 62.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.364011534952, Press = -0.0584740396499073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 152.64003 152.64003 77.097473 77.097473 292.3575 292.3575 36828.457 36828.457 1813.2886 1813.2886 76000 149.57031 149.57031 74.385643 74.385643 290.97244 290.97244 36888.779 36888.779 -2051.0481 -2051.0481 Loop time of 278.185 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.274 hours/ns, 3.595 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.04 | 278.04 | 278.04 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 0.01 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.098577 | 0.098577 | 0.098577 | 0.0 | 0.04 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124224 ave 124224 max 124224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124224 Ave neighs/atom = 62.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.362565575301, Press = -0.538392111303274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 149.57031 149.57031 74.385643 74.385643 290.97244 290.97244 36888.779 36888.779 -2051.0481 -2051.0481 77000 153.42846 153.42846 77.151329 77.151329 295.20039 295.20039 36890.848 36890.848 -1598.1022 -1598.1022 Loop time of 275.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.425 hours/ns, 3.635 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 275.01 | 275.01 | 275.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.083053 | 0.083053 | 0.083053 | 0.0 | 0.03 Other | | 0.01073 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3791 ave 3791 max 3791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124220 ave 124220 max 124220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124220 Ave neighs/atom = 62.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.333901271019, Press = -0.725072669401226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 153.42846 153.42846 77.151329 77.151329 295.20039 295.20039 36890.848 36890.848 -1598.1022 -1598.1022 78000 147.89794 147.89794 74.580315 74.580315 283.74681 283.74681 36891.989 36891.989 -2147.5962 -2147.5962 Loop time of 268.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.677 hours/ns, 3.720 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.72 | 268.72 | 268.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023276 | 0.023276 | 0.023276 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085502 | 0.085502 | 0.085502 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124106 ave 124106 max 124106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124106 Ave neighs/atom = 62.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30258948542, Press = -1.04534978782036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 147.89794 147.89794 74.580315 74.580315 283.74681 283.74681 36891.989 36891.989 -2147.5962 -2147.5962 79000 154.38123 154.38123 78.151207 78.151207 295.01806 295.01806 36853.368 36853.368 641.82786 641.82786 Loop time of 273.268 on 1 procs for 1000 steps with 2000 atoms Performance: 0.316 ns/day, 75.908 hours/ns, 3.659 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.15 | 273.15 | 273.15 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023383 | 0.023383 | 0.023383 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.082432 | 0.082432 | 0.082432 | 0.0 | 0.03 Other | | 0.01062 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124228 ave 124228 max 124228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124228 Ave neighs/atom = 62.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279394256018, Press = -0.403965578898867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 154.38123 154.38123 78.151207 78.151207 295.01806 295.01806 36853.368 36853.368 641.82786 641.82786 80000 150.64452 150.64452 76.720041 76.720041 286.09539 286.09539 36827.791 36827.791 1676.3452 1676.3452 Loop time of 280.791 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.997 hours/ns, 3.561 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.64 | 280.64 | 280.64 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043233 | 0.043233 | 0.043233 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092974 | 0.092974 | 0.092974 | 0.0 | 0.03 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124242 ave 124242 max 124242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124242 Ave neighs/atom = 62.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281761512615, Press = -0.322940838094715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 150.64452 150.64452 76.720041 76.720041 286.09539 286.09539 36827.791 36827.791 1676.3452 1676.3452 81000 155.54981 155.54981 78.232415 78.232415 299.2263 299.2263 36919.241 36919.241 -2874.4555 -2874.4555 Loop time of 248.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.347 ns/day, 69.154 hours/ns, 4.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.84 | 248.84 | 248.84 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083104 | 0.083104 | 0.083104 | 0.0 | 0.03 Other | | 0.01063 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124356 ave 124356 max 124356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124356 Ave neighs/atom = 62.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36858.6253185981 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0