# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.164849452674389*${_u_distance} variable latticeconst_converted equal 3.164849452674389*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16484945267439 Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000233173 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31699.9931408946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31699.9931408946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31699.9931408946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.8925 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17454.576 -17454.576 -17519.988 -17519.988 253.15 253.15 31699.993 31699.993 2204.0269 2204.0269 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.57 31772.57 2342.3599 2342.3599 Loop time of 30.962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.601 hours/ns, 32.298 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.667 | 30.667 | 30.667 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16843 | 0.16843 | 0.16843 | 0.0 | 0.54 Other | | 0.02359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17388.749 -17388.749 -17452.999 -17452.999 248.65116 248.65116 31772.57 31772.57 2342.3599 2342.3599 2000 -17387.29 -17387.29 -17449.489 -17449.489 240.71788 240.71788 31819.957 31819.957 -2136.0376 -2136.0376 Loop time of 35.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.931 hours/ns, 27.971 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.259 | 35.259 | 35.259 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30647 | 0.30647 | 0.30647 | 0.0 | 0.86 Other | | 0.06372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516742 ave 516742 max 516742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516742 Ave neighs/atom = 258.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17387.29 -17387.29 -17449.489 -17449.489 240.71788 240.71788 31819.957 31819.957 -2136.0376 -2136.0376 3000 -17390.908 -17390.908 -17456.158 -17456.158 252.52701 252.52701 31830.869 31830.869 -3897.5087 -3897.5087 Loop time of 34.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 2.519 ns/day, 9.528 hours/ns, 29.154 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.979 | 33.979 | 33.979 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.36 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14538 | 0.14538 | 0.14538 | 0.0 | 0.42 Other | | 0.0534 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516740 ave 516740 max 516740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516740 Ave neighs/atom = 258.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17390.908 -17390.908 -17456.158 -17456.158 252.52701 252.52701 31830.869 31830.869 -3897.5087 -3897.5087 4000 -17387.063 -17387.063 -17455.654 -17455.654 265.45171 265.45171 31766.783 31766.783 2495.6299 2495.6299 Loop time of 35.2817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.800 hours/ns, 28.343 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.919 | 34.919 | 34.919 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042651 | 0.042651 | 0.042651 | 0.0 | 0.12 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2061 | 0.2061 | 0.2061 | 0.0 | 0.58 Other | | 0.1136 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516624 ave 516624 max 516624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516624 Ave neighs/atom = 258.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17387.063 -17387.063 -17455.654 -17455.654 265.45171 265.45171 31766.783 31766.783 2495.6299 2495.6299 5000 -17389.263 -17389.263 -17451.485 -17451.485 240.80617 240.80617 31771.477 31771.477 2447.1887 2447.1887 Loop time of 35.4177 on 1 procs for 1000 steps with 2000 atoms Performance: 2.439 ns/day, 9.838 hours/ns, 28.234 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.156 | 35.156 | 35.156 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061883 | 0.061883 | 0.061883 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 0.41 Other | | 0.05324 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516912 ave 516912 max 516912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516912 Ave neighs/atom = 258.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.381765742805, Press = 147.891948097049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17389.263 -17389.263 -17451.485 -17451.485 240.80617 240.80617 31771.477 31771.477 2447.1887 2447.1887 6000 -17387.126 -17387.126 -17449.811 -17449.811 242.59848 242.59848 31818.328 31818.328 -1900.6731 -1900.6731 Loop time of 35.4519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.207 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.977 | 34.977 | 34.977 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20268 | 0.20268 | 0.20268 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21828 | 0.21828 | 0.21828 | 0.0 | 0.62 Other | | 0.05345 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516712 ave 516712 max 516712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516712 Ave neighs/atom = 258.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151461884478, Press = -11.614534967154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17387.126 -17387.126 -17449.811 -17449.811 242.59848 242.59848 31818.328 31818.328 -1900.6731 -1900.6731 7000 -17389.485 -17389.485 -17453.864 -17453.864 249.15269 249.15269 31804.052 31804.052 -914.20104 -914.20104 Loop time of 34.3101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.531 hours/ns, 29.146 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.925 | 33.925 | 33.925 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06182 | 0.06182 | 0.06182 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 0.84 Other | | 0.03326 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516616 ave 516616 max 516616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516616 Ave neighs/atom = 258.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.200827364107, Press = -29.5039963464251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17389.485 -17389.485 -17453.864 -17453.864 249.15269 249.15269 31804.052 31804.052 -914.20104 -914.20104 8000 -17389.076 -17389.076 -17451.033 -17451.033 239.78135 239.78135 31800.692 31800.692 -618.60821 -618.60821 Loop time of 33.029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.175 hours/ns, 30.276 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.589 | 32.589 | 32.589 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22506 | 0.22506 | 0.22506 | 0.0 | 0.68 Other | | 0.1118 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516694 ave 516694 max 516694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516694 Ave neighs/atom = 258.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.223110066684, Press = 4.07583684694014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17389.076 -17389.076 -17451.033 -17451.033 239.78135 239.78135 31800.692 31800.692 -618.60821 -618.60821 9000 -17390.502 -17390.502 -17453.158 -17453.158 242.48836 242.48836 31787.244 31787.244 616.0077 616.0077 Loop time of 31.263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.684 hours/ns, 31.987 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.966 | 30.966 | 30.966 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10312 | 0.10312 | 0.10312 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.51 Other | | 0.03345 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516814 ave 516814 max 516814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516814 Ave neighs/atom = 258.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.577549383528, Press = -17.1219174081016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17390.502 -17390.502 -17453.158 -17453.158 242.48836 242.48836 31787.244 31787.244 616.0077 616.0077 10000 -17388.467 -17388.467 -17453.441 -17453.441 251.45631 251.45631 31777.264 31777.264 1541.5767 1541.5767 Loop time of 29.781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.273 hours/ns, 33.578 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.375 | 29.375 | 29.375 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.41 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25041 | 0.25041 | 0.25041 | 0.0 | 0.84 Other | | 0.03333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516778 ave 516778 max 516778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516778 Ave neighs/atom = 258.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.728939988668, Press = 0.705597431850905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17388.467 -17388.467 -17453.441 -17453.441 251.45631 251.45631 31777.264 31777.264 1541.5767 1541.5767 11000 -17389.117 -17389.117 -17454.425 -17454.425 252.74926 252.74926 31822.264 31822.264 -2647.7899 -2647.7899 Loop time of 28.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.978 hours/ns, 34.817 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.435 | 28.435 | 28.435 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082582 | 0.082582 | 0.082582 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17 | 0.17 | 0.17 | 0.0 | 0.59 Other | | 0.03349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516948 ave 516948 max 516948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516948 Ave neighs/atom = 258.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.635981595453, Press = -6.7038187957327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17389.117 -17389.117 -17454.425 -17454.425 252.74926 252.74926 31822.264 31822.264 -2647.7899 -2647.7899 12000 -17383.798 -17383.798 -17449.639 -17449.639 254.80831 254.80831 31818.561 31818.561 -1908.9296 -1908.9296 Loop time of 29.1208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.340 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.771 | 28.771 | 28.771 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062516 | 0.062516 | 0.062516 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27352 | 0.27352 | 0.27352 | 0.0 | 0.94 Other | | 0.01354 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516596 ave 516596 max 516596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516596 Ave neighs/atom = 258.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194480762467, Press = -11.5914326235747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17383.798 -17383.798 -17449.639 -17449.639 254.80831 254.80831 31818.561 31818.561 -1908.9296 -1908.9296 13000 -17389.353 -17389.353 -17458.881 -17458.881 269.0805 269.0805 31749.172 31749.172 3836.1226 3836.1226 Loop time of 26.8934 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.184 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.627 | 26.627 | 26.627 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061799 | 0.061799 | 0.061799 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.64 Other | | 0.03322 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516804 ave 516804 max 516804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516804 Ave neighs/atom = 258.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.135559036762, Press = -7.98051121869112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17389.353 -17389.353 -17458.881 -17458.881 269.0805 269.0805 31749.172 31749.172 3836.1226 3836.1226 14000 -17390.056 -17390.056 -17452.05 -17452.05 239.9238 239.9238 31774.623 31774.623 1977.1892 1977.1892 Loop time of 27.2583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.170 ns/day, 7.572 hours/ns, 36.686 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.841 | 26.841 | 26.841 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082482 | 0.082482 | 0.082482 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24152 | 0.24152 | 0.24152 | 0.0 | 0.89 Other | | 0.0934 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516716 ave 516716 max 516716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516716 Ave neighs/atom = 258.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151499522926, Press = 2.84528453044482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17390.056 -17390.056 -17452.05 -17452.05 239.9238 239.9238 31774.623 31774.623 1977.1892 1977.1892 15000 -17386.079 -17386.079 -17453.578 -17453.578 261.22874 261.22874 31816.454 31816.454 -2079.0146 -2079.0146 Loop time of 27.696 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.693 hours/ns, 36.106 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.367 | 27.367 | 27.367 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082358 | 0.082358 | 0.082358 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2132 | 0.2132 | 0.2132 | 0.0 | 0.77 Other | | 0.03336 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516824 ave 516824 max 516824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516824 Ave neighs/atom = 258.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.300555627343, Press = -4.21077643285452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17386.079 -17386.079 -17453.578 -17453.578 261.22874 261.22874 31816.454 31816.454 -2079.0146 -2079.0146 16000 -17387.616 -17387.616 -17448.206 -17448.206 234.4901 234.4901 31786.656 31786.656 1136.545 1136.545 Loop time of 26.3684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.277 ns/day, 7.325 hours/ns, 37.924 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.045 | 26.045 | 26.045 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082148 | 0.082148 | 0.082148 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2083 | 0.2083 | 0.2083 | 0.0 | 0.79 Other | | 0.0334 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516678 ave 516678 max 516678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516678 Ave neighs/atom = 258.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.235418471061, Press = -3.98886383537311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17387.616 -17387.616 -17448.206 -17448.206 234.4901 234.4901 31786.656 31786.656 1136.545 1136.545 17000 -17389.456 -17389.456 -17455.721 -17455.721 256.4542 256.4542 31791.78 31791.78 42.444522 42.444522 Loop time of 26.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 3.266 ns/day, 7.348 hours/ns, 37.805 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.241 | 26.241 | 26.241 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081982 | 0.081982 | 0.081982 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.095778 | 0.095778 | 0.095778 | 0.0 | 0.36 Other | | 0.03335 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516968 ave 516968 max 516968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516968 Ave neighs/atom = 258.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.364474353842, Press = -0.500193086128001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17389.456 -17389.456 -17455.721 -17455.721 256.4542 256.4542 31791.78 31791.78 42.444522 42.444522 18000 -17385.765 -17385.765 -17454.75 -17454.75 266.97754 266.97754 31775.713 31775.713 1719.4967 1719.4967 Loop time of 21.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 3.934 ns/day, 6.100 hours/ns, 45.535 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.722 | 21.722 | 21.722 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09261 | 0.09261 | 0.09261 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.60 Other | | 0.01352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516702 ave 516702 max 516702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516702 Ave neighs/atom = 258.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393326609764, Press = -0.52810245091317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17385.765 -17385.765 -17454.75 -17454.75 266.97754 266.97754 31775.713 31775.713 1719.4967 1719.4967 19000 -17389.12 -17389.12 -17454.43 -17454.43 252.75733 252.75733 31805.491 31805.491 -1372.9271 -1372.9271 Loop time of 24.1567 on 1 procs for 1000 steps with 2000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.396 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.859 | 23.859 | 23.859 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082257 | 0.082257 | 0.082257 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.84 Other | | 0.01332 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516728 ave 516728 max 516728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516728 Ave neighs/atom = 258.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.536432135545, Press = -0.146927544411006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17389.12 -17389.12 -17454.43 -17454.43 252.75733 252.75733 31805.491 31805.491 -1372.9271 -1372.9271 20000 -17384.724 -17384.724 -17451.439 -17451.439 258.19287 258.19287 31822.801 31822.801 -2400.436 -2400.436 Loop time of 25.2462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.422 ns/day, 7.013 hours/ns, 39.610 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.979 | 24.979 | 24.979 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042006 | 0.042006 | 0.042006 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19138 | 0.19138 | 0.19138 | 0.0 | 0.76 Other | | 0.0334 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516744 ave 516744 max 516744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516744 Ave neighs/atom = 258.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.579591393812, Press = -4.81738404487282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17384.724 -17384.724 -17451.439 -17451.439 258.19287 258.19287 31822.801 31822.801 -2400.436 -2400.436 21000 -17388.26 -17388.26 -17454.055 -17454.055 254.63594 254.63594 31796.388 31796.388 -245.39049 -245.39049 Loop time of 24.382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.773 hours/ns, 41.014 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.066 | 24.066 | 24.066 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073435 | 0.073435 | 0.073435 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20943 | 0.20943 | 0.20943 | 0.0 | 0.86 Other | | 0.03308 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516632 ave 516632 max 516632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516632 Ave neighs/atom = 258.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.713393711978, Press = -0.279214593087043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17388.26 -17388.26 -17454.055 -17454.055 254.63594 254.63594 31796.388 31796.388 -245.39049 -245.39049 22000 -17387.928 -17387.928 -17453.444 -17453.444 253.55262 253.55262 31805.522 31805.522 -1114.2712 -1114.2712 Loop time of 24.3209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.553 ns/day, 6.756 hours/ns, 41.117 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.001 | 24.001 | 24.001 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06243 | 0.06243 | 0.06243 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22351 | 0.22351 | 0.22351 | 0.0 | 0.92 Other | | 0.03369 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516794 ave 516794 max 516794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516794 Ave neighs/atom = 258.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.700785391034, Press = -3.7111105065567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17387.928 -17387.928 -17453.444 -17453.444 253.55262 253.55262 31805.522 31805.522 -1114.2712 -1114.2712 23000 -17390.796 -17390.796 -17453.427 -17453.427 242.38764 242.38764 31763.433 31763.433 2806.463 2806.463 Loop time of 22.0863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.912 ns/day, 6.135 hours/ns, 45.277 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.878 | 21.878 | 21.878 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062041 | 0.062041 | 0.062041 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.60 Other | | 0.01336 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516770 ave 516770 max 516770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516770 Ave neighs/atom = 258.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.685915378561, Press = -3.36322516238661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17390.796 -17390.796 -17453.427 -17453.427 242.38764 242.38764 31763.433 31763.433 2806.463 2806.463 24000 -17388.043 -17388.043 -17452.951 -17452.951 251.20194 251.20194 31773.414 31773.414 1992.3921 1992.3921 Loop time of 23.0179 on 1 procs for 1000 steps with 2000 atoms Performance: 3.754 ns/day, 6.394 hours/ns, 43.444 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.81 | 22.81 | 22.81 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041835 | 0.041835 | 0.041835 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15307 | 0.15307 | 0.15307 | 0.0 | 0.67 Other | | 0.01334 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516924 ave 516924 max 516924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516924 Ave neighs/atom = 258.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.676217483326, Press = 0.84357458678504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17388.043 -17388.043 -17452.951 -17452.951 251.20194 251.20194 31773.414 31773.414 1992.3921 1992.3921 25000 -17389.198 -17389.198 -17454.165 -17454.165 251.42801 251.42801 31819.373 31819.373 -2537.0163 -2537.0163 Loop time of 23.3871 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.496 hours/ns, 42.759 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 0.74 Other | | 0.01298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516912 ave 516912 max 516912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516912 Ave neighs/atom = 258.456 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.653107264932, Press = 0.782449439721615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17389.198 -17389.198 -17454.165 -17454.165 251.42801 251.42801 31819.373 31819.373 -2537.0163 -2537.0163 26000 -17388.762 -17388.762 -17458.731 -17458.731 270.79021 270.79021 31788.852 31788.852 66.585339 66.585339 Loop time of 21.5779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.344 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.344 | 21.344 | 21.344 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12488 | 0.12488 | 0.12488 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.09581 | 0.09581 | 0.09581 | 0.0 | 0.44 Other | | 0.01308 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516714 ave 516714 max 516714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516714 Ave neighs/atom = 258.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.623751635124, Press = -5.06154724611659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17388.762 -17388.762 -17458.731 -17458.731 270.79021 270.79021 31788.852 31788.852 66.585339 66.585339 27000 -17386.282 -17386.282 -17451.319 -17451.319 251.69804 251.69804 31776.406 31776.406 1915.373 1915.373 Loop time of 25.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.150 hours/ns, 38.852 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.412 | 25.412 | 25.412 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21233 | 0.21233 | 0.21233 | 0.0 | 0.82 Other | | 0.01324 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516648 ave 516648 max 516648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516648 Ave neighs/atom = 258.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.598662835407, Press = -0.979002541865001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17386.282 -17386.282 -17451.319 -17451.319 251.69804 251.69804 31776.406 31776.406 1915.373 1915.373 28000 -17387.364 -17387.364 -17453.533 -17453.533 256.08082 256.08082 31785.916 31785.916 810.24733 810.24733 Loop time of 27.7063 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.093 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.389 | 27.389 | 27.389 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061453 | 0.061453 | 0.061453 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.88 Other | | 0.01319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516848 ave 516848 max 516848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516848 Ave neighs/atom = 258.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.572660892629, Press = 0.412135682438527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17387.364 -17387.364 -17453.533 -17453.533 256.08082 256.08082 31785.916 31785.916 810.24733 810.24733 29000 -17389.021 -17389.021 -17454.844 -17454.844 254.73987 254.73987 31790.146 31790.146 255.55334 255.55334 Loop time of 27.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.334 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.112 | 27.112 | 27.112 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20194 | 0.20194 | 0.20194 | 0.0 | 0.73 Other | | 0.09342 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516868 ave 516868 max 516868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516868 Ave neighs/atom = 258.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.58811039312, Press = -0.34360475479979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17389.021 -17389.021 -17454.844 -17454.844 254.73987 254.73987 31790.146 31790.146 255.55334 255.55334 30000 -17387.927 -17387.927 -17453.48 -17453.48 253.69994 253.69994 31837.855 31837.855 -4071.398 -4071.398 Loop time of 30.4966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.833 ns/day, 8.471 hours/ns, 32.791 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.152 | 30.152 | 30.152 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11915 | 0.11915 | 0.11915 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21249 | 0.21249 | 0.21249 | 0.0 | 0.70 Other | | 0.01317 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516732 ave 516732 max 516732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516732 Ave neighs/atom = 258.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.685264937205, Press = -2.20309445195445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17387.927 -17387.927 -17453.48 -17453.48 253.69994 253.69994 31837.855 31837.855 -4071.398 -4071.398 31000 -17389.184 -17389.184 -17450.894 -17450.894 238.82327 238.82327 31776.538 31776.538 1777.4289 1777.4289 Loop time of 33.2503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.236 hours/ns, 30.075 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.845 | 32.845 | 32.845 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.82 Other | | 0.03307 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516536 ave 516536 max 516536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516536 Ave neighs/atom = 258.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.67627668472, Press = -2.31747482829003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17389.184 -17389.184 -17450.894 -17450.894 238.82327 238.82327 31776.538 31776.538 1777.4289 1777.4289 32000 -17384.582 -17384.582 -17452.589 -17452.589 263.19387 263.19387 31782.522 31782.522 1145.1267 1145.1267 Loop time of 32.4704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.797 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.995 | 31.995 | 31.995 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081371 | 0.081371 | 0.081371 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36111 | 0.36111 | 0.36111 | 0.0 | 1.11 Other | | 0.03313 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516862 ave 516862 max 516862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516862 Ave neighs/atom = 258.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.721298140145, Press = -0.00269014689696395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17384.582 -17384.582 -17452.589 -17452.589 263.19387 263.19387 31782.522 31782.522 1145.1267 1145.1267 33000 -17388.367 -17388.367 -17453.277 -17453.277 251.20796 251.20796 31790.349 31790.349 412.43204 412.43204 Loop time of 32.079 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.911 hours/ns, 31.173 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.684 | 31.684 | 31.684 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14144 | 0.14144 | 0.14144 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20057 | 0.20057 | 0.20057 | 0.0 | 0.63 Other | | 0.05325 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516832 ave 516832 max 516832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516832 Ave neighs/atom = 258.416 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.728267601143, Press = 1.09617235063516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17388.367 -17388.367 -17453.277 -17453.277 251.20796 251.20796 31790.349 31790.349 412.43204 412.43204 34000 -17387.822 -17387.822 -17452.88 -17452.88 251.78323 251.78323 31818.755 31818.755 -2261.9551 -2261.9551 Loop time of 30.3363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.848 ns/day, 8.427 hours/ns, 32.964 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.912 | 29.912 | 29.912 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28994 | 0.28994 | 0.28994 | 0.0 | 0.96 Other | | 0.03317 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516766 ave 516766 max 516766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516766 Ave neighs/atom = 258.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.719024544982, Press = -0.839140555876396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17387.822 -17387.822 -17452.88 -17452.88 251.78323 251.78323 31818.755 31818.755 -2261.9551 -2261.9551 35000 -17390.285 -17390.285 -17454.089 -17454.089 246.93167 246.93167 31785.63 31785.63 601.78182 601.78182 Loop time of 31.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.329 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04152 | 0.04152 | 0.04152 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17018 | 0.17018 | 0.17018 | 0.0 | 0.53 Other | | 0.0531 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516692 ave 516692 max 516692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516692 Ave neighs/atom = 258.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.755741576247, Press = -0.996246268194145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17390.285 -17390.285 -17454.089 -17454.089 246.93167 246.93167 31785.63 31785.63 601.78182 601.78182 36000 -17389.1 -17389.1 -17453.753 -17453.753 250.21389 250.21389 31790.843 31790.843 162.94371 162.94371 Loop time of 33.0197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.172 hours/ns, 30.285 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.724 | 32.724 | 32.724 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09146 | 0.09146 | 0.09146 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.49 Other | | 0.04328 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516742 ave 516742 max 516742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516742 Ave neighs/atom = 258.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.742585757183, Press = -0.0477556343312603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17389.1 -17389.1 -17453.753 -17453.753 250.21389 250.21389 31790.843 31790.843 162.94371 162.94371 37000 -17389.095 -17389.095 -17454.101 -17454.101 251.57694 251.57694 31805.666 31805.666 -1196.0952 -1196.0952 Loop time of 32.3096 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.975 hours/ns, 30.951 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.924 | 31.924 | 31.924 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14155 | 0.14155 | 0.14155 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23089 | 0.23089 | 0.23089 | 0.0 | 0.71 Other | | 0.01316 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516738 ave 516738 max 516738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516738 Ave neighs/atom = 258.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.729147894815, Press = -1.35016696581211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17389.095 -17389.095 -17454.101 -17454.101 251.57694 251.57694 31805.666 31805.666 -1196.0952 -1196.0952 38000 -17387.848 -17387.848 -17453.111 -17453.111 252.57342 252.57342 31780.68 31780.68 1237.8628 1237.8628 Loop time of 32.4494 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.014 hours/ns, 30.817 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.113 | 32.113 | 32.113 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081896 | 0.081896 | 0.081896 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22175 | 0.22175 | 0.22175 | 0.0 | 0.68 Other | | 0.03326 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516654 ave 516654 max 516654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516654 Ave neighs/atom = 258.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.643991489244, Press = -1.44942018783567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17387.848 -17387.848 -17453.111 -17453.111 252.57342 252.57342 31780.68 31780.68 1237.8628 1237.8628 39000 -17390.377 -17390.377 -17456.775 -17456.775 256.96725 256.96725 31764.995 31764.995 2518.1933 2518.1933 Loop time of 30.0776 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.355 hours/ns, 33.247 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.779 | 29.779 | 29.779 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062382 | 0.062382 | 0.062382 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.50 Other | | 0.08626 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516840 ave 516840 max 516840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516840 Ave neighs/atom = 258.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.613667460473, Press = -1.11434513632198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17390.377 -17390.377 -17456.775 -17456.775 256.96725 256.96725 31764.995 31764.995 2518.1933 2518.1933 40000 -17387.863 -17387.863 -17451.373 -17451.373 245.78899 245.78899 31792.259 31792.259 475.42531 475.42531 Loop time of 35.0777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.463 ns/day, 9.744 hours/ns, 28.508 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.703 | 34.703 | 34.703 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084046 | 0.084046 | 0.084046 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2579 | 0.2579 | 0.2579 | 0.0 | 0.74 Other | | 0.03297 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516824 ave 516824 max 516824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516824 Ave neighs/atom = 258.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.598514802021, Press = 0.637881473465015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17387.863 -17387.863 -17451.373 -17451.373 245.78899 245.78899 31792.259 31792.259 475.42531 475.42531 41000 -17389.351 -17389.351 -17454.193 -17454.193 250.94464 250.94464 31806.383 31806.383 -1188.1176 -1188.1176 Loop time of 34.5684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.602 hours/ns, 28.928 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.165 | 34.165 | 34.165 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26857 | 0.26857 | 0.26857 | 0.0 | 0.78 Other | | 0.0331 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516848 ave 516848 max 516848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516848 Ave neighs/atom = 258.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.628390037082, Press = -0.307710802988252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17389.351 -17389.351 -17454.193 -17454.193 250.94464 250.94464 31806.383 31806.383 -1188.1176 -1188.1176 42000 -17391.105 -17391.105 -17457.749 -17457.749 257.92084 257.92084 31799.995 31799.995 -949.37022 -949.37022 Loop time of 33.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.905 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.074 | 33.074 | 33.074 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27095 | 0.27095 | 0.27095 | 0.0 | 0.81 Other | | 0.03295 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516746 ave 516746 max 516746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516746 Ave neighs/atom = 258.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.586331365477, Press = -0.775196475151342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17391.105 -17391.105 -17457.749 -17457.749 257.92084 257.92084 31799.995 31799.995 -949.37022 -949.37022 43000 -17388.068 -17388.068 -17455.158 -17455.158 259.64607 259.64607 31787.85 31787.85 507.961 507.961 Loop time of 32.8947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.627 ns/day, 9.137 hours/ns, 30.400 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.412 | 32.412 | 32.412 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28853 | 0.28853 | 0.28853 | 0.0 | 0.88 Other | | 0.03301 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516582 ave 516582 max 516582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516582 Ave neighs/atom = 258.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498980079675, Press = -1.28155390922342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17388.068 -17388.068 -17455.158 -17455.158 259.64607 259.64607 31787.85 31787.85 507.961 507.961 44000 -17390.743 -17390.743 -17453.842 -17453.842 244.20041 244.20041 31753.254 31753.254 3803.4041 3803.4041 Loop time of 31.7469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.819 hours/ns, 31.499 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.426 | 31.426 | 31.426 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18614 | 0.18614 | 0.18614 | 0.0 | 0.59 Other | | 0.01339 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516810 ave 516810 max 516810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516810 Ave neighs/atom = 258.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.498527008098, Press = 0.332994493701256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17390.743 -17390.743 -17453.842 -17453.842 244.20041 244.20041 31753.254 31753.254 3803.4041 3803.4041 45000 -17387.125 -17387.125 -17453.387 -17453.387 256.43942 256.43942 31809.883 31809.883 -1525.2904 -1525.2904 Loop time of 32.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.960 hours/ns, 31.002 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.796 | 31.796 | 31.796 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28569 | 0.28569 | 0.28569 | 0.0 | 0.89 Other | | 0.05295 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516898 ave 516898 max 516898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516898 Ave neighs/atom = 258.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.467902893582, Press = 0.226570903790197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17387.125 -17387.125 -17453.387 -17453.387 256.43942 256.43942 31809.883 31809.883 -1525.2904 -1525.2904 46000 -17391.168 -17391.168 -17454.79 -17454.79 246.2215 246.2215 31819.684 31819.684 -2728.6028 -2728.6028 Loop time of 31.8488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.847 hours/ns, 31.398 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.427 | 31.427 | 31.427 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26764 | 0.26764 | 0.26764 | 0.0 | 0.84 Other | | 0.03306 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516790 ave 516790 max 516790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516790 Ave neighs/atom = 258.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.402549922797, Press = -0.598452022462204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17391.168 -17391.168 -17454.79 -17454.79 246.2215 246.2215 31819.684 31819.684 -2728.6028 -2728.6028 47000 -17385.463 -17385.463 -17453.247 -17453.247 262.32997 262.32997 31772.814 31772.814 2069.0466 2069.0466 Loop time of 31.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.924 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.892 | 30.892 | 30.892 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14104 | 0.14104 | 0.14104 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27793 | 0.27793 | 0.27793 | 0.0 | 0.89 Other | | 0.013 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516660 ave 516660 max 516660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516660 Ave neighs/atom = 258.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.393278085657, Press = -0.537561344946605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17385.463 -17385.463 -17453.247 -17453.247 262.32997 262.32997 31772.814 31772.814 2069.0466 2069.0466 48000 -17389.878 -17389.878 -17453.083 -17453.083 244.60984 244.60984 31783.263 31783.263 923.01743 923.01743 Loop time of 30.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.388 hours/ns, 33.117 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.845 | 29.845 | 29.845 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061029 | 0.061029 | 0.061029 | 0.0 | 0.20 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 0.85 Other | | 0.03314 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516794 ave 516794 max 516794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516794 Ave neighs/atom = 258.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.405504508364, Press = 0.501317101908502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17389.878 -17389.878 -17453.083 -17453.083 244.60984 244.60984 31783.263 31783.263 923.01743 923.01743 49000 -17385.912 -17385.912 -17451.47 -17451.47 253.71832 253.71832 31853.493 31853.493 -5510.9169 -5510.9169 Loop time of 29.2355 on 1 procs for 1000 steps with 2000 atoms Performance: 2.955 ns/day, 8.121 hours/ns, 34.205 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.876 | 28.876 | 28.876 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12028 | 0.12028 | 0.12028 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18641 | 0.18641 | 0.18641 | 0.0 | 0.64 Other | | 0.05296 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516758 ave 516758 max 516758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516758 Ave neighs/atom = 258.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.44380581577, Press = -0.945773717886945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17385.912 -17385.912 -17451.47 -17451.47 253.71832 253.71832 31853.493 31853.493 -5510.9169 -5510.9169 50000 -17390.366 -17390.366 -17454.803 -17454.803 249.37522 249.37522 31801.01 31801.01 -750.59959 -750.59959 Loop time of 28.4031 on 1 procs for 1000 steps with 2000 atoms Performance: 3.042 ns/day, 7.890 hours/ns, 35.207 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080967 | 0.080967 | 0.080967 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27208 | 0.27208 | 0.27208 | 0.0 | 0.96 Other | | 0.01298 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516598 ave 516598 max 516598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516598 Ave neighs/atom = 258.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.452054019368, Press = -0.815700298865205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17390.366 -17390.366 -17454.803 -17454.803 249.37522 249.37522 31801.01 31801.01 -750.59959 -750.59959 51000 -17384.039 -17384.039 -17451.236 -17451.236 260.05964 260.05964 31779.388 31779.388 1828.0044 1828.0044 Loop time of 27.6107 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.670 hours/ns, 36.218 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.289 | 27.289 | 27.289 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060547 | 0.060547 | 0.060547 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24848 | 0.24848 | 0.24848 | 0.0 | 0.90 Other | | 0.01281 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516590 ave 516590 max 516590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516590 Ave neighs/atom = 258.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.471861943969, Press = -0.0875023403712686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17384.039 -17384.039 -17451.236 -17451.236 260.05964 260.05964 31779.388 31779.388 1828.0044 1828.0044 52000 -17389.747 -17389.747 -17454.892 -17454.892 252.11432 252.11432 31776.831 31776.831 1511.51 1511.51 Loop time of 27.7679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.713 hours/ns, 36.013 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.468 | 27.468 | 27.468 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080434 | 0.080434 | 0.080434 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20696 | 0.20696 | 0.20696 | 0.0 | 0.75 Other | | 0.01272 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516744 ave 516744 max 516744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516744 Ave neighs/atom = 258.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.494428884641, Press = -0.237840278471329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17389.747 -17389.747 -17454.892 -17454.892 252.11432 252.11432 31776.831 31776.831 1511.51 1511.51 53000 -17388.481 -17388.481 -17453.893 -17453.893 253.14989 253.14989 31822.344 31822.344 -2773.2667 -2773.2667 Loop time of 32.5136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.032 hours/ns, 30.756 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.208 | 32.208 | 32.208 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17155 | 0.17155 | 0.17155 | 0.0 | 0.53 Other | | 0.01298 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516796 ave 516796 max 516796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516796 Ave neighs/atom = 258.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.490903816582, Press = -0.301707607473151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17388.481 -17388.481 -17453.893 -17453.893 253.14989 253.14989 31822.344 31822.344 -2773.2667 -2773.2667 54000 -17385.502 -17385.502 -17452.368 -17452.368 258.77756 258.77756 31802.947 31802.947 -608.16543 -608.16543 Loop time of 33.1751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.143 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.835 | 32.835 | 32.835 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060622 | 0.060622 | 0.060622 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24644 | 0.24644 | 0.24644 | 0.0 | 0.74 Other | | 0.03284 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516656 ave 516656 max 516656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516656 Ave neighs/atom = 258.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.515513058126, Press = -1.5734907427845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17385.502 -17385.502 -17452.368 -17452.368 258.77756 258.77756 31802.947 31802.947 -608.16543 -608.16543 55000 -17390.388 -17390.388 -17455.703 -17455.703 252.77361 252.77361 31763.543 31763.543 2664.6817 2664.6817 Loop time of 31.8234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.840 hours/ns, 31.423 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.473 | 31.473 | 31.473 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.46 Other | | 0.05294 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516758 ave 516758 max 516758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516758 Ave neighs/atom = 258.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.533295034309, Press = 0.205723060138001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17390.388 -17390.388 -17455.703 -17455.703 252.77361 252.77361 31763.543 31763.543 2664.6817 2664.6817 56000 -17388.639 -17388.639 -17452.115 -17452.115 245.66169 245.66169 31780.513 31780.513 1401.4085 1401.4085 Loop time of 32.8034 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.112 hours/ns, 30.485 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.364 | 32.364 | 32.364 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.26603 | 0.26603 | 0.26603 | 0.0 | 0.81 Other | | 0.05299 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516744 ave 516744 max 516744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516744 Ave neighs/atom = 258.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.528894941755, Press = 0.160839915425891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17388.639 -17388.639 -17452.115 -17452.115 245.66169 245.66169 31780.513 31780.513 1401.4085 1401.4085 57000 -17389.919 -17389.919 -17455.122 -17455.122 252.33965 252.33965 31809.869 31809.869 -1682.3194 -1682.3194 Loop time of 32.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.021 hours/ns, 30.793 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.055 | 32.055 | 32.055 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26673 | 0.26673 | 0.26673 | 0.0 | 0.82 Other | | 0.05298 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516848 ave 516848 max 516848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516848 Ave neighs/atom = 258.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.464557984259, Press = -0.321247289990361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17389.919 -17389.919 -17455.122 -17455.122 252.33965 252.33965 31809.869 31809.869 -1682.3194 -1682.3194 58000 -17389.623 -17389.623 -17453.064 -17453.064 245.52362 245.52362 31814.487 31814.487 -1994.0065 -1994.0065 Loop time of 31.8144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.432 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.393 | 31.393 | 31.393 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1811 | 0.1811 | 0.1811 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21622 | 0.21622 | 0.21622 | 0.0 | 0.68 Other | | 0.0244 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516732 ave 516732 max 516732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516732 Ave neighs/atom = 258.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.443394960115, Press = -1.13794107436407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17389.623 -17389.623 -17453.064 -17453.064 245.52362 245.52362 31814.487 31814.487 -1994.0065 -1994.0065 59000 -17388.274 -17388.274 -17453.428 -17453.428 252.15423 252.15423 31766.019 31766.019 2812.4159 2812.4159 Loop time of 31.9105 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.864 hours/ns, 31.338 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.429 | 31.429 | 31.429 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26816 | 0.26816 | 0.26816 | 0.0 | 0.84 Other | | 0.03298 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516746 ave 516746 max 516746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516746 Ave neighs/atom = 258.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412367210216, Press = -0.482439903066782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17388.274 -17388.274 -17453.428 -17453.428 252.15423 252.15423 31766.019 31766.019 2812.4159 2812.4159 60000 -17387.958 -17387.958 -17455.297 -17455.297 260.60801 260.60801 31760.547 31760.547 3049.008 3049.008 Loop time of 28.9812 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.050 hours/ns, 34.505 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.691 | 28.691 | 28.691 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.38 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.51 Other | | 0.03311 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516808 ave 516808 max 516808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516808 Ave neighs/atom = 258.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.426380487573, Press = 0.313624555959711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17387.958 -17387.958 -17455.297 -17455.297 260.60801 260.60801 31760.547 31760.547 3049.008 3049.008 61000 -17388.656 -17388.656 -17452.811 -17452.811 248.287 248.287 31797.604 31797.604 -239.74158 -239.74158 Loop time of 29.7691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.902 ns/day, 8.269 hours/ns, 33.592 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.392 | 29.392 | 29.392 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26304 | 0.26304 | 0.26304 | 0.0 | 0.88 Other | | 0.01294 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516794 ave 516794 max 516794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516794 Ave neighs/atom = 258.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412805356486, Press = 0.256954110738679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17388.656 -17388.656 -17452.811 -17452.811 248.287 248.287 31797.604 31797.604 -239.74158 -239.74158 62000 -17387.987 -17387.987 -17453.361 -17453.361 253.00714 253.00714 31819.949 31819.949 -2480.4102 -2480.4102 Loop time of 29.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.918 ns/day, 8.225 hours/ns, 33.771 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1661 | 0.1661 | 0.1661 | 0.0 | 0.56 Other | | 0.03271 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516798 ave 516798 max 516798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516798 Ave neighs/atom = 258.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408788968912, Press = -0.346421307553289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17387.987 -17387.987 -17453.361 -17453.361 253.00714 253.00714 31819.949 31819.949 -2480.4102 -2480.4102 63000 -17389.609 -17389.609 -17454.842 -17454.842 252.4573 252.4573 31791.09 31791.09 168.45089 168.45089 Loop time of 29.2058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.958 ns/day, 8.113 hours/ns, 34.240 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.88 | 28.88 | 28.88 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11715 | 0.11715 | 0.11715 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.53 Other | | 0.05287 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516662 ave 516662 max 516662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516662 Ave neighs/atom = 258.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412982635822, Press = -0.178468767304134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17389.609 -17389.609 -17454.842 -17454.842 252.4573 252.4573 31791.09 31791.09 168.45089 168.45089 64000 -17387.595 -17387.595 -17453.717 -17453.717 255.89993 255.89993 31797.103 31797.103 -272.97617 -272.97617 Loop time of 27.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 3.155 ns/day, 7.607 hours/ns, 36.517 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.032 | 27.032 | 27.032 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14369 | 0.14369 | 0.14369 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17624 | 0.17624 | 0.17624 | 0.0 | 0.64 Other | | 0.03279 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516750 ave 516750 max 516750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516750 Ave neighs/atom = 258.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436304761151, Press = -0.439587563894977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17387.595 -17387.595 -17453.717 -17453.717 255.89993 255.89993 31797.103 31797.103 -272.97617 -272.97617 65000 -17390.068 -17390.068 -17454.808 -17454.808 250.54808 250.54808 31779.364 31779.364 1259.3998 1259.3998 Loop time of 26.7933 on 1 procs for 1000 steps with 2000 atoms Performance: 3.225 ns/day, 7.443 hours/ns, 37.323 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.524 | 26.524 | 26.524 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070164 | 0.070164 | 0.070164 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1865 | 0.1865 | 0.1865 | 0.0 | 0.70 Other | | 0.01282 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516700 ave 516700 max 516700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516700 Ave neighs/atom = 258.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.417335852379, Press = -0.295481465668572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17390.068 -17390.068 -17454.808 -17454.808 250.54808 250.54808 31779.364 31779.364 1259.3998 1259.3998 66000 -17387.865 -17387.865 -17454.959 -17454.959 259.66164 259.66164 31800.837 31800.837 -703.14514 -703.14514 Loop time of 25.459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.279 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.246 | 25.246 | 25.246 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040068 | 0.040068 | 0.040068 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.47 Other | | 0.05263 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516724 ave 516724 max 516724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516724 Ave neighs/atom = 258.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397714599163, Press = -0.352386625716915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17387.865 -17387.865 -17454.959 -17454.959 259.66164 259.66164 31800.837 31800.837 -703.14514 -703.14514 67000 -17385.615 -17385.615 -17452.502 -17452.502 258.85888 258.85888 31814.445 31814.445 -1802.1898 -1802.1898 Loop time of 25.7068 on 1 procs for 1000 steps with 2000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.900 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.366 | 25.366 | 25.366 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081222 | 0.081222 | 0.081222 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22705 | 0.22705 | 0.22705 | 0.0 | 0.88 Other | | 0.0328 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516678 ave 516678 max 516678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516678 Ave neighs/atom = 258.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.389755309432, Press = -0.403704351168414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17385.615 -17385.615 -17452.502 -17452.502 258.85888 258.85888 31814.445 31814.445 -1802.1898 -1802.1898 68000 -17389.484 -17389.484 -17453.164 -17453.164 246.44906 246.44906 31797.78 31797.78 -279.35046 -279.35046 Loop time of 26.2201 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.283 hours/ns, 38.139 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.94 | 25.94 | 25.94 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060549 | 0.060549 | 0.060549 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.71 Other | | 0.03288 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516704 ave 516704 max 516704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516704 Ave neighs/atom = 258.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.409982921743, Press = -0.693905551472199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17389.484 -17389.484 -17453.164 -17453.164 246.44906 246.44906 31797.78 31797.78 -279.35046 -279.35046 69000 -17388.02 -17388.02 -17452.478 -17452.478 249.4606 249.4606 31772.586 31772.586 2227.7514 2227.7514 Loop time of 25.3976 on 1 procs for 1000 steps with 2000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.374 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.138 | 25.138 | 25.138 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060312 | 0.060312 | 0.060312 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18674 | 0.18674 | 0.18674 | 0.0 | 0.74 Other | | 0.01277 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516714 ave 516714 max 516714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516714 Ave neighs/atom = 258.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.439353764748, Press = -0.208469097236881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17388.02 -17388.02 -17452.478 -17452.478 249.4606 249.4606 31772.586 31772.586 2227.7514 2227.7514 70000 -17387.815 -17387.815 -17454.121 -17454.121 256.61159 256.61159 31788.88 31788.88 495.91181 495.91181 Loop time of 24.7747 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.364 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.494 | 24.494 | 24.494 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040437 | 0.040437 | 0.040437 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22726 | 0.22726 | 0.22726 | 0.0 | 0.92 Other | | 0.01271 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516816 ave 516816 max 516816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516816 Ave neighs/atom = 258.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.426915308313, Press = 0.574876092588349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17387.815 -17387.815 -17454.121 -17454.121 256.61159 256.61159 31788.88 31788.88 495.91181 495.91181 71000 -17389.853 -17389.853 -17454.629 -17454.629 250.68813 250.68813 31815.981 31815.981 -2277.4816 -2277.4816 Loop time of 23.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 3.605 ns/day, 6.657 hours/ns, 41.730 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.743 | 23.743 | 23.743 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080477 | 0.080477 | 0.080477 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12705 | 0.12705 | 0.12705 | 0.0 | 0.53 Other | | 0.01285 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516750 ave 516750 max 516750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516750 Ave neighs/atom = 258.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.436268106328, Press = -0.540134277515194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17389.853 -17389.853 -17454.629 -17454.629 250.68813 250.68813 31815.981 31815.981 -2277.4816 -2277.4816 72000 -17386.723 -17386.723 -17452.091 -17452.091 252.98055 252.98055 31795.52 31795.52 25.097532 25.097532 Loop time of 22.1339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.180 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.873 | 21.873 | 21.873 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.76 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516648 ave 516648 max 516648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516648 Ave neighs/atom = 258.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.447018352813, Press = -0.033311587696924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17386.723 -17386.723 -17452.091 -17452.091 252.98055 252.98055 31795.52 31795.52 25.097532 25.097532 73000 -17389.522 -17389.522 -17454.201 -17454.201 250.31405 250.31405 31794.879 31794.879 -84.652393 -84.652393 Loop time of 21.5172 on 1 procs for 1000 steps with 2000 atoms Performance: 4.015 ns/day, 5.977 hours/ns, 46.475 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.236 | 21.236 | 21.236 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.47 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.69 Other | | 0.03279 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516804 ave 516804 max 516804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516804 Ave neighs/atom = 258.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.47025168898, Press = -0.282257096191708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17389.522 -17389.522 -17454.201 -17454.201 250.31405 250.31405 31794.879 31794.879 -84.652393 -84.652393 74000 -17387.439 -17387.439 -17452.976 -17452.976 253.63793 253.63793 31802.488 31802.488 -789.09962 -789.09962 Loop time of 19.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.573 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.147 | 19.147 | 19.147 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040157 | 0.040157 | 0.040157 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17043 | 0.17043 | 0.17043 | 0.0 | 0.88 Other | | 0.03292 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516688 ave 516688 max 516688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516688 Ave neighs/atom = 258.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489640000362, Press = -0.839102649792266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17387.439 -17387.439 -17452.976 -17452.976 253.63793 253.63793 31802.488 31802.488 -789.09962 -789.09962 75000 -17388.733 -17388.733 -17453.81 -17453.81 251.85258 251.85258 31746.472 31746.472 4521.7346 4521.7346 Loop time of 18.405 on 1 procs for 1000 steps with 2000 atoms Performance: 4.694 ns/day, 5.112 hours/ns, 54.333 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040002 | 0.040002 | 0.040002 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.69 Other | | 0.01276 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516736 ave 516736 max 516736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516736 Ave neighs/atom = 258.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4864342758, Press = -0.419197408071401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17388.733 -17388.733 -17453.81 -17453.81 251.85258 251.85258 31746.472 31746.472 4521.7346 4521.7346 76000 -17386.342 -17386.342 -17452.532 -17452.532 256.16207 256.16207 31788.447 31788.447 669.74931 669.74931 Loop time of 20.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.626 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.266 | 20.266 | 20.266 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098046 | 0.098046 | 0.098046 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.82 Other | | 0.03279 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516896 ave 516896 max 516896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516896 Ave neighs/atom = 258.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.504606673413, Press = 0.827641229576005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17386.342 -17386.342 -17452.532 -17452.532 256.16207 256.16207 31788.447 31788.447 669.74931 669.74931 77000 -17388.334 -17388.334 -17455.17 -17455.17 258.66167 258.66167 31817.828 31817.828 -2319.3048 -2319.3048 Loop time of 24.0684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.590 ns/day, 6.686 hours/ns, 41.548 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.788 | 23.788 | 23.788 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14773 | 0.14773 | 0.14773 | 0.0 | 0.61 Other | | 0.03282 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516788 ave 516788 max 516788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516788 Ave neighs/atom = 258.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.5042388047, Press = -0.394719488152367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17388.334 -17388.334 -17455.17 -17455.17 258.66167 258.66167 31817.828 31817.828 -2319.3048 -2319.3048 78000 -17387.279 -17387.279 -17454.204 -17454.204 259.00445 259.00445 31786.899 31786.899 689.59888 689.59888 Loop time of 24.8636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.475 ns/day, 6.907 hours/ns, 40.219 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.643 | 24.643 | 24.643 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12686 | 0.12686 | 0.12686 | 0.0 | 0.51 Other | | 0.01279 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516566 ave 516566 max 516566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516566 Ave neighs/atom = 258.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.523417753535, Press = -0.490773797920383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17387.279 -17387.279 -17454.204 -17454.204 259.00445 259.00445 31786.899 31786.899 689.59888 689.59888 79000 -17390.252 -17390.252 -17454.947 -17454.947 250.37568 250.37568 31790.614 31790.614 153.2932 153.2932 Loop time of 25.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.866 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.723 | 24.723 | 24.723 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.91 Other | | 0.01288 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516770 ave 516770 max 516770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516770 Ave neighs/atom = 258.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.506755324889, Press = -0.249846735171262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17390.252 -17390.252 -17454.947 -17454.947 250.37568 250.37568 31790.614 31790.614 153.2932 153.2932 80000 -17387.687 -17387.687 -17453.94 -17453.94 256.4067 256.4067 31775.215 31775.215 1794.1296 1794.1296 Loop time of 25.0218 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.950 hours/ns, 39.965 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.565 | 24.565 | 24.565 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17631 | 0.17631 | 0.17631 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24767 | 0.24767 | 0.24767 | 0.0 | 0.99 Other | | 0.03298 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516672 ave 516672 max 516672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516672 Ave neighs/atom = 258.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.510880009887, Press = 0.166696695682239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17387.687 -17387.687 -17453.94 -17453.94 256.4067 256.4067 31775.215 31775.215 1794.1296 1794.1296 81000 -17388.58 -17388.58 -17452.475 -17452.475 247.28137 247.28137 31826.662 31826.662 -3048.3721 -3048.3721 Loop time of 25.0462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.926 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.786 | 24.786 | 24.786 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080461 | 0.080461 | 0.080461 | 0.0 | 0.32 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.67 Other | | 0.01287 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516736 ave 516736 max 516736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516736 Ave neighs/atom = 258.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.552666313966, Press = 0.165338692309515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17388.58 -17388.58 -17452.475 -17452.475 247.28137 247.28137 31826.662 31826.662 -3048.3721 -3048.3721 82000 -17387.515 -17387.515 -17452.415 -17452.415 251.17071 251.17071 31812.812 31812.812 -1644.0011 -1644.0011 Loop time of 25.1454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.436 ns/day, 6.985 hours/ns, 39.769 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.844 | 24.844 | 24.844 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080958 | 0.080958 | 0.080958 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.67 Other | | 0.05295 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516642 ave 516642 max 516642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516642 Ave neighs/atom = 258.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.531209344587, Press = -0.682016805376661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17387.515 -17387.515 -17452.415 -17452.415 251.17071 251.17071 31812.812 31812.812 -1644.0011 -1644.0011 83000 -17389.734 -17389.734 -17454.89 -17454.89 252.15938 252.15938 31769.679 31769.679 2205.6243 2205.6243 Loop time of 25.118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.977 hours/ns, 39.812 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.897 | 24.897 | 24.897 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040946 | 0.040946 | 0.040946 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.66 Other | | 0.01271 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516652 ave 516652 max 516652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516652 Ave neighs/atom = 258.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.509606206092, Press = -0.398560645723391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17389.734 -17389.734 -17454.89 -17454.89 252.15938 252.15938 31769.679 31769.679 2205.6243 2205.6243 84000 -17387.468 -17387.468 -17455.089 -17455.089 261.70067 261.70067 31786.026 31786.026 727.80318 727.80318 Loop time of 25.2422 on 1 procs for 1000 steps with 2000 atoms Performance: 3.423 ns/day, 7.012 hours/ns, 39.616 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.913 | 24.913 | 24.913 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080765 | 0.080765 | 0.080765 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 0.93 Other | | 0.01279 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516724 ave 516724 max 516724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516724 Ave neighs/atom = 258.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.489031455563, Press = 0.130702246354369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17387.468 -17387.468 -17455.089 -17455.089 261.70067 261.70067 31786.026 31786.026 727.80318 727.80318 85000 -17392.042 -17392.042 -17456.896 -17456.896 250.98861 250.98861 31811.215 31811.215 -2000.0934 -2000.0934 Loop time of 25.0965 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.846 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080507 | 0.080507 | 0.080507 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33859 | 0.33859 | 0.33859 | 0.0 | 1.35 Other | | 0.05277 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516696 ave 516696 max 516696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516696 Ave neighs/atom = 258.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.457753527912, Press = 0.0167717332208961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17392.042 -17392.042 -17456.896 -17456.896 250.98861 250.98861 31811.215 31811.215 -2000.0934 -2000.0934 86000 -17386.81 -17386.81 -17452.07 -17452.07 252.56341 252.56341 31789.21 31789.21 641.28618 641.28618 Loop time of 25.16 on 1 procs for 1000 steps with 2000 atoms Performance: 3.434 ns/day, 6.989 hours/ns, 39.746 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.834 | 24.834 | 24.834 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080918 | 0.080918 | 0.080918 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 0.92 Other | | 0.01287 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516554 ave 516554 max 516554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516554 Ave neighs/atom = 258.277 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.442220443832, Press = -0.924850000896599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17386.81 -17386.81 -17452.07 -17452.07 252.56341 252.56341 31789.21 31789.21 641.28618 641.28618 87000 -17389.653 -17389.653 -17456.152 -17456.152 257.35684 257.35684 31780.868 31780.868 1103.0569 1103.0569 Loop time of 25.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.946 hours/ns, 39.993 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.629 | 24.629 | 24.629 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1954 | 0.1954 | 0.1954 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.67 Other | | 0.01268 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516790 ave 516790 max 516790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516790 Ave neighs/atom = 258.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.461062935001, Press = -0.168248248302572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17389.653 -17389.653 -17456.152 -17456.152 257.35684 257.35684 31780.868 31780.868 1103.0569 1103.0569 88000 -17387.827 -17387.827 -17454.11 -17454.11 256.52164 256.52164 31804.302 31804.302 -1022.005 -1022.005 Loop time of 25.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.422 ns/day, 7.013 hours/ns, 39.606 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.034 | 25.034 | 25.034 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056663 | 0.056663 | 0.056663 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11837 | 0.11837 | 0.11837 | 0.0 | 0.47 Other | | 0.03894 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516714 ave 516714 max 516714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516714 Ave neighs/atom = 258.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449884377999, Press = 0.119731761465893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17387.827 -17387.827 -17454.11 -17454.11 256.52164 256.52164 31804.302 31804.302 -1022.005 -1022.005 89000 -17391.375 -17391.375 -17455.743 -17455.743 249.11032 249.11032 31787.221 31787.221 367.07553 367.07553 Loop time of 25.1655 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.990 hours/ns, 39.737 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.869 | 24.869 | 24.869 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.66 Other | | 0.02952 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516686 ave 516686 max 516686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516686 Ave neighs/atom = 258.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.420610513536, Press = -0.306181783288093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17391.375 -17391.375 -17455.743 -17455.743 249.11032 249.11032 31787.221 31787.221 367.07553 367.07553 90000 -17388.982 -17388.982 -17453.582 -17453.582 250.00818 250.00818 31793.981 31793.981 13.828137 13.828137 Loop time of 25.233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.631 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.061 | 25.061 | 25.061 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050831 | 0.050831 | 0.050831 | 0.0 | 0.20 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.43 Other | | 0.01292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516696 ave 516696 max 516696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516696 Ave neighs/atom = 258.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.434246436166, Press = -0.187975578711955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17388.982 -17388.982 -17453.582 -17453.582 250.00818 250.00818 31793.981 31793.981 13.828137 13.828137 91000 -17386.136 -17386.136 -17453.683 -17453.683 261.41622 261.41622 31805.134 31805.134 -1007.2358 -1007.2358 Loop time of 24.2941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.556 ns/day, 6.748 hours/ns, 41.162 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.023 | 24.023 | 24.023 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090988 | 0.090988 | 0.090988 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.61 Other | | 0.03292 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516748 ave 516748 max 516748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516748 Ave neighs/atom = 258.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.438053785181, Press = -0.347242677295057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17386.136 -17386.136 -17453.683 -17453.683 261.41622 261.41622 31805.134 31805.134 -1007.2358 -1007.2358 92000 -17389.55 -17389.55 -17453.343 -17453.343 246.88638 246.88638 31813.879 31813.879 -1968.1777 -1968.1777 Loop time of 24.1101 on 1 procs for 1000 steps with 2000 atoms Performance: 3.584 ns/day, 6.697 hours/ns, 41.476 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.769 | 23.769 | 23.769 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10025 | 0.10025 | 0.10025 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20772 | 0.20772 | 0.20772 | 0.0 | 0.86 Other | | 0.03278 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516652 ave 516652 max 516652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516652 Ave neighs/atom = 258.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.462396094905, Press = -0.369157025928512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17389.55 -17389.55 -17453.343 -17453.343 246.88638 246.88638 31813.879 31813.879 -1968.1777 -1968.1777 93000 -17388.275 -17388.275 -17452.74 -17452.74 249.48346 249.48346 31776.003 31776.003 1895.3284 1895.3284 Loop time of 20.8651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.796 hours/ns, 47.927 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.573 | 20.573 | 20.573 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.81 Other | | 0.01291 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516708 ave 516708 max 516708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516708 Ave neighs/atom = 258.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.459330900123, Press = -0.411320447019798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17388.275 -17388.275 -17452.74 -17452.74 249.48346 249.48346 31776.003 31776.003 1895.3284 1895.3284 94000 -17390.304 -17390.304 -17454.976 -17454.976 250.28733 250.28733 31778.639 31778.639 1374.6569 1374.6569 Loop time of 20.3931 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.036 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.11 | 20.11 | 20.11 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.82 Other | | 0.01315 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516800 ave 516800 max 516800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516800 Ave neighs/atom = 258.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444331294942, Press = 0.173713306113594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17390.304 -17390.304 -17454.976 -17454.976 250.28733 250.28733 31778.639 31778.639 1374.6569 1374.6569 95000 -17387.918 -17387.918 -17453.471 -17453.471 253.69726 253.69726 31830.521 31830.521 -3465.9843 -3465.9843 Loop time of 21.2561 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.045 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.921 | 20.921 | 20.921 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21143 | 0.21143 | 0.21143 | 0.0 | 0.99 Other | | 0.01281 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516758 ave 516758 max 516758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516758 Ave neighs/atom = 258.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441184790726, Press = 0.0727112416965445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17387.918 -17387.918 -17453.471 -17453.471 253.69726 253.69726 31830.521 31830.521 -3465.9843 -3465.9843 96000 -17391.286 -17391.286 -17454.52 -17454.52 244.72103 244.72103 31820.408 31820.408 -2635.4273 -2635.4273 Loop time of 19.7367 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.667 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.475 | 19.475 | 19.475 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060278 | 0.060278 | 0.060278 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 0.95 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516610 ave 516610 max 516610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516610 Ave neighs/atom = 258.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.407984187704, Press = -0.792146886331052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17391.286 -17391.286 -17454.52 -17454.52 244.72103 244.72103 31820.408 31820.408 -2635.4273 -2635.4273 97000 -17391.098 -17391.098 -17454.587 -17454.587 245.7101 245.7101 31782.655 31782.655 932.36531 932.36531 Loop time of 19.9475 on 1 procs for 1000 steps with 2000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.132 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060479 | 0.060479 | 0.060479 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.95 Other | | 0.05281 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516634 ave 516634 max 516634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516634 Ave neighs/atom = 258.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.396280516702, Press = -0.103234255909697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17391.098 -17391.098 -17454.587 -17454.587 245.7101 245.7101 31782.655 31782.655 932.36531 932.36531 98000 -17388.792 -17388.792 -17454.275 -17454.275 253.42754 253.42754 31793.921 31793.921 16.451404 16.451404 Loop time of 22.7557 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.945 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.554 | 22.554 | 22.554 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060131 | 0.060131 | 0.060131 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.56 Other | | 0.01278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516678 ave 516678 max 516678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516678 Ave neighs/atom = 258.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394676272331, Press = -0.169867255515818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17388.792 -17388.792 -17454.275 -17454.275 253.42754 253.42754 31793.921 31793.921 16.451404 16.451404 99000 -17388.23 -17388.23 -17454.621 -17454.621 256.93749 256.93749 31795.666 31795.666 -223.65254 -223.65254 Loop time of 21.8257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.063 hours/ns, 45.818 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.584 | 21.584 | 21.584 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060129 | 0.060129 | 0.060129 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 0.77 Other | | 0.01282 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516648 ave 516648 max 516648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516648 Ave neighs/atom = 258.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.359469233812, Press = -0.58726042152754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17388.23 -17388.23 -17454.621 -17454.621 256.93749 256.93749 31795.666 31795.666 -223.65254 -223.65254 100000 -17389.358 -17389.358 -17452.866 -17452.866 245.78354 245.78354 31759.58 31759.58 3395.1107 3395.1107 Loop time of 18.5608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.655 ns/day, 5.156 hours/ns, 53.877 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041358 | 0.041358 | 0.041358 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12886 | 0.12886 | 0.12886 | 0.0 | 0.69 Other | | 0.01286 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516658 ave 516658 max 516658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516658 Ave neighs/atom = 258.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31793.8322371835 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0