# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855312779545784*${_u_distance} variable latticeconst_converted equal 2.855312779545784*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85531277954578 Lattice spacing in x,y,z = 2.85531 2.85531 2.85531 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5531 28.5531 28.5531) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000287056 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23278.8256346449 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*1*${_u_distance}) variable V0_metal equal 23278.8256346449/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23278.8256346449*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23278.8256346449 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7945.0495 -7945.0495 -8025.9646 -8025.9646 313.15 313.15 23278.826 23278.826 3712.626 3712.626 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31712 287.31712 23397.543 23397.543 466.21528 466.21528 Loop time of 27.0512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.967 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.296 | 26.296 | 26.296 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29389 | 0.29389 | 0.29389 | 0.0 | 1.09 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.34678 | 0.34678 | 0.34678 | 0.0 | 1.28 Other | | 0.114 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7859.9933 -7859.9933 -7934.2335 -7934.2335 287.31712 287.31712 23397.543 23397.543 466.21528 466.21528 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51375 316.51375 23399.565 23399.565 -278.16042 -278.16042 Loop time of 28.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.633 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.496 | 27.496 | 27.496 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095446 | 0.095446 | 0.095446 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.39841 | 0.39841 | 0.39841 | 0.0 | 1.42 Other | | 0.07384 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278434 ave 278434 max 278434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278434 Ave neighs/atom = 139.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7859.6073 -7859.6073 -7941.3916 -7941.3916 316.51375 316.51375 23399.565 23399.565 -278.16042 -278.16042 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.33023 305.33023 23382.84 23382.84 1011.9247 1011.9247 Loop time of 27.6026 on 1 procs for 1000 steps with 2000 atoms Performance: 3.130 ns/day, 7.667 hours/ns, 36.229 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.18 | 27.18 | 27.18 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 1.00 Other | | 0.0352 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277296 ave 277296 max 277296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277296 Ave neighs/atom = 138.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7860.5854 -7860.5854 -7939.48 -7939.48 305.33023 305.33023 23382.84 23382.84 1011.9247 1011.9247 4000 -7859.1183 -7859.1183 -7941.363 -7941.363 318.29514 318.29514 23429.434 23429.434 -1850.1243 -1850.1243 Loop time of 27.4985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.638 hours/ns, 36.366 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.793 | 26.793 | 26.793 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.71 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4558 | 0.4558 | 0.4558 | 0.0 | 1.66 Other | | 0.05349 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7859.1183 -7859.1183 -7941.363 -7941.363 318.29514 318.29514 23429.434 23429.434 -1850.1243 -1850.1243 5000 -7860.9442 -7860.9442 -7941.8614 -7941.8614 313.15777 313.15777 23427.864 23427.864 -1519.2628 -1519.2628 Loop time of 26.9081 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.164 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.333 | 26.333 | 26.333 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22598 | 0.22598 | 0.22598 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27568 | 0.27568 | 0.27568 | 0.0 | 1.02 Other | | 0.07345 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277072 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.537721447106, Press = 999.899979218855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7860.9442 -7860.9442 -7941.8614 -7941.8614 313.15777 313.15777 23427.864 23427.864 -1519.2628 -1519.2628 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58512 312.58512 23387.923 23387.923 823.64369 823.64369 Loop time of 26.7629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.228 ns/day, 7.434 hours/ns, 37.365 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.052 | 26.052 | 26.052 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095847 | 0.095847 | 0.095847 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.54163 | 0.54163 | 0.54163 | 0.0 | 2.02 Other | | 0.07352 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276724 ave 276724 max 276724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276724 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773998216996, Press = 51.6204414624874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.4705 -7858.4705 -7939.2397 -7939.2397 312.58512 312.58512 23387.923 23387.923 823.64369 823.64369 7000 -7859.7951 -7859.7951 -7941.292 -7941.292 315.40149 315.40149 23408.326 23408.326 -28.256613 -28.256613 Loop time of 27.0556 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.515 hours/ns, 36.961 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.667 | 26.667 | 26.667 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096204 | 0.096204 | 0.096204 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27873 | 0.27873 | 0.27873 | 0.0 | 1.03 Other | | 0.01395 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.011947681998, Press = 11.1741684876654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7859.7951 -7859.7951 -7941.292 -7941.292 315.40149 315.40149 23408.326 23408.326 -28.256613 -28.256613 8000 -7865.8525 -7865.8525 -7942.8188 -7942.8188 297.86735 297.86735 23412.624 23412.624 -1194.9723 -1194.9723 Loop time of 25.609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.114 hours/ns, 39.049 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.929 | 24.929 | 24.929 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21583 | 0.21583 | 0.21583 | 0.0 | 0.84 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.53 Other | | 0.07338 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277190 ave 277190 max 277190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277190 Ave neighs/atom = 138.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.258713675447, Press = 25.5020123686299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7865.8525 -7865.8525 -7942.8188 -7942.8188 297.86735 297.86735 23412.624 23412.624 -1194.9723 -1194.9723 9000 -7858.5105 -7858.5105 -7941.5885 -7941.5885 321.52068 321.52068 23417.556 23417.556 -725.53373 -725.53373 Loop time of 24.0003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.600 ns/day, 6.667 hours/ns, 41.666 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.713 | 23.713 | 23.713 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084972 | 0.084972 | 0.084972 | 0.0 | 0.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.66 Other | | 0.04334 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277304 ave 277304 max 277304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277304 Ave neighs/atom = 138.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.169385369213, Press = 21.1468475370178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7858.5105 -7858.5105 -7941.5885 -7941.5885 321.52068 321.52068 23417.556 23417.556 -725.53373 -725.53373 10000 -7863.5815 -7863.5815 -7943.9995 -7943.9995 311.22599 311.22599 23367.046 23367.046 2155.3843 2155.3843 Loop time of 24.5147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.792 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.065 | 24.065 | 24.065 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 0.47 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.29063 | 0.29063 | 0.29063 | 0.0 | 1.19 Other | | 0.04343 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276876 ave 276876 max 276876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276876 Ave neighs/atom = 138.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.111789342483, Press = 21.2287939689618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7863.5815 -7863.5815 -7943.9995 -7943.9995 311.22599 311.22599 23367.046 23367.046 2155.3843 2155.3843 11000 -7859.0856 -7859.0856 -7940.7801 -7940.7801 316.16614 316.16614 23392.666 23392.666 937.43713 937.43713 Loop time of 24.8587 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.227 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.39 | 24.39 | 24.39 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17297 | 0.17297 | 0.17297 | 0.0 | 0.70 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28182 | 0.28182 | 0.28182 | 0.0 | 1.13 Other | | 0.01365 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277612 ave 277612 max 277612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277612 Ave neighs/atom = 138.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.05440127912, Press = -2.8378582402966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7859.0856 -7859.0856 -7940.7801 -7940.7801 316.16614 316.16614 23392.666 23392.666 937.43713 937.43713 12000 -7863.7503 -7863.7503 -7941.0309 -7941.0309 299.08384 299.08384 23435.4 23435.4 -2270.96 -2270.96 Loop time of 27.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.424 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.923 | 26.923 | 26.923 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2909 | 0.2909 | 0.2909 | 0.0 | 1.06 Other | | 0.04434 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277566 ave 277566 max 277566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277566 Ave neighs/atom = 138.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.834682362016, Press = 6.84914426875186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7863.7503 -7863.7503 -7941.0309 -7941.0309 299.08384 299.08384 23435.4 23435.4 -2270.96 -2270.96 13000 -7859.1767 -7859.1767 -7940.1919 -7940.1919 313.53737 313.53737 23415.287 23415.287 -706.62169 -706.62169 Loop time of 27.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.997 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.496 | 26.496 | 26.496 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28871 | 0.28871 | 0.28871 | 0.0 | 1.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2301 | 0.2301 | 0.2301 | 0.0 | 0.85 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276854 ave 276854 max 276854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276854 Ave neighs/atom = 138.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.770535498465, Press = 15.1694437635137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7859.1767 -7859.1767 -7940.1919 -7940.1919 313.53737 313.53737 23415.287 23415.287 -706.62169 -706.62169 14000 -7861.1273 -7861.1273 -7942.6059 -7942.6059 315.33049 315.33049 23394.611 23394.611 213.01929 213.01929 Loop time of 27.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 3.167 ns/day, 7.579 hours/ns, 36.651 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.4 | 26.4 | 26.4 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21653 | 0.21653 | 0.21653 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.53335 | 0.53335 | 0.53335 | 0.0 | 1.95 Other | | 0.1339 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.769971898169, Press = 7.57351848022524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7861.1273 -7861.1273 -7942.6059 -7942.6059 315.33049 315.33049 23394.611 23394.611 213.01929 213.01929 15000 -7858.1971 -7858.1971 -7941.0107 -7941.0107 320.49726 320.49726 23401.651 23401.651 -71.605265 -71.605265 Loop time of 26.3827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.275 ns/day, 7.329 hours/ns, 37.904 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.673 | 25.673 | 25.673 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25567 | 0.25567 | 0.25567 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 1.52 Other | | 0.05369 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277392 ave 277392 max 277392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277392 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.957728481617, Press = 3.49733136783603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7858.1971 -7858.1971 -7941.0107 -7941.0107 320.49726 320.49726 23401.651 23401.651 -71.605265 -71.605265 16000 -7861.5547 -7861.5547 -7941.9474 -7941.9474 311.12778 311.12778 23411.544 23411.544 -676.86755 -676.86755 Loop time of 25.877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.339 ns/day, 7.188 hours/ns, 38.644 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.436 | 25.436 | 25.436 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095849 | 0.095849 | 0.095849 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30146 | 0.30146 | 0.30146 | 0.0 | 1.16 Other | | 0.04373 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277240 ave 277240 max 277240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277240 Ave neighs/atom = 138.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.111951238266, Press = 3.66761459489673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7861.5547 -7861.5547 -7941.9474 -7941.9474 311.12778 311.12778 23411.544 23411.544 -676.86755 -676.86755 17000 -7859.0009 -7859.0009 -7939.9169 -7939.9169 313.15336 313.15336 23387.208 23387.208 1175.2585 1175.2585 Loop time of 24.3819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.773 hours/ns, 41.014 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.83 | 23.83 | 23.83 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.4024 | 0.4024 | 0.4024 | 0.0 | 1.65 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277070 ave 277070 max 277070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277070 Ave neighs/atom = 138.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.058072086981, Press = 10.6381110143176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7859.0009 -7859.0009 -7939.9169 -7939.9169 313.15336 313.15336 23387.208 23387.208 1175.2585 1175.2585 18000 -7861.7403 -7861.7403 -7943.5399 -7943.5399 316.57302 316.57302 23352.891 23352.891 3425.134 3425.134 Loop time of 24.2396 on 1 procs for 1000 steps with 2000 atoms Performance: 3.564 ns/day, 6.733 hours/ns, 41.255 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31075 | 0.31075 | 0.31075 | 0.0 | 1.28 Other | | 0.1641 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277654 ave 277654 max 277654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277654 Ave neighs/atom = 138.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.127801459605, Press = 1.53623612415498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7861.7403 -7861.7403 -7943.5399 -7943.5399 316.57302 316.57302 23352.891 23352.891 3425.134 3425.134 19000 -7858.7187 -7858.7187 -7941.119 -7941.119 318.89782 318.89782 23418.387 23418.387 -1161.0799 -1161.0799 Loop time of 27.1673 on 1 procs for 1000 steps with 2000 atoms Performance: 3.180 ns/day, 7.546 hours/ns, 36.809 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.595 | 26.595 | 26.595 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2906 | 0.2906 | 0.2906 | 0.0 | 1.07 Other | | 0.1463 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277630 ave 277630 max 277630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277630 Ave neighs/atom = 138.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.055025591995, Press = -0.340701381479838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7858.7187 -7858.7187 -7941.119 -7941.119 318.89782 318.89782 23418.387 23418.387 -1161.0799 -1161.0799 20000 -7859.2611 -7859.2611 -7939.6609 -7939.6609 311.15548 311.15548 23420.568 23420.568 -1007.9236 -1007.9236 Loop time of 26.9223 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.144 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.377 | 26.377 | 26.377 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21914 | 0.21914 | 0.21914 | 0.0 | 0.81 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31231 | 0.31231 | 0.31231 | 0.0 | 1.16 Other | | 0.01351 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277344 ave 277344 max 277344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277344 Ave neighs/atom = 138.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.046857125469, Press = 5.47198640864258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7859.2611 -7859.2611 -7939.6609 -7939.6609 311.15548 311.15548 23420.568 23420.568 -1007.9236 -1007.9236 21000 -7862.1467 -7862.1467 -7943.1925 -7943.1925 313.65571 313.65571 23374.076 23374.076 1816.3832 1816.3832 Loop time of 25.3085 on 1 procs for 1000 steps with 2000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.512 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.638 | 24.638 | 24.638 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24604 | 0.24604 | 0.24604 | 0.0 | 0.97 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33084 | 0.33084 | 0.33084 | 0.0 | 1.31 Other | | 0.09332 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277020 ave 277020 max 277020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277020 Ave neighs/atom = 138.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.997180382591, Press = 4.26295938153468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7862.1467 -7862.1467 -7943.1925 -7943.1925 313.65571 313.65571 23374.076 23374.076 1816.3832 1816.3832 22000 -7859.2258 -7859.2258 -7939.4302 -7939.4302 310.39931 310.39931 23403.166 23403.166 115.33056 115.33056 Loop time of 24.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 3.559 ns/day, 6.743 hours/ns, 41.193 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.609 | 23.609 | 23.609 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20297 | 0.20297 | 0.20297 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4495 | 0.4495 | 0.4495 | 0.0 | 1.85 Other | | 0.0143 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277660 ave 277660 max 277660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277660 Ave neighs/atom = 138.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.030356730159, Press = -0.279760419001448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7859.2258 -7859.2258 -7939.4302 -7939.4302 310.39931 310.39931 23403.166 23403.166 115.33056 115.33056 23000 -7863.3815 -7863.3815 -7943.1917 -7943.1917 308.87395 308.87395 23430.551 23430.551 -2212.7702 -2212.7702 Loop time of 24.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.473 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065715 | 0.065715 | 0.065715 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35081 | 0.35081 | 0.35081 | 0.0 | 1.45 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.929012917645, Press = 1.67301056181869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7863.3815 -7863.3815 -7943.1917 -7943.1917 308.87395 308.87395 23430.551 23430.551 -2212.7702 -2212.7702 24000 -7859.3268 -7859.3268 -7939.9469 -7939.9469 312.00816 312.00816 23409.032 23409.032 -294.06466 -294.06466 Loop time of 22.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.821 ns/day, 6.282 hours/ns, 44.221 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12941 | 0.12941 | 0.12941 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.44501 | 0.44501 | 0.44501 | 0.0 | 1.97 Other | | 0.01454 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276724 ave 276724 max 276724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276724 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.934504176167, Press = 5.44930912987316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7859.3268 -7859.3268 -7939.9469 -7939.9469 312.00816 312.00816 23409.032 23409.032 -294.06466 -294.06466 25000 -7864.8939 -7864.8939 -7942.9525 -7942.9525 302.09451 302.09451 23377.574 23377.574 1454.8418 1454.8418 Loop time of 23.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.111 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.648 | 22.648 | 22.648 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33136 | 0.33136 | 0.33136 | 0.0 | 1.43 Other | | 0.07358 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277472 ave 277472 max 277472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277472 Ave neighs/atom = 138.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.872746910282, Press = 2.58170668747453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7864.8939 -7864.8939 -7942.9525 -7942.9525 302.09451 302.09451 23377.574 23377.574 1454.8418 1454.8418 26000 -7858.9645 -7858.9645 -7939.1076 -7939.1076 310.16238 310.16238 23429.945 23429.945 -1579.4411 -1579.4411 Loop time of 21.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.552 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.942 | 20.942 | 20.942 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095252 | 0.095252 | 0.095252 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.43077 | 0.43077 | 0.43077 | 0.0 | 2.01 Other | | 0.01322 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277646 ave 277646 max 277646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277646 Ave neighs/atom = 138.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.837772032419, Press = -3.02012780165594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7858.9645 -7858.9645 -7939.1076 -7939.1076 310.16238 310.16238 23429.945 23429.945 -1579.4411 -1579.4411 27000 -7860.3647 -7860.3647 -7939.8214 -7939.8214 307.50559 307.50559 23468.867 23468.867 -4139.5983 -4139.5983 Loop time of 21.5523 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.399 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.992 | 20.992 | 20.992 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13467 | 0.13467 | 0.13467 | 0.0 | 0.62 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36147 | 0.36147 | 0.36147 | 0.0 | 1.68 Other | | 0.0637 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277222 ave 277222 max 277222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277222 Ave neighs/atom = 138.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.934635391946, Press = 6.28158192677324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7860.3647 -7860.3647 -7939.8214 -7939.8214 307.50559 307.50559 23468.867 23468.867 -4139.5983 -4139.5983 28000 -7862.7509 -7862.7509 -7942.9105 -7942.9105 310.22597 310.22597 23405.777 23405.777 -454.32664 -454.32664 Loop time of 21.276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.061 ns/day, 5.910 hours/ns, 47.001 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.726 | 20.726 | 20.726 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095914 | 0.095914 | 0.095914 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.43965 | 0.43965 | 0.43965 | 0.0 | 2.07 Other | | 0.01391 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276624 ave 276624 max 276624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276624 Ave neighs/atom = 138.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.867542438573, Press = 6.42492290883015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7862.7509 -7862.7509 -7942.9105 -7942.9105 310.22597 310.22597 23405.777 23405.777 -454.32664 -454.32664 29000 -7857.4456 -7857.4456 -7937.7294 -7937.7294 310.70655 310.70655 23397.121 23397.121 974.75756 974.75756 Loop time of 22.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.841 ns/day, 6.248 hours/ns, 44.459 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082394 | 0.082394 | 0.082394 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45089 | 0.45089 | 0.45089 | 0.0 | 2.00 Other | | 0.1291 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277072 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.914160693806, Press = 3.88989821921395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7857.4456 -7857.4456 -7937.7294 -7937.7294 310.70655 310.70655 23397.121 23397.121 974.75756 974.75756 30000 -7861.9274 -7861.9274 -7941.4611 -7941.4611 307.8036 307.8036 23395.829 23395.829 383.45247 383.45247 Loop time of 21.0786 on 1 procs for 1000 steps with 2000 atoms Performance: 4.099 ns/day, 5.855 hours/ns, 47.441 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 20.648 | 20.648 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23619 | 0.23619 | 0.23619 | 0.0 | 1.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.181 | 0.181 | 0.181 | 0.0 | 0.86 Other | | 0.01324 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277542 ave 277542 max 277542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277542 Ave neighs/atom = 138.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.064215201851, Press = 2.13295431608953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7861.9274 -7861.9274 -7941.4611 -7941.4611 307.8036 307.8036 23395.829 23395.829 383.45247 383.45247 31000 -7857.5483 -7857.5483 -7939.9306 -7939.9306 318.82778 318.82778 23436.339 23436.339 -2188.3021 -2188.3021 Loop time of 20.2582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.265 ns/day, 5.627 hours/ns, 49.363 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.919 | 19.919 | 19.919 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21048 | 0.21048 | 0.21048 | 0.0 | 1.04 Other | | 0.02327 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277334 ave 277334 max 277334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277334 Ave neighs/atom = 138.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.128236789778, Press = 2.93421989057038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7857.5483 -7857.5483 -7939.9306 -7939.9306 318.82778 318.82778 23436.339 23436.339 -2188.3021 -2188.3021 32000 -7861.6086 -7861.6086 -7940.4818 -7940.4818 305.24777 305.24777 23381.782 23381.782 1443.2741 1443.2741 Loop time of 20.4613 on 1 procs for 1000 steps with 2000 atoms Performance: 4.223 ns/day, 5.684 hours/ns, 48.873 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.001 | 20.001 | 20.001 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.62 Other | | 0.01328 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276952 ave 276952 max 276952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276952 Ave neighs/atom = 138.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.272539939286, Press = 7.31106533618095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7861.6086 -7861.6086 -7940.4818 -7940.4818 305.24777 305.24777 23381.782 23381.782 1443.2741 1443.2741 33000 -7858.1993 -7858.1993 -7939.8599 -7939.8599 316.03488 316.03488 23368.376 23368.376 2846.7561 2846.7561 Loop time of 21.0929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.096 ns/day, 5.859 hours/ns, 47.409 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.614 | 20.614 | 20.614 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2899 | 0.2899 | 0.2899 | 0.0 | 1.37 Other | | 0.0332 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277626 ave 277626 max 277626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277626 Ave neighs/atom = 138.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.337438714311, Press = 2.62892394720276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7858.1993 -7858.1993 -7939.8599 -7939.8599 316.03488 316.03488 23368.376 23368.376 2846.7561 2846.7561 34000 -7860.1234 -7860.1234 -7940.3843 -7940.3843 310.61787 310.61787 23409.971 23409.971 -182.1044 -182.1044 Loop time of 20.3685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.242 ns/day, 5.658 hours/ns, 49.095 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17524 | 0.17524 | 0.17524 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32075 | 0.32075 | 0.32075 | 0.0 | 1.57 Other | | 0.1337 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277746 ave 277746 max 277746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277746 Ave neighs/atom = 138.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.352121983868, Press = 1.54462862787291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7860.1234 -7860.1234 -7940.3843 -7940.3843 310.61787 310.61787 23409.971 23409.971 -182.1044 -182.1044 35000 -7860.0044 -7860.0044 -7942.2753 -7942.2753 318.39692 318.39692 23415.051 23415.051 -821.55751 -821.55751 Loop time of 19.5523 on 1 procs for 1000 steps with 2000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.145 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.131 | 19.131 | 19.131 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.29179 | 0.29179 | 0.29179 | 0.0 | 1.49 Other | | 0.01379 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277252 ave 277252 max 277252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277252 Ave neighs/atom = 138.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.376815381393, Press = 2.56529041323575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7860.0044 -7860.0044 -7942.2753 -7942.2753 318.39692 318.39692 23415.051 23415.051 -821.55751 -821.55751 36000 -7855.8244 -7855.8244 -7938.6407 -7938.6407 320.50766 320.50766 23385.415 23385.415 1695.7233 1695.7233 Loop time of 19.5882 on 1 procs for 1000 steps with 2000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.051 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.148 | 19.148 | 19.148 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27028 | 0.27028 | 0.27028 | 0.0 | 1.38 Other | | 0.04339 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.429187552898, Press = 2.63614226610271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7855.8244 -7855.8244 -7938.6407 -7938.6407 320.50766 320.50766 23385.415 23385.415 1695.7233 1695.7233 37000 -7862.1789 -7862.1789 -7942.4173 -7942.4173 310.53076 310.53076 23371.151 23371.151 2237.8764 2237.8764 Loop time of 19.2116 on 1 procs for 1000 steps with 2000 atoms Performance: 4.497 ns/day, 5.337 hours/ns, 52.052 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37151 | 0.37151 | 0.37151 | 0.0 | 1.93 Other | | 0.05377 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277514 ave 277514 max 277514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277514 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.497064329476, Press = -0.32036415364154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7862.1789 -7862.1789 -7942.4173 -7942.4173 310.53076 310.53076 23371.151 23371.151 2237.8764 2237.8764 38000 -7859.8405 -7859.8405 -7942.8001 -7942.8001 321.06212 321.06212 23443.851 23443.851 -2889.1876 -2889.1876 Loop time of 19.0149 on 1 procs for 1000 steps with 2000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.590 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095376 | 0.095376 | 0.095376 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2105 | 0.2105 | 0.2105 | 0.0 | 1.11 Other | | 0.01372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.465242526314, Press = 0.908968981559626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7859.8405 -7859.8405 -7942.8001 -7942.8001 321.06212 321.06212 23443.851 23443.851 -2889.1876 -2889.1876 39000 -7860.2326 -7860.2326 -7941.9327 -7941.9327 316.18763 316.18763 23398.516 23398.516 242.39146 242.39146 Loop time of 19.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 4.544 ns/day, 5.282 hours/ns, 52.593 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.535 | 18.535 | 18.535 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095554 | 0.095554 | 0.095554 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34985 | 0.34985 | 0.34985 | 0.0 | 1.84 Other | | 0.03372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276662 ave 276662 max 276662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276662 Ave neighs/atom = 138.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.467849415157, Press = 2.57344939194131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7860.2326 -7860.2326 -7941.9327 -7941.9327 316.18763 316.18763 23398.516 23398.516 242.39146 242.39146 40000 -7858.9157 -7858.9157 -7938.9965 -7938.9965 309.92099 309.92099 23396.82 23396.82 893.17633 893.17633 Loop time of 19.166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.176 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095325 | 0.095325 | 0.095325 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27358 | 0.27358 | 0.27358 | 0.0 | 1.43 Other | | 0.05347 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277360 ave 277360 max 277360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277360 Ave neighs/atom = 138.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.493894476493, Press = 1.79535330463856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7858.9157 -7858.9157 -7938.9965 -7938.9965 309.92099 309.92099 23396.82 23396.82 893.17633 893.17633 41000 -7860.5366 -7860.5366 -7941.0492 -7941.0492 311.59233 311.59233 23403.479 23403.479 -2.1502093 -2.1502093 Loop time of 21.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.965 hours/ns, 46.565 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.864 | 20.864 | 20.864 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45162 | 0.45162 | 0.45162 | 0.0 | 2.10 Other | | 0.03362 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277232 ave 277232 max 277232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277232 Ave neighs/atom = 138.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.581649192122, Press = 0.999722571491396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7860.5366 -7860.5366 -7941.0492 -7941.0492 311.59233 311.59233 23403.479 23403.479 -2.1502093 -2.1502093 42000 -7861.0328 -7861.0328 -7940.7116 -7940.7116 308.36484 308.36484 23423.385 23423.385 -1062.3717 -1062.3717 Loop time of 21.2472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.902 hours/ns, 47.065 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17593 | 0.17593 | 0.17593 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.46247 | 0.46247 | 0.46247 | 0.0 | 2.18 Other | | 0.07346 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.613648285812, Press = 1.14921032986219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7861.0328 -7861.0328 -7940.7116 -7940.7116 308.36484 308.36484 23423.385 23423.385 -1062.3717 -1062.3717 43000 -7859.9203 -7859.9203 -7940.6045 -7940.6045 312.25626 312.25626 23421.462 23421.462 -1500.0582 -1500.0582 Loop time of 20.2014 on 1 procs for 1000 steps with 2000 atoms Performance: 4.277 ns/day, 5.611 hours/ns, 49.502 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.711 | 19.711 | 19.711 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075187 | 0.075187 | 0.075187 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.35122 | 0.35122 | 0.35122 | 0.0 | 1.74 Other | | 0.06363 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277226 ave 277226 max 277226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277226 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.633102982441, Press = 4.24089830189652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7859.9203 -7859.9203 -7940.6045 -7940.6045 312.25626 312.25626 23421.462 23421.462 -1500.0582 -1500.0582 44000 -7858.8255 -7858.8255 -7939.1916 -7939.1916 311.02507 311.02507 23367.565 23367.565 2572.2349 2572.2349 Loop time of 19.7791 on 1 procs for 1000 steps with 2000 atoms Performance: 4.368 ns/day, 5.494 hours/ns, 50.558 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.374 | 19.374 | 19.374 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080121 | 0.080121 | 0.080121 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27073 | 0.27073 | 0.27073 | 0.0 | 1.37 Other | | 0.05402 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277204 ave 277204 max 277204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277204 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572293410391, Press = 2.85629187652091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7858.8255 -7858.8255 -7939.1916 -7939.1916 311.02507 311.02507 23367.565 23367.565 2572.2349 2572.2349 45000 -7861.4627 -7861.4627 -7940.4609 -7940.4609 305.73102 305.73102 23388.767 23388.767 936.49737 936.49737 Loop time of 19.722 on 1 procs for 1000 steps with 2000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.705 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085146 | 0.085146 | 0.085146 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20025 | 0.20025 | 0.20025 | 0.0 | 1.02 Other | | 0.04334 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277908 ave 277908 max 277908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277908 Ave neighs/atom = 138.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.62919622047, Press = 0.932559429211146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7861.4627 -7861.4627 -7940.4609 -7940.4609 305.73102 305.73102 23388.767 23388.767 936.49737 936.49737 46000 -7855.7572 -7855.7572 -7939.0261 -7939.0261 322.25908 322.25908 23431.548 23431.548 -1629.9056 -1629.9056 Loop time of 19.7831 on 1 procs for 1000 steps with 2000 atoms Performance: 4.367 ns/day, 5.495 hours/ns, 50.548 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.252 | 19.252 | 19.252 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10632 | 0.10632 | 0.10632 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35095 | 0.35095 | 0.35095 | 0.0 | 1.77 Other | | 0.07348 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277564 ave 277564 max 277564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277564 Ave neighs/atom = 138.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694451553146, Press = 1.06249317769667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7855.7572 -7855.7572 -7939.0261 -7939.0261 322.25908 322.25908 23431.548 23431.548 -1629.9056 -1629.9056 47000 -7858.6406 -7858.6406 -7941.2934 -7941.2934 319.87514 319.87514 23410.296 23410.296 -708.78061 -708.78061 Loop time of 19.5166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.238 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.063 | 19.063 | 19.063 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.80 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25487 | 0.25487 | 0.25487 | 0.0 | 1.31 Other | | 0.04352 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277266 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.725131951697, Press = 2.38246375272265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7858.6406 -7858.6406 -7941.2934 -7941.2934 319.87514 319.87514 23410.296 23410.296 -708.78061 -708.78061 48000 -7862.1742 -7862.1742 -7942.8644 -7942.8644 312.2795 312.2795 23372.447 23372.447 1920.6787 1920.6787 Loop time of 21.7734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.968 ns/day, 6.048 hours/ns, 45.928 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.344 | 21.344 | 21.344 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11554 | 0.11554 | 0.11554 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30049 | 0.30049 | 0.30049 | 0.0 | 1.38 Other | | 0.01355 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277100 ave 277100 max 277100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277100 Ave neighs/atom = 138.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.723218420493, Press = 0.595118019970438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7862.1742 -7862.1742 -7942.8644 -7942.8644 312.2795 312.2795 23372.447 23372.447 1920.6787 1920.6787 49000 -7859.5407 -7859.5407 -7940.6978 -7940.6978 314.08639 314.08639 23426.968 23426.968 -1645.3663 -1645.3663 Loop time of 23.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.865 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.202 | 23.202 | 23.202 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.50216 | 0.50216 | 0.50216 | 0.0 | 2.10 Other | | 0.06663 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277586 ave 277586 max 277586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277586 Ave neighs/atom = 138.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.663071892434, Press = -0.215232671804579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7859.5407 -7859.5407 -7940.6978 -7940.6978 314.08639 314.08639 23426.968 23426.968 -1645.3663 -1645.3663 50000 -7862.7825 -7862.7825 -7942.1109 -7942.1109 307.00916 307.00916 23429.147 23429.147 -1751.2736 -1751.2736 Loop time of 22.9086 on 1 procs for 1000 steps with 2000 atoms Performance: 3.772 ns/day, 6.364 hours/ns, 43.652 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076056 | 0.076056 | 0.076056 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23324 | 0.23324 | 0.23324 | 0.0 | 1.02 Other | | 0.01388 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.654564364236, Press = 2.20610065418216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7862.7825 -7862.7825 -7942.1109 -7942.1109 307.00916 307.00916 23429.147 23429.147 -1751.2736 -1751.2736 51000 -7857.4715 -7857.4715 -7939.8895 -7939.8895 318.96604 318.96604 23386.259 23386.259 1347.6777 1347.6777 Loop time of 22.2485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.947 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.806 | 21.806 | 21.806 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27282 | 0.27282 | 0.27282 | 0.0 | 1.23 Other | | 0.01385 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276756 ave 276756 max 276756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276756 Ave neighs/atom = 138.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.655745110673, Press = 2.3294849759639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7857.4715 -7857.4715 -7939.8895 -7939.8895 318.96604 318.96604 23386.259 23386.259 1347.6777 1347.6777 52000 -7862.3599 -7862.3599 -7940.0659 -7940.0659 300.72995 300.72995 23389.445 23389.445 975.63718 975.63718 Loop time of 23.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 3.719 ns/day, 6.454 hours/ns, 43.042 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.664 | 22.664 | 22.664 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087331 | 0.087331 | 0.087331 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43526 | 0.43526 | 0.43526 | 0.0 | 1.87 Other | | 0.04642 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277438 ave 277438 max 277438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277438 Ave neighs/atom = 138.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671707745495, Press = 1.17611563267813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7862.3599 -7862.3599 -7940.0659 -7940.0659 300.72995 300.72995 23389.445 23389.445 975.63718 975.63718 53000 -7854.4437 -7854.4437 -7938.0958 -7938.0958 323.74231 323.74231 23412.747 23412.747 -64.887035 -64.887035 Loop time of 21.8461 on 1 procs for 1000 steps with 2000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.775 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.415 | 21.415 | 21.415 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21081 | 0.21081 | 0.21081 | 0.0 | 0.96 Other | | 0.05501 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277358 ave 277358 max 277358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277358 Ave neighs/atom = 138.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712340483579, Press = 0.895438050096209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7854.4437 -7854.4437 -7938.0958 -7938.0958 323.74231 323.74231 23412.747 23412.747 -64.887035 -64.887035 54000 -7861.934 -7861.934 -7942.3764 -7942.3764 311.32066 311.32066 23410.763 23410.763 -535.23369 -535.23369 Loop time of 21.9028 on 1 procs for 1000 steps with 2000 atoms Performance: 3.945 ns/day, 6.084 hours/ns, 45.656 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.448 | 21.448 | 21.448 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29579 | 0.29579 | 0.29579 | 0.0 | 1.35 Other | | 0.03342 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277672 ave 277672 max 277672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277672 Ave neighs/atom = 138.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.753863485807, Press = 1.3465728095139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7861.934 -7861.934 -7942.3764 -7942.3764 311.32066 311.32066 23410.763 23410.763 -535.23369 -535.23369 55000 -7858.8369 -7858.8369 -7939.4134 -7939.4134 311.83928 311.83928 23417.874 23417.874 -728.97782 -728.97782 Loop time of 22.3896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.859 ns/day, 6.219 hours/ns, 44.664 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.93 | 21.93 | 21.93 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16574 | 0.16574 | 0.16574 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23027 | 0.23027 | 0.23027 | 0.0 | 1.03 Other | | 0.06346 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277038 ave 277038 max 277038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277038 Ave neighs/atom = 138.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774485356076, Press = 1.15507528970841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7858.8369 -7858.8369 -7939.4134 -7939.4134 311.83928 311.83928 23417.874 23417.874 -728.97782 -728.97782 56000 -7860.3489 -7860.3489 -7941.9223 -7941.9223 315.69776 315.69776 23411.51 23411.51 -510.15496 -510.15496 Loop time of 20.7928 on 1 procs for 1000 steps with 2000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.094 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.214 | 20.214 | 20.214 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26489 | 0.26489 | 0.26489 | 0.0 | 1.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28042 | 0.28042 | 0.28042 | 0.0 | 1.35 Other | | 0.03346 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801571033704, Press = 2.17300166795775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7860.3489 -7860.3489 -7941.9223 -7941.9223 315.69776 315.69776 23411.51 23411.51 -510.15496 -510.15496 57000 -7864.718 -7864.718 -7943.7601 -7943.7601 305.9012 305.9012 23355.195 23355.195 2983.8124 2983.8124 Loop time of 20.6691 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.741 hours/ns, 48.381 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.195 | 20.195 | 20.195 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10089 | 0.10089 | 0.10089 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.33969 | 0.33969 | 0.33969 | 0.0 | 1.64 Other | | 0.03365 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277178 ave 277178 max 277178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277178 Ave neighs/atom = 138.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813078577727, Press = 1.13373080819127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7864.718 -7864.718 -7943.7601 -7943.7601 305.9012 305.9012 23355.195 23355.195 2983.8124 2983.8124 58000 -7859.2847 -7859.2847 -7942.0498 -7942.0498 320.30935 320.30935 23403.963 23403.963 23.037772 23.037772 Loop time of 19.7363 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.482 hours/ns, 50.668 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 0.54 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.19068 | 0.19068 | 0.19068 | 0.0 | 0.97 Other | | 0.03373 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277732 ave 277732 max 277732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277732 Ave neighs/atom = 138.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775607435628, Press = -0.584371262422315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7859.2847 -7859.2847 -7942.0498 -7942.0498 320.30935 320.30935 23403.963 23403.963 23.037772 23.037772 59000 -7865.0933 -7865.0933 -7943.3267 -7943.3267 302.77131 302.77131 23437.935 23437.935 -3117.2874 -3117.2874 Loop time of 19.7919 on 1 procs for 1000 steps with 2000 atoms Performance: 4.365 ns/day, 5.498 hours/ns, 50.526 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.341 | 19.341 | 19.341 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27106 | 0.27106 | 0.27106 | 0.0 | 1.37 Other | | 0.05388 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277146 ave 277146 max 277146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277146 Ave neighs/atom = 138.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.74092359943, Press = 0.983098765409375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7865.0933 -7865.0933 -7943.3267 -7943.3267 302.77131 302.77131 23437.935 23437.935 -3117.2874 -3117.2874 60000 -7859.0947 -7859.0947 -7940.9078 -7940.9078 316.62487 316.62487 23400.769 23400.769 320.79731 320.79731 Loop time of 19.4267 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.396 hours/ns, 51.476 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085097 | 0.085097 | 0.085097 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2908 | 0.2908 | 0.2908 | 0.0 | 1.50 Other | | 0.05373 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276776 ave 276776 max 276776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276776 Ave neighs/atom = 138.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.727979322118, Press = 1.83747932859571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7859.0947 -7859.0947 -7940.9078 -7940.9078 316.62487 316.62487 23400.769 23400.769 320.79731 320.79731 61000 -7854.7902 -7854.7902 -7938.2442 -7938.2442 322.97585 322.97585 23384.256 23384.256 1785.5841 1785.5841 Loop time of 19.6535 on 1 procs for 1000 steps with 2000 atoms Performance: 4.396 ns/day, 5.459 hours/ns, 50.882 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.191 | 19.191 | 19.191 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13612 | 0.13612 | 0.13612 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31247 | 0.31247 | 0.31247 | 0.0 | 1.59 Other | | 0.01372 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277508 ave 277508 max 277508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277508 Ave neighs/atom = 138.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746849038305, Press = 1.13300477826354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7854.7902 -7854.7902 -7938.2442 -7938.2442 322.97585 322.97585 23384.256 23384.256 1785.5841 1785.5841 62000 -7861.4517 -7861.4517 -7943.3402 -7943.3402 316.9172 316.9172 23404.694 23404.694 -553.7307 -553.7307 Loop time of 19.2743 on 1 procs for 1000 steps with 2000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.882 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32156 | 0.32156 | 0.32156 | 0.0 | 1.67 Other | | 0.07382 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277636 ave 277636 max 277636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277636 Ave neighs/atom = 138.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792349268615, Press = -0.313689404469657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7861.4517 -7861.4517 -7943.3402 -7943.3402 316.9172 316.9172 23404.694 23404.694 -553.7307 -553.7307 63000 -7859.1047 -7859.1047 -7940.9194 -7940.9194 316.63117 316.63117 23425.281 23425.281 -1618.6307 -1618.6307 Loop time of 18.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 4.638 ns/day, 5.175 hours/ns, 53.678 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.177 | 18.177 | 18.177 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11617 | 0.11617 | 0.11617 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30248 | 0.30248 | 0.30248 | 0.0 | 1.62 Other | | 0.03346 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277196 ave 277196 max 277196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277196 Ave neighs/atom = 138.598 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830161120108, Press = 0.951916152272669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7859.1047 -7859.1047 -7940.9194 -7940.9194 316.63117 316.63117 23425.281 23425.281 -1618.6307 -1618.6307 64000 -7860.2722 -7860.2722 -7941.0647 -7941.0647 312.67539 312.67539 23397.761 23397.761 401.23191 401.23191 Loop time of 17.6041 on 1 procs for 1000 steps with 2000 atoms Performance: 4.908 ns/day, 4.890 hours/ns, 56.805 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.132 | 17.132 | 17.132 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096222 | 0.096222 | 0.096222 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34126 | 0.34126 | 0.34126 | 0.0 | 1.94 Other | | 0.03413 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277138 ave 277138 max 277138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277138 Ave neighs/atom = 138.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882971406063, Press = 1.61609317498279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7860.2722 -7860.2722 -7941.0647 -7941.0647 312.67539 312.67539 23397.761 23397.761 401.23191 401.23191 65000 -7856.7858 -7856.7858 -7939.3421 -7939.3421 319.5013 319.5013 23377.675 23377.675 2272.5766 2272.5766 Loop time of 16.7303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.164 ns/day, 4.647 hours/ns, 59.772 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075864 | 0.075864 | 0.075864 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 1.05 Other | | 0.05381 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277478 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899555731232, Press = -0.0263886553699908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7856.7858 -7856.7858 -7939.3421 -7939.3421 319.5013 319.5013 23377.675 23377.675 2272.5766 2272.5766 66000 -7860.4502 -7860.4502 -7943.6738 -7943.6738 322.08386 322.08386 23441.035 23441.035 -2676.6377 -2676.6377 Loop time of 18.354 on 1 procs for 1000 steps with 2000 atoms Performance: 4.707 ns/day, 5.098 hours/ns, 54.484 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.014 | 18.014 | 18.014 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.85 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.82 Other | | 0.03377 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277692 ave 277692 max 277692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277692 Ave neighs/atom = 138.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877994804954, Press = -0.523072034770062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7860.4502 -7860.4502 -7943.6738 -7943.6738 322.08386 322.08386 23441.035 23441.035 -2676.6377 -2676.6377 67000 -7861.8274 -7861.8274 -7940.5957 -7940.5957 304.84115 304.84115 23432.198 23432.198 -2006.3475 -2006.3475 Loop time of 17.237 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.788 hours/ns, 58.015 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09511 | 0.09511 | 0.09511 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.93 Other | | 0.01361 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276616 ave 276616 max 276616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276616 Ave neighs/atom = 138.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860890674724, Press = 1.3949334212398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7861.8274 -7861.8274 -7940.5957 -7940.5957 304.84115 304.84115 23432.198 23432.198 -2006.3475 -2006.3475 68000 -7858.4396 -7858.4396 -7939.6866 -7939.6866 314.43454 314.43454 23395.814 23395.814 737.79997 737.79997 Loop time of 15.3422 on 1 procs for 1000 steps with 2000 atoms Performance: 5.632 ns/day, 4.262 hours/ns, 65.180 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.873 | 14.873 | 14.873 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18128 | 0.18128 | 0.18128 | 0.0 | 1.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21983 | 0.21983 | 0.21983 | 0.0 | 1.43 Other | | 0.06847 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276934 ave 276934 max 276934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276934 Ave neighs/atom = 138.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82357860094, Press = 1.63562588653131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7858.4396 -7858.4396 -7939.6866 -7939.6866 314.43454 314.43454 23395.814 23395.814 737.79997 737.79997 69000 -7862.6477 -7862.6477 -7941.0876 -7941.0876 303.57053 303.57053 23391.774 23391.774 963.4575 963.4575 Loop time of 16.4162 on 1 procs for 1000 steps with 2000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.916 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.036 | 16.036 | 16.036 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25063 | 0.25063 | 0.25063 | 0.0 | 1.53 Other | | 0.01345 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277620 ave 277620 max 277620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277620 Ave neighs/atom = 138.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805897245953, Press = 0.656017569566665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7862.6477 -7862.6477 -7941.0876 -7941.0876 303.57053 303.57053 23391.774 23391.774 963.4575 963.4575 70000 -7860.7958 -7860.7958 -7940.5366 -7940.5366 308.60515 308.60515 23421.663 23421.663 -985.04379 -985.04379 Loop time of 16.584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.210 ns/day, 4.607 hours/ns, 60.299 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.171 | 16.171 | 16.171 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.94 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 1.35 Other | | 0.0337 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277356 ave 277356 max 277356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277356 Ave neighs/atom = 138.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832710132024, Press = 0.789059611271674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7860.7958 -7860.7958 -7940.5366 -7940.5366 308.60515 308.60515 23421.663 23421.663 -985.04379 -985.04379 71000 -7860.4692 -7860.4692 -7942.9451 -7942.9451 319.19045 319.19045 23398.829 23398.829 276.63035 276.63035 Loop time of 16.304 on 1 procs for 1000 steps with 2000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.335 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.826 | 15.826 | 15.826 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19806 | 0.19806 | 0.19806 | 0.0 | 1.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21584 | 0.21584 | 0.21584 | 0.0 | 1.32 Other | | 0.06399 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276948 ave 276948 max 276948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276948 Ave neighs/atom = 138.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864994672702, Press = 1.44217908963701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7860.4692 -7860.4692 -7942.9451 -7942.9451 319.19045 319.19045 23398.829 23398.829 276.63035 276.63035 72000 -7859.4087 -7859.4087 -7940.3221 -7940.3221 313.14331 313.14331 23378.04 23378.04 1977.4756 1977.4756 Loop time of 15.7222 on 1 procs for 1000 steps with 2000 atoms Performance: 5.495 ns/day, 4.367 hours/ns, 63.604 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095686 | 0.095686 | 0.095686 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21209 | 0.21209 | 0.21209 | 0.0 | 1.35 Other | | 0.03395 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277216 ave 277216 max 277216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277216 Ave neighs/atom = 138.608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905859726392, Press = 0.663435133930459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7859.4087 -7859.4087 -7940.3221 -7940.3221 313.14331 313.14331 23378.04 23378.04 1977.4756 1977.4756 73000 -7860.7258 -7860.7258 -7943.0464 -7943.0464 318.58912 318.58912 23419.945 23419.945 -1137.8235 -1137.8235 Loop time of 15.1716 on 1 procs for 1000 steps with 2000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.913 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.882 | 14.882 | 14.882 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04404 | 0.04404 | 0.04404 | 0.0 | 0.29 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.23224 | 0.23224 | 0.23224 | 0.0 | 1.53 Other | | 0.01364 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277676 ave 277676 max 277676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277676 Ave neighs/atom = 138.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912306662955, Press = -0.442997974650562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7860.7258 -7860.7258 -7943.0464 -7943.0464 318.58912 318.58912 23419.945 23419.945 -1137.8235 -1137.8235 74000 -7857.9918 -7857.9918 -7937.5985 -7937.5985 308.08617 308.08617 23449.229 23449.229 -2513.0631 -2513.0631 Loop time of 14.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 5.914 ns/day, 4.058 hours/ns, 68.454 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074827 | 0.074827 | 0.074827 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.89 Other | | 0.03332 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276960 ave 276960 max 276960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276960 Ave neighs/atom = 138.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960779411449, Press = 1.00829809298007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7857.9918 -7857.9918 -7937.5985 -7937.5985 308.08617 308.08617 23449.229 23449.229 -2513.0631 -2513.0631 75000 -7859.6087 -7859.6087 -7941.7239 -7941.7239 317.79427 317.79427 23401.673 23401.673 133.05517 133.05517 Loop time of 14.5679 on 1 procs for 1000 steps with 2000 atoms Performance: 5.931 ns/day, 4.047 hours/ns, 68.644 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.228 | 14.228 | 14.228 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21054 | 0.21054 | 0.21054 | 0.0 | 1.45 Other | | 0.01344 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276930 ave 276930 max 276930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276930 Ave neighs/atom = 138.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966062944009, Press = 1.62557125641205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7859.6087 -7859.6087 -7941.7239 -7941.7239 317.79427 317.79427 23401.673 23401.673 133.05517 133.05517 76000 -7858.1001 -7858.1001 -7939.824 -7939.824 316.27993 316.27993 23389.079 23389.079 1049.2181 1049.2181 Loop time of 14.6424 on 1 procs for 1000 steps with 2000 atoms Performance: 5.901 ns/day, 4.067 hours/ns, 68.295 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035963 | 0.035963 | 0.035963 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.78 Other | | 0.0139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277266 ave 277266 max 277266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277266 Ave neighs/atom = 138.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.002952444106, Press = 0.702544316003371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7858.1001 -7858.1001 -7939.824 -7939.824 316.27993 316.27993 23389.079 23389.079 1049.2181 1049.2181 77000 -7861.4931 -7861.4931 -7941.518 -7941.518 309.7045 309.7045 23401.005 23401.005 359.68495 359.68495 Loop time of 14.7126 on 1 procs for 1000 steps with 2000 atoms Performance: 5.873 ns/day, 4.087 hours/ns, 67.969 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.18463 | 0.18463 | 0.18463 | 0.0 | 1.25 Other | | 0.01365 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277532 ave 277532 max 277532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277532 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993825791439, Press = 0.820564728159601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7861.4931 -7861.4931 -7941.518 -7941.518 309.7045 309.7045 23401.005 23401.005 359.68495 359.68495 78000 -7860.6822 -7860.6822 -7942.0403 -7942.0403 314.86423 314.86423 23408.648 23408.648 -295.20645 -295.20645 Loop time of 14.2671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.091 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.83 | 13.83 | 13.83 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28364 | 0.28364 | 0.28364 | 0.0 | 1.99 Other | | 0.03326 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987618462434, Press = 0.509060426073601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7860.6822 -7860.6822 -7942.0403 -7942.0403 314.86423 314.86423 23408.648 23408.648 -295.20645 -295.20645 79000 -7863.3857 -7863.3857 -7942.9855 -7942.9855 308.05948 308.05948 23459.688 23459.688 -4004.2933 -4004.2933 Loop time of 14.095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.130 ns/day, 3.915 hours/ns, 70.947 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09565 | 0.09565 | 0.09565 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23095 | 0.23095 | 0.23095 | 0.0 | 1.64 Other | | 0.01367 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991551709061, Press = 0.943901716736204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7863.3857 -7863.3857 -7942.9855 -7942.9855 308.05948 308.05948 23459.688 23459.688 -4004.2933 -4004.2933 80000 -7860.5878 -7860.5878 -7940.9056 -7940.9056 310.83802 310.83802 23407.131 23407.131 -274.36504 -274.36504 Loop time of 13.0916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.600 ns/day, 3.637 hours/ns, 76.385 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074736 | 0.074736 | 0.074736 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 1.15 Other | | 0.01318 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276510 ave 276510 max 276510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276510 Ave neighs/atom = 138.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.95409408155, Press = 2.28213704743517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7860.5878 -7860.5878 -7940.9056 -7940.9056 310.83802 310.83802 23407.131 23407.131 -274.36504 -274.36504 81000 -7859.6187 -7859.6187 -7941.9059 -7941.9059 318.46009 318.46009 23371.526 23371.526 2234.2907 2234.2907 Loop time of 13.6566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.327 ns/day, 3.794 hours/ns, 73.225 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035394 | 0.035394 | 0.035394 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19021 | 0.19021 | 0.19021 | 0.0 | 1.39 Other | | 0.01307 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277290 ave 277290 max 277290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277290 Ave neighs/atom = 138.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.954896303412, Press = 0.717089117591914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7859.6187 -7859.6187 -7941.9059 -7941.9059 318.46009 318.46009 23371.526 23371.526 2234.2907 2234.2907 82000 -7858.949 -7858.949 -7939.2445 -7939.2445 310.75155 310.75155 23416.82 23416.82 -680.03542 -680.03542 Loop time of 14.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 6.164 ns/day, 3.894 hours/ns, 71.341 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.692 | 13.692 | 13.692 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076661 | 0.076661 | 0.076661 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21398 | 0.21398 | 0.21398 | 0.0 | 1.53 Other | | 0.03449 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277880 ave 277880 max 277880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277880 Ave neighs/atom = 138.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949914802122, Press = 0.404289428120065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7858.949 -7858.949 -7939.2445 -7939.2445 310.75155 310.75155 23416.82 23416.82 -680.03542 -680.03542 83000 -7857.8772 -7857.8772 -7940.5602 -7940.5602 319.99197 319.99197 23427.209 23427.209 -1557.9356 -1557.9356 Loop time of 12.8256 on 1 procs for 1000 steps with 2000 atoms Performance: 6.737 ns/day, 3.563 hours/ns, 77.969 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076139 | 0.076139 | 0.076139 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17188 | 0.17188 | 0.17188 | 0.0 | 1.34 Other | | 0.03402 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277268 ave 277268 max 277268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277268 Ave neighs/atom = 138.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.966571100852, Press = 1.09982824784206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7857.8772 -7857.8772 -7940.5602 -7940.5602 319.99197 319.99197 23427.209 23427.209 -1557.9356 -1557.9356 84000 -7859.9049 -7859.9049 -7941.9753 -7941.9753 317.62077 317.62077 23354.36 23354.36 3100.8454 3100.8454 Loop time of 15.1341 on 1 procs for 1000 steps with 2000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.076 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035858 | 0.035858 | 0.035858 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17155 | 0.17155 | 0.17155 | 0.0 | 1.13 Other | | 0.01483 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277232 ave 277232 max 277232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277232 Ave neighs/atom = 138.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.971033642952, Press = 1.99971627558352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7859.9049 -7859.9049 -7941.9753 -7941.9753 317.62077 317.62077 23354.36 23354.36 3100.8454 3100.8454 85000 -7858.0086 -7858.0086 -7940.7248 -7940.7248 320.12017 320.12017 23372.1 23372.1 2346.878 2346.878 Loop time of 13.9548 on 1 procs for 1000 steps with 2000 atoms Performance: 6.191 ns/day, 3.876 hours/ns, 71.660 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.73 | 13.73 | 13.73 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036958 | 0.036958 | 0.036958 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17453 | 0.17453 | 0.17453 | 0.0 | 1.25 Other | | 0.01368 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277926 ave 277926 max 277926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277926 Ave neighs/atom = 138.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.975922009392, Press = -0.319088269238615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7858.0086 -7858.0086 -7940.7248 -7940.7248 320.12017 320.12017 23372.1 23372.1 2346.878 2346.878 86000 -7861.6709 -7861.6709 -7940.3549 -7940.3549 304.51521 304.51521 23432.662 23432.662 -2160.3809 -2160.3809 Loop time of 15.4354 on 1 procs for 1000 steps with 2000 atoms Performance: 5.598 ns/day, 4.288 hours/ns, 64.786 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.118 | 15.118 | 15.118 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057379 | 0.057379 | 0.057379 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24566 | 0.24566 | 0.24566 | 0.0 | 1.59 Other | | 0.01422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277626 ave 277626 max 277626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277626 Ave neighs/atom = 138.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23404.41622727 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0