# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.882650256156921*${_u_distance} variable latticeconst_converted equal 2.882650256156921*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88265025615692 Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.0204232 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 23953.8795587494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23953.8795587494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23953.8795587494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7679.04 -7679.04 -7759.9552 -7759.9552 313.15 313.15 23953.88 23953.88 3608.0341 3608.0341 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 Loop time of 13.7097 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.941 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.516 | 13.516 | 13.516 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081049 | 0.081049 | 0.081049 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.079691 | 0.079691 | 0.079691 | 0.0 | 0.58 Other | | 0.0329 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 2000 -7594.971 -7594.971 -7676.0081 -7676.0081 313.62218 313.62218 24182.578 24182.578 178.10865 178.10865 Loop time of 15.9584 on 1 procs for 1000 steps with 2000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.663 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.77 | 15.77 | 15.77 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096432 | 0.096432 | 0.096432 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.079444 | 0.079444 | 0.079444 | 0.0 | 0.50 Other | | 0.01226 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468138 ave 468138 max 468138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468138 Ave neighs/atom = 234.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7594.971 -7594.971 -7676.0081 -7676.0081 313.62218 313.62218 24182.578 24182.578 178.10865 178.10865 3000 -7599.3075 -7599.3075 -7678.5633 -7678.5633 306.72833 306.72833 24198.755 24198.755 -1308.5657 -1308.5657 Loop time of 14.1708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.097 ns/day, 3.936 hours/ns, 70.568 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.901 | 13.901 | 13.901 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056686 | 0.056686 | 0.056686 | 0.0 | 0.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 1.13 Other | | 0.05249 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465904 ave 465904 max 465904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465904 Ave neighs/atom = 232.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7599.3075 -7599.3075 -7678.5633 -7678.5633 306.72833 306.72833 24198.755 24198.755 -1308.5657 -1308.5657 4000 -7593.9737 -7593.9737 -7675.2479 -7675.2479 314.53936 314.53936 24221.275 24221.275 -2036.5246 -2036.5246 Loop time of 11.4998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.513 ns/day, 3.194 hours/ns, 86.958 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055861 | 0.055861 | 0.055861 | 0.0 | 0.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.099751 | 0.099751 | 0.099751 | 0.0 | 0.87 Other | | 0.01224 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465254 ave 465254 max 465254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465254 Ave neighs/atom = 232.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7593.9737 -7593.9737 -7675.2479 -7675.2479 314.53936 314.53936 24221.275 24221.275 -2036.5246 -2036.5246 5000 -7599.2958 -7599.2958 -7679.2514 -7679.2514 309.4362 309.4362 24201.307 24201.307 -1446.6918 -1446.6918 Loop time of 12.5525 on 1 procs for 1000 steps with 2000 atoms Performance: 6.883 ns/day, 3.487 hours/ns, 79.666 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076039 | 0.076039 | 0.076039 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.80 Other | | 0.0326 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462656 ave 462656 max 462656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462656 Ave neighs/atom = 231.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.801710161096, Press = 1635.37106979521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7599.2958 -7599.2958 -7679.2514 -7679.2514 309.4362 309.4362 24201.307 24201.307 -1446.6918 -1446.6918 6000 -7596.2615 -7596.2615 -7679.0622 -7679.0622 320.44758 320.44758 24160.429 24160.429 1406.6342 1406.6342 Loop time of 13.0717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.501 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.9 | 12.9 | 12.9 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036093 | 0.036093 | 0.036093 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.94 Other | | 0.01243 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464500 ave 464500 max 464500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464500 Ave neighs/atom = 232.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.018384413857, Press = 145.598860375364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7596.2615 -7596.2615 -7679.0622 -7679.0622 320.44758 320.44758 24160.429 24160.429 1406.6342 1406.6342 7000 -7595.0278 -7595.0278 -7675.6179 -7675.6179 311.89195 311.89195 24163.277 24163.277 1588.1934 1588.1934 Loop time of 12.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 6.991 ns/day, 3.433 hours/ns, 80.909 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035668 | 0.035668 | 0.035668 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.83 Other | | 0.01211 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467066 ave 467066 max 467066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467066 Ave neighs/atom = 233.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.274387272191, Press = 52.602983624816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7595.0278 -7595.0278 -7675.6179 -7675.6179 311.89195 311.89195 24163.277 24163.277 1588.1934 1588.1934 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 Loop time of 10.784 on 1 procs for 1000 steps with 2000 atoms Performance: 8.012 ns/day, 2.996 hours/ns, 92.730 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055738 | 0.055738 | 0.055738 | 0.0 | 0.52 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 1.51 Other | | 0.01229 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466890 ave 466890 max 466890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466890 Ave neighs/atom = 233.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.93354753861, Press = 27.0015950836933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 Loop time of 11.0531 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.472 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035744 | 0.035744 | 0.035744 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14423 | 0.14423 | 0.14423 | 0.0 | 1.30 Other | | 0.01205 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466658 ave 466658 max 466658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466658 Ave neighs/atom = 233.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.384966637739, Press = 14.135593679741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 10000 -7593.8465 -7593.8465 -7675.4509 -7675.4509 315.81739 315.81739 24192.802 24192.802 -350.08755 -350.08755 Loop time of 12.3609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.990 ns/day, 3.434 hours/ns, 80.900 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.178 | 12.178 | 12.178 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035745 | 0.035745 | 0.035745 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1347 | 0.1347 | 0.1347 | 0.0 | 1.09 Other | | 0.01216 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465820 ave 465820 max 465820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465820 Ave neighs/atom = 232.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.676072092091, Press = 14.8577685771872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7593.8465 -7593.8465 -7675.4509 -7675.4509 315.81739 315.81739 24192.802 24192.802 -350.08755 -350.08755 11000 -7595.6786 -7595.6786 -7675.9831 -7675.9831 310.78674 310.78674 24205.826 24205.826 -1240.5003 -1240.5003 Loop time of 11.759 on 1 procs for 1000 steps with 2000 atoms Performance: 7.348 ns/day, 3.266 hours/ns, 85.041 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.533 | 11.533 | 11.533 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1234 | 0.1234 | 0.1234 | 0.0 | 1.05 Other | | 0.01235 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465448 ave 465448 max 465448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465448 Ave neighs/atom = 232.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451913591532, Press = 12.088774680287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7595.6786 -7595.6786 -7675.9831 -7675.9831 310.78674 310.78674 24205.826 24205.826 -1240.5003 -1240.5003 12000 -7597.7214 -7597.7214 -7678.6155 -7678.6155 313.06867 313.06867 24210.403 24210.403 -2066.8875 -2066.8875 Loop time of 13.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 6.218 ns/day, 3.860 hours/ns, 71.967 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035987 | 0.035987 | 0.035987 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.89 Other | | 0.02633 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.352108469857, Press = 20.9654411446435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7597.7214 -7597.7214 -7678.6155 -7678.6155 313.06867 313.06867 24210.403 24210.403 -2066.8875 -2066.8875 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 Loop time of 11.8726 on 1 procs for 1000 steps with 2000 atoms Performance: 7.277 ns/day, 3.298 hours/ns, 84.228 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.678 | 11.678 | 11.678 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14638 | 0.14638 | 0.14638 | 0.0 | 1.23 Other | | 0.01217 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464810 ave 464810 max 464810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464810 Ave neighs/atom = 232.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132886248582, Press = 20.7077005208489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 Loop time of 11.9794 on 1 procs for 1000 steps with 2000 atoms Performance: 7.212 ns/day, 3.328 hours/ns, 83.476 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036102 | 0.036102 | 0.036102 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083433 | 0.083433 | 0.083433 | 0.0 | 0.70 Other | | 0.03234 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466470 ave 466470 max 466470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466470 Ave neighs/atom = 233.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033409934853, Press = 11.8161888527076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 Loop time of 11.6914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.390 ns/day, 3.248 hours/ns, 85.533 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.474 | 11.474 | 11.474 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056123 | 0.056123 | 0.056123 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.93 Other | | 0.05261 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467230 ave 467230 max 467230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467230 Ave neighs/atom = 233.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.208198761425, Press = 7.65835443245173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 Loop time of 12.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 7.135 ns/day, 3.364 hours/ns, 82.581 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.949 | 11.949 | 11.949 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063769 | 0.063769 | 0.063769 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083871 | 0.083871 | 0.083871 | 0.0 | 0.69 Other | | 0.01243 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466218 ave 466218 max 466218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466218 Ave neighs/atom = 233.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.298501825401, Press = 6.06025217852962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 Loop time of 13.5129 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.754 hours/ns, 74.003 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.281 | 13.281 | 13.281 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076345 | 0.076345 | 0.076345 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14332 | 0.14332 | 0.14332 | 0.0 | 1.06 Other | | 0.0122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465398 ave 465398 max 465398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465398 Ave neighs/atom = 232.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338308472743, Press = 4.30935352544406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 Loop time of 13.5188 on 1 procs for 1000 steps with 2000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.971 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.307 | 13.307 | 13.307 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055994 | 0.055994 | 0.055994 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14375 | 0.14375 | 0.14375 | 0.0 | 1.06 Other | | 0.01245 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465430 ave 465430 max 465430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465430 Ave neighs/atom = 232.715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.553634241214, Press = 0.879757463266654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 19000 -7595.3096 -7595.3096 -7674.4032 -7674.4032 306.10014 306.10014 24218.812 24218.812 -2096.8418 -2096.8418 Loop time of 10.6731 on 1 procs for 1000 steps with 2000 atoms Performance: 8.095 ns/day, 2.965 hours/ns, 93.693 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.522 | 10.522 | 10.522 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035957 | 0.035957 | 0.035957 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.97 Other | | 0.01226 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463342 ave 463342 max 463342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463342 Ave neighs/atom = 231.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.598937496741, Press = 7.7852812318775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7595.3096 -7595.3096 -7674.4032 -7674.4032 306.10014 306.10014 24218.812 24218.812 -2096.8418 -2096.8418 20000 -7598.143 -7598.143 -7678.3648 -7678.3648 310.46655 310.46655 24187.011 24187.011 -592.36144 -592.36144 Loop time of 12.0503 on 1 procs for 1000 steps with 2000 atoms Performance: 7.170 ns/day, 3.347 hours/ns, 82.986 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.899 | 11.899 | 11.899 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035589 | 0.035589 | 0.035589 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.10317 | 0.10317 | 0.10317 | 0.0 | 0.86 Other | | 0.01219 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463702 ave 463702 max 463702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463702 Ave neighs/atom = 231.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.612584244843, Press = 7.43474871681159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7598.143 -7598.143 -7678.3648 -7678.3648 310.46655 310.46655 24187.011 24187.011 -592.36144 -592.36144 21000 -7594.8837 -7594.8837 -7678.2642 -7678.2642 322.69131 322.69131 24173.083 24173.083 844.41384 844.41384 Loop time of 9.16944 on 1 procs for 1000 steps with 2000 atoms Performance: 9.423 ns/day, 2.547 hours/ns, 109.058 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9876 | 8.9876 | 8.9876 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055699 | 0.055699 | 0.055699 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11395 | 0.11395 | 0.11395 | 0.0 | 1.24 Other | | 0.01213 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466446 ave 466446 max 466446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466446 Ave neighs/atom = 233.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.412088759476, Press = 6.9568093653702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7594.8837 -7594.8837 -7678.2642 -7678.2642 322.69131 322.69131 24173.083 24173.083 844.41384 844.41384 22000 -7597.4371 -7597.4371 -7678.0919 -7678.0919 312.14247 312.14247 24168.369 24168.369 1070.9185 1070.9185 Loop time of 11.3609 on 1 procs for 1000 steps with 2000 atoms Performance: 7.605 ns/day, 3.156 hours/ns, 88.022 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047856 | 0.047856 | 0.047856 | 0.0 | 0.42 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14167 | 0.14167 | 0.14167 | 0.0 | 1.25 Other | | 0.01236 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465700 ave 465700 max 465700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465700 Ave neighs/atom = 232.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45472287527, Press = 3.10766746951229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7597.4371 -7597.4371 -7678.0919 -7678.0919 312.14247 312.14247 24168.369 24168.369 1070.9185 1070.9185 23000 -7600.3888 -7600.3888 -7680.0315 -7680.0315 308.22523 308.22523 24200.39 24200.39 -1347.2721 -1347.2721 Loop time of 12.3061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.021 ns/day, 3.418 hours/ns, 81.260 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076472 | 0.076472 | 0.076472 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.90 Other | | 0.03231 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465546 ave 465546 max 465546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465546 Ave neighs/atom = 232.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.473964768285, Press = -0.111018975683067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7600.3888 -7600.3888 -7680.0315 -7680.0315 308.22523 308.22523 24200.39 24200.39 -1347.2721 -1347.2721 24000 -7596.4201 -7596.4201 -7675.3736 -7675.3736 305.55804 305.55804 24251.842 24251.842 -4037.8997 -4037.8997 Loop time of 12.1646 on 1 procs for 1000 steps with 2000 atoms Performance: 7.103 ns/day, 3.379 hours/ns, 82.206 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.993 | 11.993 | 11.993 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055901 | 0.055901 | 0.055901 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1033 | 0.1033 | 0.1033 | 0.0 | 0.85 Other | | 0.01215 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463706 ave 463706 max 463706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463706 Ave neighs/atom = 231.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.353273085176, Press = 2.25076100778837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7596.4201 -7596.4201 -7675.3736 -7675.3736 305.55804 305.55804 24251.842 24251.842 -4037.8997 -4037.8997 25000 -7598.9093 -7598.9093 -7679.4504 -7679.4504 311.70228 311.70228 24201.141 24201.141 -1472.74 -1472.74 Loop time of 11.8789 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.183 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.728 | 11.728 | 11.728 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035907 | 0.035907 | 0.035907 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.87 Other | | 0.0121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031 ave 6031 max 6031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460842 ave 460842 max 460842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460842 Ave neighs/atom = 230.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3794829928, Press = 5.60906631048273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7598.9093 -7598.9093 -7679.4504 -7679.4504 311.70228 311.70228 24201.141 24201.141 -1472.74 -1472.74 26000 -7597.3815 -7597.3815 -7678.5631 -7678.5631 314.18094 314.18094 24182.635 24182.635 -112.46948 -112.46948 Loop time of 14.5944 on 1 procs for 1000 steps with 2000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.519 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.322 | 14.322 | 14.322 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096418 | 0.096418 | 0.096418 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.99 Other | | 0.03239 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464846 ave 464846 max 464846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464846 Ave neighs/atom = 232.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.183973017203, Press = 5.68672071659555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7597.3815 -7597.3815 -7678.5631 -7678.5631 314.18094 314.18094 24182.635 24182.635 -112.46948 -112.46948 27000 -7598.5737 -7598.5737 -7678.9762 -7678.9762 311.16589 311.16589 24165.111 24165.111 1093.8725 1093.8725 Loop time of 15.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 5.404 ns/day, 4.441 hours/ns, 62.547 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.796 | 15.796 | 15.796 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.90 Other | | 0.01232 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048 ave 6048 max 6048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465710 ave 465710 max 465710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465710 Ave neighs/atom = 232.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.174657707476, Press = 5.60809749157949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7598.5737 -7598.5737 -7678.9762 -7678.9762 311.16589 311.16589 24165.111 24165.111 1093.8725 1093.8725 28000 -7593.4581 -7593.4581 -7676.869 -7676.869 322.80858 322.80858 24150.53 24150.53 2444.8014 2444.8014 Loop time of 14.6411 on 1 procs for 1000 steps with 2000 atoms Performance: 5.901 ns/day, 4.067 hours/ns, 68.301 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.348 | 14.348 | 14.348 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05607 | 0.05607 | 0.05607 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20434 | 0.20434 | 0.20434 | 0.0 | 1.40 Other | | 0.03249 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466280 ave 466280 max 466280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466280 Ave neighs/atom = 233.14 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144453905266, Press = 4.17995884470931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7593.4581 -7593.4581 -7676.869 -7676.869 322.80858 322.80858 24150.53 24150.53 2444.8014 2444.8014 29000 -7597.6001 -7597.6001 -7676.8327 -7676.8327 306.63839 306.63839 24151.417 24151.417 2150.2572 2150.2572 Loop time of 15.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 5.585 ns/day, 4.297 hours/ns, 64.645 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.097 | 15.097 | 15.097 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11603 | 0.11603 | 0.11603 | 0.0 | 0.75 Output | 0.020066 | 0.020066 | 0.020066 | 0.0 | 0.13 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 1.32 Other | | 0.03234 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467046 ave 467046 max 467046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467046 Ave neighs/atom = 233.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.306069795727, Press = 1.39136153442406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7597.6001 -7597.6001 -7676.8327 -7676.8327 306.63839 306.63839 24151.417 24151.417 2150.2572 2150.2572 30000 -7596.3913 -7596.3913 -7678.2823 -7678.2823 316.92645 316.92645 24199.398 24199.398 -1039.4133 -1039.4133 Loop time of 13.841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.249 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076489 | 0.076489 | 0.076489 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 1.18 Other | | 0.01242 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467026 ave 467026 max 467026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467026 Ave neighs/atom = 233.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.272471348248, Press = -3.38667007361319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7596.3913 -7596.3913 -7678.2823 -7678.2823 316.92645 316.92645 24199.398 24199.398 -1039.4133 -1039.4133 31000 -7600.7486 -7600.7486 -7681.5499 -7681.5499 312.70945 312.70945 24199.554 24199.554 -1741.2771 -1741.2771 Loop time of 13.7669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.276 ns/day, 3.824 hours/ns, 72.638 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.551 | 13.551 | 13.551 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056427 | 0.056427 | 0.056427 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14681 | 0.14681 | 0.14681 | 0.0 | 1.07 Other | | 0.01219 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464160 ave 464160 max 464160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464160 Ave neighs/atom = 232.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1516899117, Press = 2.41102639727932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7600.7486 -7600.7486 -7681.5499 -7681.5499 312.70945 312.70945 24199.554 24199.554 -1741.2771 -1741.2771 32000 -7596.2389 -7596.2389 -7677.4482 -7677.4482 314.28822 314.28822 24205.491 24205.491 -1558.6323 -1558.6323 Loop time of 13.6988 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 72.999 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.445 | 13.445 | 13.445 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036056 | 0.036056 | 0.036056 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20521 | 0.20521 | 0.20521 | 0.0 | 1.50 Other | | 0.01232 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465288 ave 465288 max 465288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465288 Ave neighs/atom = 232.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.130945262035, Press = 3.45580944291424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7596.2389 -7596.2389 -7677.4482 -7677.4482 314.28822 314.28822 24205.491 24205.491 -1558.6323 -1558.6323 33000 -7599.1148 -7599.1148 -7679.0948 -7679.0948 309.53079 309.53079 24186.082 24186.082 -421.41785 -421.41785 Loop time of 14.2866 on 1 procs for 1000 steps with 2000 atoms Performance: 6.048 ns/day, 3.969 hours/ns, 69.995 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.73 Other | | 0.03041 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465090 ave 465090 max 465090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465090 Ave neighs/atom = 232.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.027619679176, Press = 4.87675175015521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7599.1148 -7599.1148 -7679.0948 -7679.0948 309.53079 309.53079 24186.082 24186.082 -421.41785 -421.41785 34000 -7598.0229 -7598.0229 -7678.6213 -7678.6213 311.92411 311.92411 24147.712 24147.712 2259.6606 2259.6606 Loop time of 15.5858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.544 ns/day, 4.329 hours/ns, 64.161 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.314 | 15.314 | 15.314 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095759 | 0.095759 | 0.095759 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.92 Other | | 0.03227 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465234 ave 465234 max 465234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465234 Ave neighs/atom = 232.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.001357191415, Press = 5.544630573081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7598.0229 -7598.0229 -7678.6213 -7678.6213 311.92411 311.92411 24147.712 24147.712 2259.6606 2259.6606 35000 -7597.5718 -7597.5718 -7676.4112 -7676.4112 305.11648 305.11648 24119.051 24119.051 4339.2474 4339.2474 Loop time of 15.5441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.558 ns/day, 4.318 hours/ns, 64.333 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10301 | 0.10301 | 0.10301 | 0.0 | 0.66 Other | | 0.01228 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467148 ave 467148 max 467148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467148 Ave neighs/atom = 233.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.910409971906, Press = 3.89505407190926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7597.5718 -7597.5718 -7676.4112 -7676.4112 305.11648 305.11648 24119.051 24119.051 4339.2474 4339.2474 36000 -7597.0608 -7597.0608 -7675.494 -7675.494 303.54446 303.54446 24162.229 24162.229 1581.217 1581.217 Loop time of 16.1142 on 1 procs for 1000 steps with 2000 atoms Performance: 5.362 ns/day, 4.476 hours/ns, 62.057 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056632 | 0.056632 | 0.056632 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.64 Other | | 0.03253 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469018 ave 469018 max 469018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469018 Ave neighs/atom = 234.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877692793773, Press = 2.15718581763207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7597.0608 -7597.0608 -7675.494 -7675.494 303.54446 303.54446 24162.229 24162.229 1581.217 1581.217 37000 -7594.7742 -7594.7742 -7676.1718 -7676.1718 315.01701 315.01701 24180.617 24180.617 303.33984 303.33984 Loop time of 13.8984 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.861 hours/ns, 71.951 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.654 | 13.654 | 13.654 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10469 | 0.10469 | 0.10469 | 0.0 | 0.75 Other | | 0.02831 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467036 ave 467036 max 467036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467036 Ave neighs/atom = 233.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87381281725, Press = 1.97510428370606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7594.7742 -7594.7742 -7676.1718 -7676.1718 315.01701 315.01701 24180.617 24180.617 303.33984 303.33984 38000 -7597.4154 -7597.4154 -7677.8263 -7677.8263 311.19851 311.19851 24209.634 24209.634 -1963.2713 -1963.2713 Loop time of 14.0788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.137 ns/day, 3.911 hours/ns, 71.029 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.886 | 13.886 | 13.886 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036372 | 0.036372 | 0.036372 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14292 | 0.14292 | 0.14292 | 0.0 | 1.02 Other | | 0.01383 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466336 ave 466336 max 466336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466336 Ave neighs/atom = 233.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900948517269, Press = 2.00707174779962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7597.4154 -7597.4154 -7677.8263 -7677.8263 311.19851 311.19851 24209.634 24209.634 -1963.2713 -1963.2713 39000 -7594.1974 -7594.1974 -7675.3946 -7675.3946 314.2415 314.2415 24217.485 24217.485 -1894.547 -1894.547 Loop time of 15.1986 on 1 procs for 1000 steps with 2000 atoms Performance: 5.685 ns/day, 4.222 hours/ns, 65.796 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055773 | 0.055773 | 0.055773 | 0.0 | 0.37 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.18389 | 0.18389 | 0.18389 | 0.0 | 1.21 Other | | 0.0323 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464656 ave 464656 max 464656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464656 Ave neighs/atom = 232.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953030510233, Press = 3.21423697241502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7594.1974 -7594.1974 -7675.3946 -7675.3946 314.2415 314.2415 24217.485 24217.485 -1894.547 -1894.547 40000 -7597.3882 -7597.3882 -7677.6538 -7677.6538 310.63644 310.63644 24196.295 24196.295 -856.54533 -856.54533 Loop time of 11.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.202 ns/day, 3.333 hours/ns, 83.352 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.825 | 11.825 | 11.825 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12362 | 0.12362 | 0.12362 | 0.0 | 1.03 Other | | 0.01262 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463180 ave 463180 max 463180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463180 Ave neighs/atom = 231.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.002109024484, Press = 6.01962247294076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7597.3882 -7597.3882 -7677.6538 -7677.6538 310.63644 310.63644 24196.295 24196.295 -856.54533 -856.54533 41000 -7596.8006 -7596.8006 -7676.3055 -7676.3055 307.69216 307.69216 24155.926 24155.926 1913.9008 1913.9008 Loop time of 12.6555 on 1 procs for 1000 steps with 2000 atoms Performance: 6.827 ns/day, 3.515 hours/ns, 79.017 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.424 | 12.424 | 12.424 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076069 | 0.076069 | 0.076069 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1233 | 0.1233 | 0.1233 | 0.0 | 0.97 Other | | 0.03244 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464772 ave 464772 max 464772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464772 Ave neighs/atom = 232.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.009821639327, Press = 4.34211300227888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7596.8006 -7596.8006 -7676.3055 -7676.3055 307.69216 307.69216 24155.926 24155.926 1913.9008 1913.9008 42000 -7597.7129 -7597.7129 -7677.7961 -7677.7961 309.9304 309.9304 24168.095 24168.095 1031.2589 1031.2589 Loop time of 12.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.082 ns/day, 3.389 hours/ns, 81.968 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.028 | 12.028 | 12.028 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036108 | 0.036108 | 0.036108 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.85 Other | | 0.03238 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467152 ave 467152 max 467152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467152 Ave neighs/atom = 233.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034775313047, Press = 2.52583403350649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7597.7129 -7597.7129 -7677.7961 -7677.7961 309.9304 309.9304 24168.095 24168.095 1031.2589 1031.2589 43000 -7592.6836 -7592.6836 -7675.5429 -7675.5429 320.67437 320.67437 24184.096 24184.096 330.19469 330.19469 Loop time of 14.2987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.043 ns/day, 3.972 hours/ns, 69.937 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.097 | 14.097 | 14.097 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065825 | 0.065825 | 0.065825 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 0.86 Other | | 0.01213 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466244 ave 466244 max 466244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466244 Ave neighs/atom = 233.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.096027829577, Press = 2.31459966907561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7592.6836 -7592.6836 -7675.5429 -7675.5429 320.67437 320.67437 24184.096 24184.096 330.19469 330.19469 44000 -7597.1672 -7597.1672 -7677.2407 -7677.2407 309.89269 309.89269 24185.587 24185.587 -233.93113 -233.93113 Loop time of 10.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 7.858 ns/day, 3.054 hours/ns, 90.947 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.803 | 10.803 | 10.803 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036153 | 0.036153 | 0.036153 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12417 | 0.12417 | 0.12417 | 0.0 | 1.13 Other | | 0.03228 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465508 ave 465508 max 465508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465508 Ave neighs/atom = 232.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107532774772, Press = 2.29142674567639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7597.1672 -7597.1672 -7677.2407 -7677.2407 309.89269 309.89269 24185.587 24185.587 -233.93113 -233.93113 45000 -7595.6658 -7595.6658 -7678.1503 -7678.1503 319.22338 319.22338 24191.048 24191.048 -569.05282 -569.05282 Loop time of 13.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 6.641 ns/day, 3.614 hours/ns, 76.860 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.76 | 12.76 | 12.76 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056402 | 0.056402 | 0.056402 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18165 | 0.18165 | 0.18165 | 0.0 | 1.40 Other | | 0.01216 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465688 ave 465688 max 465688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465688 Ave neighs/atom = 232.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.06541416578, Press = 2.31759338473567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7595.6658 -7595.6658 -7678.1503 -7678.1503 319.22338 319.22338 24191.048 24191.048 -569.05282 -569.05282 46000 -7593.6941 -7593.6941 -7676.1283 -7676.1283 319.02881 319.02881 24204.584 24204.584 -1165.8763 -1165.8763 Loop time of 13.0759 on 1 procs for 1000 steps with 2000 atoms Performance: 6.608 ns/day, 3.632 hours/ns, 76.476 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.845 | 12.845 | 12.845 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075778 | 0.075778 | 0.075778 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14278 | 0.14278 | 0.14278 | 0.0 | 1.09 Other | | 0.01232 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465110 ave 465110 max 465110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465110 Ave neighs/atom = 232.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025142851556, Press = 2.40310925115863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7593.6941 -7593.6941 -7676.1283 -7676.1283 319.02881 319.02881 24204.584 24204.584 -1165.8763 -1165.8763 47000 -7599.236 -7599.236 -7678.2463 -7678.2463 305.77801 305.77801 24198.527 24198.527 -1131.7486 -1131.7486 Loop time of 11.7361 on 1 procs for 1000 steps with 2000 atoms Performance: 7.362 ns/day, 3.260 hours/ns, 85.208 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.411 | 11.411 | 11.411 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095975 | 0.095975 | 0.095975 | 0.0 | 0.82 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21682 | 0.21682 | 0.21682 | 0.0 | 1.85 Other | | 0.0123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464722 ave 464722 max 464722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464722 Ave neighs/atom = 232.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037177464177, Press = 3.04692579818625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7599.236 -7599.236 -7678.2463 -7678.2463 305.77801 305.77801 24198.527 24198.527 -1131.7486 -1131.7486 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 Loop time of 13.246 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.494 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.034 | 13.034 | 13.034 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035937 | 0.035937 | 0.035937 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 1.24 Other | | 0.01222 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464116 ave 464116 max 464116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464116 Ave neighs/atom = 232.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.042106655949, Press = 3.93263498939349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 Loop time of 12.0227 on 1 procs for 1000 steps with 2000 atoms Performance: 7.186 ns/day, 3.340 hours/ns, 83.176 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.86 Other | | 0.01226 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466136 ave 466136 max 466136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466136 Ave neighs/atom = 233.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.111078169437, Press = 3.68776031372482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 Loop time of 12.3578 on 1 procs for 1000 steps with 2000 atoms Performance: 6.992 ns/day, 3.433 hours/ns, 80.921 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.185 | 12.185 | 12.185 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036361 | 0.036361 | 0.036361 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 1.00 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467708 ave 467708 max 467708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467708 Ave neighs/atom = 233.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.114085287826, Press = 1.78487848181405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 Loop time of 11.8159 on 1 procs for 1000 steps with 2000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.631 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.594 | 11.594 | 11.594 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055791 | 0.055791 | 0.055791 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 1.30 Other | | 0.01218 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467032 ave 467032 max 467032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467032 Ave neighs/atom = 233.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098331519949, Press = 1.1991488154832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 Loop time of 10.8262 on 1 procs for 1000 steps with 2000 atoms Performance: 7.981 ns/day, 3.007 hours/ns, 92.369 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036003 | 0.036003 | 0.036003 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.96 Other | | 0.01239 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465294 ave 465294 max 465294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465294 Ave neighs/atom = 232.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.109986214243, Press = 0.92539717516273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 Loop time of 10.4015 on 1 procs for 1000 steps with 2000 atoms Performance: 8.307 ns/day, 2.889 hours/ns, 96.140 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055347 | 0.055347 | 0.055347 | 0.0 | 0.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.12369 | 0.12369 | 0.12369 | 0.0 | 1.19 Other | | 0.0121 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465108 ave 465108 max 465108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465108 Ave neighs/atom = 232.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.104260584777, Press = 1.93837135989515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 Loop time of 12.0025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.316 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.831 | 11.831 | 11.831 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035762 | 0.035762 | 0.035762 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 1.03 Other | | 0.01232 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463546 ave 463546 max 463546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463546 Ave neighs/atom = 231.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098972953132, Press = 2.85067623694128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 Loop time of 10.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.862 ns/day, 3.053 hours/ns, 90.996 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.838 | 10.838 | 10.838 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035909 | 0.035909 | 0.035909 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.94 Other | | 0.01227 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464660 ave 464660 max 464660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464660 Ave neighs/atom = 232.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.029333003322, Press = 2.99901191428596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 Loop time of 11.6841 on 1 procs for 1000 steps with 2000 atoms Performance: 7.395 ns/day, 3.246 hours/ns, 85.587 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035614 | 0.035614 | 0.035614 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14307 | 0.14307 | 0.14307 | 0.0 | 1.22 Other | | 0.01222 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466816 ave 466816 max 466816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466816 Ave neighs/atom = 233.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035676317649, Press = 2.18051685801636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 Loop time of 10.4856 on 1 procs for 1000 steps with 2000 atoms Performance: 8.240 ns/day, 2.913 hours/ns, 95.369 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056109 | 0.056109 | 0.056109 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12393 | 0.12393 | 0.12393 | 0.0 | 1.18 Other | | 0.0124 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467080 ave 467080 max 467080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467080 Ave neighs/atom = 233.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.057257864074, Press = 1.22640889855369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 Loop time of 10.3599 on 1 procs for 1000 steps with 2000 atoms Performance: 8.340 ns/day, 2.878 hours/ns, 96.526 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035743 | 0.035743 | 0.035743 | 0.0 | 0.35 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10377 | 0.10377 | 0.10377 | 0.0 | 1.00 Other | | 0.01243 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465738 ave 465738 max 465738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465738 Ave neighs/atom = 232.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.110627507566, Press = 1.05205632592028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 Loop time of 9.3945 on 1 procs for 1000 steps with 2000 atoms Performance: 9.197 ns/day, 2.610 hours/ns, 106.445 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2219 | 9.2219 | 9.2219 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057015 | 0.057015 | 0.057015 | 0.0 | 0.61 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10348 | 0.10348 | 0.10348 | 0.0 | 1.10 Other | | 0.01204 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465782 ave 465782 max 465782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465782 Ave neighs/atom = 232.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132185333059, Press = 1.23937961176808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 Loop time of 9.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 8.936 ns/day, 2.686 hours/ns, 103.427 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.506 | 9.506 | 9.506 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10425 | 0.10425 | 0.10425 | 0.0 | 1.08 Other | | 0.02248 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464494 ave 464494 max 464494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464494 Ave neighs/atom = 232.247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131407616735, Press = 2.55870766761274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 Loop time of 9.78006 on 1 procs for 1000 steps with 2000 atoms Performance: 8.834 ns/day, 2.717 hours/ns, 102.249 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6081 | 9.6081 | 9.6081 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 1.06 Other | | 0.03241 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 232.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.150693142929, Press = 3.28065095989477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 Loop time of 9.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 9.180 ns/day, 2.614 hours/ns, 106.246 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2404 | 9.2404 | 9.2404 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03568 | 0.03568 | 0.03568 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 1.31 Other | | 0.01238 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465832 ave 465832 max 465832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465832 Ave neighs/atom = 232.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.138103650583, Press = 2.18052631411886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 Loop time of 8.62744 on 1 procs for 1000 steps with 2000 atoms Performance: 10.015 ns/day, 2.397 hours/ns, 115.909 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4535 | 8.4535 | 8.4535 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10489 | 0.10489 | 0.10489 | 0.0 | 1.22 Other | | 0.01233 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468234 ave 468234 max 468234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468234 Ave neighs/atom = 234.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.153131983689, Press = 1.36667945109038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 Loop time of 11.027 on 1 procs for 1000 steps with 2000 atoms Performance: 7.835 ns/day, 3.063 hours/ns, 90.687 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035766 | 0.035766 | 0.035766 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.11 Other | | 0.01223 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466004 ave 466004 max 466004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466004 Ave neighs/atom = 233.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.166914590635, Press = 0.876254243013944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 Loop time of 9.39205 on 1 procs for 1000 steps with 2000 atoms Performance: 9.199 ns/day, 2.609 hours/ns, 106.473 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2325 | 9.2325 | 9.2325 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057407 | 0.057407 | 0.057407 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089725 | 0.089725 | 0.089725 | 0.0 | 0.96 Other | | 0.01243 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466596 ave 466596 max 466596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466596 Ave neighs/atom = 233.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.168949352706, Press = 0.898784918096259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 Loop time of 10.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 8.202 ns/day, 2.926 hours/ns, 94.933 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035667 | 0.035667 | 0.035667 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10494 | 0.10494 | 0.10494 | 0.0 | 1.00 Other | | 0.03244 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465970 ave 465970 max 465970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465970 Ave neighs/atom = 232.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181824961307, Press = 1.09213364054513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 Loop time of 9.24481 on 1 procs for 1000 steps with 2000 atoms Performance: 9.346 ns/day, 2.568 hours/ns, 108.169 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1064 | 9.1064 | 9.1064 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.98 Other | | 0.01227 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462662 ave 462662 max 462662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462662 Ave neighs/atom = 231.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.181431420993, Press = 2.52734134748684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 Loop time of 9.61317 on 1 procs for 1000 steps with 2000 atoms Performance: 8.988 ns/day, 2.670 hours/ns, 104.024 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4587 | 9.4587 | 9.4587 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035757 | 0.035757 | 0.035757 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10377 | 0.10377 | 0.10377 | 0.0 | 1.08 Other | | 0.01489 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463782 ave 463782 max 463782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463782 Ave neighs/atom = 231.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198183444948, Press = 2.27855606938906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 Loop time of 9.08868 on 1 procs for 1000 steps with 2000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.027 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9365 | 8.9365 | 8.9365 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083878 | 0.083878 | 0.083878 | 0.0 | 0.92 Other | | 0.0324 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465836 ave 465836 max 465836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465836 Ave neighs/atom = 232.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.20902456794, Press = 1.62552548141551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 Loop time of 10.219 on 1 procs for 1000 steps with 2000 atoms Performance: 8.455 ns/day, 2.839 hours/ns, 97.857 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.066 | 10.066 | 10.066 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036006 | 0.036006 | 0.036006 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10428 | 0.10428 | 0.10428 | 0.0 | 1.02 Other | | 0.01223 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465280 ave 465280 max 465280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465280 Ave neighs/atom = 232.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18407787826, Press = 1.23999778552667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 Loop time of 14.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.131 ns/day, 3.914 hours/ns, 70.966 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035929 | 0.035929 | 0.035929 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19687 | 0.19687 | 0.19687 | 0.0 | 1.40 Other | | 0.0624 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176689194476, Press = 0.274722371947737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 Loop time of 11.7652 on 1 procs for 1000 steps with 2000 atoms Performance: 7.344 ns/day, 3.268 hours/ns, 84.996 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.552 | 11.552 | 11.552 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096358 | 0.096358 | 0.096358 | 0.0 | 0.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.89 Other | | 0.01256 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466528 ave 466528 max 466528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466528 Ave neighs/atom = 233.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.203407105808, Press = -0.795374396106813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 Loop time of 13.2075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.542 ns/day, 3.669 hours/ns, 75.714 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.087252 | 0.087252 | 0.087252 | 0.0 | 0.66 Other | | 0.01229 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463512 ave 463512 max 463512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463512 Ave neighs/atom = 231.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.231730470584, Press = 1.07271507074766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 Loop time of 13.4136 on 1 procs for 1000 steps with 2000 atoms Performance: 6.441 ns/day, 3.726 hours/ns, 74.551 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055753 | 0.055753 | 0.055753 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 1.19 Other | | 0.0461 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462702 ave 462702 max 462702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462702 Ave neighs/atom = 231.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.266821355849, Press = 1.71481781072206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 Loop time of 12.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.307 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0435 | 0.0435 | 0.0435 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14383 | 0.14383 | 0.14383 | 0.0 | 1.13 Other | | 0.01229 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464784 ave 464784 max 464784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464784 Ave neighs/atom = 232.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27309995005, Press = 2.27666526655941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 Loop time of 12.4158 on 1 procs for 1000 steps with 2000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.542 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.243 | 12.243 | 12.243 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056101 | 0.056101 | 0.056101 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.104 | 0.104 | 0.104 | 0.0 | 0.84 Other | | 0.01236 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464866 ave 464866 max 464866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464866 Ave neighs/atom = 232.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.268735606086, Press = 2.4000651208901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 Loop time of 13.8808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.224 ns/day, 3.856 hours/ns, 72.042 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.669 | 13.669 | 13.669 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075861 | 0.075861 | 0.075861 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083095 | 0.083095 | 0.083095 | 0.0 | 0.60 Other | | 0.05231 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466738 ave 466738 max 466738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466738 Ave neighs/atom = 233.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278363574816, Press = 1.25342874400334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 Loop time of 12.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.181 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.754 | 12.754 | 12.754 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036251 | 0.036251 | 0.036251 | 0.0 | 0.28 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15378 | 0.15378 | 0.15378 | 0.0 | 1.19 Other | | 0.01228 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468306 ave 468306 max 468306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468306 Ave neighs/atom = 234.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.27954209322, Press = 0.897449950285422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 Loop time of 12.963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.143 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043359 | 0.043359 | 0.043359 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 1.12 Other | | 0.01249 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465434 ave 465434 max 465434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465434 Ave neighs/atom = 232.717 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.297489773824, Press = 0.876515913910581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 Loop time of 13.717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.902 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.504 | 13.504 | 13.504 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076601 | 0.076601 | 0.076601 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10433 | 0.10433 | 0.10433 | 0.0 | 0.76 Other | | 0.0325 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.295364666323, Press = 0.897862635595135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 Loop time of 14.0145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.165 ns/day, 3.893 hours/ns, 71.355 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055962 | 0.055962 | 0.055962 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15482 | 0.15482 | 0.15482 | 0.0 | 1.10 Other | | 0.03224 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465412 ave 465412 max 465412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465412 Ave neighs/atom = 232.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.246323063256, Press = 1.00456214996882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 Loop time of 11.886 on 1 procs for 1000 steps with 2000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.133 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056562 | 0.056562 | 0.056562 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 1.26 Other | | 0.01246 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235641792741, Press = 2.04281579815769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 Loop time of 14.4101 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.396 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 0.81 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 1.00 Other | | 0.03288 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463336 ave 463336 max 463336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463336 Ave neighs/atom = 231.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.185328959648, Press = 2.01702448335733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 Loop time of 14.2602 on 1 procs for 1000 steps with 2000 atoms Performance: 6.059 ns/day, 3.961 hours/ns, 70.125 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075597 | 0.075597 | 0.075597 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 1.01 Other | | 0.01215 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465868 ave 465868 max 465868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465868 Ave neighs/atom = 232.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.173498239541, Press = 1.28182722687518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 Loop time of 15.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 5.551 ns/day, 4.324 hours/ns, 64.246 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 0.49 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.06 Other | | 0.01246 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466016 ave 466016 max 466016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466016 Ave neighs/atom = 233.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.143601426055, Press = 1.1739146593001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 86000 -7597.1171 -7597.1171 -7678.1374 -7678.1374 313.55661 313.55661 24147.23 24147.23 2262.1071 2262.1071 Loop time of 11.5483 on 1 procs for 1000 steps with 2000 atoms Performance: 7.482 ns/day, 3.208 hours/ns, 86.593 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037188 | 0.037188 | 0.037188 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 1.11 Other | | 0.01382 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465392 ave 465392 max 465392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465392 Ave neighs/atom = 232.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 24182.9726801167 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0