# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.24405661970377*${_u_distance} variable latticeconst_converted equal 4.24405661970377*1 lattice fcc ${latticeconst_converted} lattice fcc 4.24405661970377 Lattice spacing in x,y,z = 4.24406 4.24406 4.24406 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000381947 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Ne__MO_466741694288_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 76444.0182483146 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*${_u_distance}) variable V0_metal equal 76444.0182483146/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 76444.0182483146*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 76444.0182483146 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 76.551729 76.551729 -95.657278 -95.657278 333.15 333.15 76444.018 76444.018 2406.1985 2406.1985 1000 161.65456 161.65456 -11.372458 -11.372458 334.73249 334.73249 113297.31 113297.31 4861.6328 4861.6328 Loop time of 28.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.857 hours/ns, 35.355 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.762 | 26.762 | 26.762 | 0.0 | 94.62 Neigh | 0.93698 | 0.93698 | 0.93698 | 0.0 | 3.31 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43272 | 0.43272 | 0.43272 | 0.0 | 1.53 Other | | 0.01905 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6858 ave 6858 max 6858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 498790 ave 498790 max 498790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 498790 Ave neighs/atom = 124.698 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 161.65456 161.65456 -11.372458 -11.372458 334.73249 334.73249 113297.31 113297.31 4861.6328 4861.6328 2000 158.09925 158.09925 -14.380532 -14.380532 333.67384 333.67384 154430.32 154430.32 2472.1373 2472.1373 Loop time of 20.0146 on 1 procs for 1000 steps with 4000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.964 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.741 | 18.741 | 18.741 | 0.0 | 93.64 Neigh | 0.79254 | 0.79254 | 0.79254 | 0.0 | 3.96 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31703 | 0.31703 | 0.31703 | 0.0 | 1.58 Other | | 0.03844 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365420 ave 365420 max 365420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365420 Ave neighs/atom = 91.355 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 158.09925 158.09925 -14.380532 -14.380532 333.67384 333.67384 154430.32 154430.32 2472.1373 2472.1373 3000 158.7403 158.7403 -12.957355 -12.957355 332.16075 332.16075 198713.16 198713.16 1556.3924 1556.3924 Loop time of 15.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.412 hours/ns, 62.954 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.751 | 14.751 | 14.751 | 0.0 | 92.86 Neigh | 0.64177 | 0.64177 | 0.64177 | 0.0 | 4.04 Comm | 0.061219 | 0.061219 | 0.061219 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37261 | 0.37261 | 0.37261 | 0.0 | 2.35 Other | | 0.05782 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379 ave 5379 max 5379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283952 ave 283952 max 283952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283952 Ave neighs/atom = 70.988 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 158.7403 158.7403 -12.957355 -12.957355 332.16075 332.16075 198713.16 198713.16 1556.3924 1556.3924 4000 160.16087 160.16087 -11.315791 -11.315791 331.73322 331.73322 249081.19 249081.19 1089.2583 1089.2583 Loop time of 12.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 6.996 ns/day, 3.430 hours/ns, 80.976 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.264 | 11.264 | 11.264 | 0.0 | 91.21 Neigh | 0.5007 | 0.5007 | 0.5007 | 0.0 | 4.05 Comm | 0.1376 | 0.1376 | 0.1376 | 0.0 | 1.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40971 | 0.40971 | 0.40971 | 0.0 | 3.32 Other | | 0.0373 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4805 ave 4805 max 4805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225582 ave 225582 max 225582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225582 Ave neighs/atom = 56.3955 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 160.16087 160.16087 -11.315791 -11.315791 331.73322 331.73322 249081.19 249081.19 1089.2583 1089.2583 5000 164.44159 164.44159 -9.7445181 -9.7445181 336.97483 336.97483 307252.53 307252.53 812.18323 812.18323 Loop time of 10.3687 on 1 procs for 1000 steps with 4000 atoms Performance: 8.333 ns/day, 2.880 hours/ns, 96.444 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3841 | 9.3841 | 9.3841 | 0.0 | 90.50 Neigh | 0.44088 | 0.44088 | 0.44088 | 0.0 | 4.25 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 1.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35305 | 0.35305 | 0.35305 | 0.0 | 3.40 Other | | 0.05673 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4397 ave 4397 max 4397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181550 ave 181550 max 181550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181550 Ave neighs/atom = 45.3875 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.537039050386, Press = 832.220910710148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 164.44159 164.44159 -9.7445181 -9.7445181 336.97483 336.97483 307252.53 307252.53 812.18323 812.18323 6000 163.09624 163.09624 -7.8708842 -7.8708842 330.7475 330.7475 374747.49 374747.49 626.09261 626.09261 Loop time of 8.56332 on 1 procs for 1000 steps with 4000 atoms Performance: 10.090 ns/day, 2.379 hours/ns, 116.777 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7996 | 7.7996 | 7.7996 | 0.0 | 91.08 Neigh | 0.35587 | 0.35587 | 0.35587 | 0.0 | 4.16 Comm | 0.031717 | 0.031717 | 0.031717 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 3.85 Other | | 0.04653 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4033 ave 4033 max 4033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148908 ave 148908 max 148908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148908 Ave neighs/atom = 37.227 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348934276121, Press = 729.254746888273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 163.09624 163.09624 -7.8708842 -7.8708842 330.7475 330.7475 374747.49 374747.49 626.09261 626.09261 7000 165.09522 165.09522 -6.9589386 -6.9589386 332.85044 332.85044 453445.37 453445.37 484.79229 484.79229 Loop time of 7.42993 on 1 procs for 1000 steps with 4000 atoms Performance: 11.629 ns/day, 2.064 hours/ns, 134.591 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5215 | 6.5215 | 6.5215 | 0.0 | 87.77 Neigh | 0.40648 | 0.40648 | 0.40648 | 0.0 | 5.47 Comm | 0.079689 | 0.079689 | 0.079689 | 0.0 | 1.07 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.38818 | 0.38818 | 0.38818 | 0.0 | 5.22 Other | | 0.03403 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3795 ave 3795 max 3795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122936 ave 122936 max 122936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122936 Ave neighs/atom = 30.734 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102716345857, Press = 647.845787047046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 165.09522 165.09522 -6.9589386 -6.9589386 332.85044 332.85044 453445.37 453445.37 484.79229 484.79229 8000 167.14004 167.14004 -5.8549689 -5.8549689 334.67058 334.67058 545177.17 545177.17 393.2899 393.2899 Loop time of 6.24099 on 1 procs for 1000 steps with 4000 atoms Performance: 13.844 ns/day, 1.734 hours/ns, 160.231 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3573 | 5.3573 | 5.3573 | 0.0 | 85.84 Neigh | 0.3171 | 0.3171 | 0.3171 | 0.0 | 5.08 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 2.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38361 | 0.38361 | 0.38361 | 0.0 | 6.15 Other | | 0.0354 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3493 ave 3493 max 3493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102166 ave 102166 max 102166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102166 Ave neighs/atom = 25.5415 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.204680774604, Press = 581.273464072184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 167.14004 167.14004 -5.8549689 -5.8549689 334.67058 334.67058 545177.17 545177.17 393.2899 393.2899 9000 167.88938 167.88938 -4.9070419 -4.9070419 334.2864 334.2864 652496.22 652496.22 321.29392 321.29392 Loop time of 5.91361 on 1 procs for 1000 steps with 4000 atoms Performance: 14.610 ns/day, 1.643 hours/ns, 169.101 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0034 | 5.0034 | 5.0034 | 0.0 | 84.61 Neigh | 0.39166 | 0.39166 | 0.39166 | 0.0 | 6.62 Comm | 0.086493 | 0.086493 | 0.086493 | 0.0 | 1.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37624 | 0.37624 | 0.37624 | 0.0 | 6.36 Other | | 0.05579 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85674 ave 85674 max 85674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85674 Ave neighs/atom = 21.4185 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.242778492637, Press = 526.279711684154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 167.88938 167.88938 -4.9070419 -4.9070419 334.2864 334.2864 652496.22 652496.22 321.29392 321.29392 10000 168.59758 168.59758 -4.1339726 -4.1339726 334.16091 334.16091 778969.16 778969.16 263.45173 263.45173 Loop time of 5.38214 on 1 procs for 1000 steps with 4000 atoms Performance: 16.053 ns/day, 1.495 hours/ns, 185.800 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.682 | 4.682 | 4.682 | 0.0 | 86.99 Neigh | 0.25989 | 0.25989 | 0.25989 | 0.0 | 4.83 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.39959 | 0.39959 | 0.39959 | 0.0 | 7.42 Other | | 0.01552 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71274 ave 71274 max 71274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71274 Ave neighs/atom = 17.8185 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.280357071556, Press = 480.299772660645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 168.59758 168.59758 -4.1339726 -4.1339726 334.16091 334.16091 778969.16 778969.16 263.45173 263.45173 11000 167.69967 167.69967 -3.2694539 -3.2694539 330.75137 330.75137 926105.19 926105.19 215.91284 215.91284 Loop time of 4.38698 on 1 procs for 1000 steps with 4000 atoms Performance: 19.695 ns/day, 1.219 hours/ns, 227.947 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4363 | 3.4363 | 3.4363 | 0.0 | 78.33 Neigh | 0.2913 | 0.2913 | 0.2913 | 0.0 | 6.64 Comm | 0.083682 | 0.083682 | 0.083682 | 0.0 | 1.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46086 | 0.46086 | 0.46086 | 0.0 | 10.51 Other | | 0.1148 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2805 ave 2805 max 2805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60212 ave 60212 max 60212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60212 Ave neighs/atom = 15.053 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94078301392, Press = 440.518918846433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 167.69967 167.69967 -3.2694539 -3.2694539 330.75137 330.75137 926105.19 926105.19 215.91284 215.91284 12000 167.54617 167.54617 -3.2179932 -3.2179932 330.35485 330.35485 1098592.3 1098592.3 176.52129 176.52129 Loop time of 3.98548 on 1 procs for 1000 steps with 4000 atoms Performance: 21.679 ns/day, 1.107 hours/ns, 250.911 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.196 | 3.196 | 3.196 | 0.0 | 80.19 Neigh | 0.2448 | 0.2448 | 0.2448 | 0.0 | 6.14 Comm | 0.062648 | 0.062648 | 0.062648 | 0.0 | 1.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44711 | 0.44711 | 0.44711 | 0.0 | 11.22 Other | | 0.03492 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50290 ave 50290 max 50290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50290 Ave neighs/atom = 12.5725 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727149727696, Press = 406.180740150548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 167.54617 167.54617 -3.2179932 -3.2179932 330.35485 330.35485 1098592.3 1098592.3 176.52129 176.52129 13000 168.7579 168.7579 -1.9048947 -1.9048947 330.15875 330.15875 1300526 1300526 153.31236 153.31236 Loop time of 3.51851 on 1 procs for 1000 steps with 4000 atoms Performance: 24.556 ns/day, 0.977 hours/ns, 284.211 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6722 | 2.6722 | 2.6722 | 0.0 | 75.95 Neigh | 0.25668 | 0.25668 | 0.25668 | 0.0 | 7.29 Comm | 0.06101 | 0.06101 | 0.06101 | 0.0 | 1.73 Output | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.57 Modify | 0.47432 | 0.47432 | 0.47432 | 0.0 | 13.48 Other | | 0.03418 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2430 ave 2430 max 2430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42928 ave 42928 max 42928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42928 Ave neighs/atom = 10.732 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543279595505, Press = 376.240522297283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.323 | 6.323 | 6.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 168.7579 168.7579 -1.9048947 -1.9048947 330.15875 330.15875 1300526 1300526 153.31236 153.31236 14000 168.97858 168.97858 -1.6929833 -1.6929833 330.17571 330.17571 1537852.4 1537852.4 126.59648 126.59648 Loop time of 3.57078 on 1 procs for 1000 steps with 4000 atoms Performance: 24.196 ns/day, 0.992 hours/ns, 280.050 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8023 | 2.8023 | 2.8023 | 0.0 | 78.48 Neigh | 0.21707 | 0.21707 | 0.21707 | 0.0 | 6.08 Comm | 0.040612 | 0.040612 | 0.040612 | 0.0 | 1.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.45645 | 0.45645 | 0.45645 | 0.0 | 12.78 Other | | 0.05433 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2334 ave 2334 max 2334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36236 ave 36236 max 36236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36236 Ave neighs/atom = 9.059 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.44114260412, Press = 349.985884869643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 168.97858 168.97858 -1.6929833 -1.6929833 330.17571 330.17571 1537852.4 1537852.4 126.59648 126.59648 15000 169.92846 169.92846 -1.6889556 -1.6889556 332.00553 332.00553 1816561.6 1816561.6 106.1447 106.1447 Loop time of 2.82246 on 1 procs for 1000 steps with 4000 atoms Performance: 30.612 ns/day, 0.784 hours/ns, 354.301 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1254 | 2.1254 | 2.1254 | 0.0 | 75.30 Neigh | 0.21292 | 0.21292 | 0.21292 | 0.0 | 7.54 Comm | 0.078962 | 0.078962 | 0.078962 | 0.0 | 2.80 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39163 | 0.39163 | 0.39163 | 0.0 | 13.88 Other | | 0.01357 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2176 ave 2176 max 2176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30802 ave 30802 max 30802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30802 Ave neighs/atom = 7.7005 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.461539956871, Press = 326.768360143429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 169.92846 169.92846 -1.6889556 -1.6889556 332.00553 332.00553 1816561.6 1816561.6 106.1447 106.1447 16000 169.9104 169.9104 -1.2445469 -1.2445469 331.11084 331.11084 2143129.6 2143129.6 89.256626 89.256626 Loop time of 2.60372 on 1 procs for 1000 steps with 4000 atoms Performance: 33.183 ns/day, 0.723 hours/ns, 384.065 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9328 | 1.9328 | 1.9328 | 0.0 | 74.23 Neigh | 0.10579 | 0.10579 | 0.10579 | 0.0 | 4.06 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.98 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48579 | 0.48579 | 0.48579 | 0.0 | 18.66 Other | | 0.05387 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2049 ave 2049 max 2049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26056 ave 26056 max 26056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26056 Ave neighs/atom = 6.514 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.495046136832, Press = 306.086368786647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 169.9104 169.9104 -1.2445469 -1.2445469 331.11084 331.11084 2143129.6 2143129.6 89.256626 89.256626 17000 170.68945 170.68945 -1.2657394 -1.2657394 332.65898 332.65898 2526464.9 2526464.9 74.949971 74.949971 Loop time of 2.62505 on 1 procs for 1000 steps with 4000 atoms Performance: 32.914 ns/day, 0.729 hours/ns, 380.946 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.056 | 2.056 | 2.056 | 0.0 | 78.32 Neigh | 0.14021 | 0.14021 | 0.14021 | 0.0 | 5.34 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 1.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33748 | 0.33748 | 0.33748 | 0.0 | 12.86 Other | | 0.05385 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1875 ave 1875 max 1875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22080 ave 22080 max 22080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22080 Ave neighs/atom = 5.52 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.49663532077, Press = 287.566793407153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 170.68945 170.68945 -1.2657394 -1.2657394 332.65898 332.65898 2526464.9 2526464.9 74.949971 74.949971 18000 171.08833 171.08833 -1.0499928 -1.0499928 333.01325 333.01325 2975111.2 2975111.2 63.739079 63.739079 Loop time of 2.09448 on 1 procs for 1000 steps with 4000 atoms Performance: 41.251 ns/day, 0.582 hours/ns, 477.446 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 73.85 Neigh | 0.14154 | 0.14154 | 0.14154 | 0.0 | 6.76 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 0.77 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35611 | 0.35611 | 0.35611 | 0.0 | 17.00 Other | | 0.03393 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1683 ave 1683 max 1683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18682 ave 18682 max 18682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18682 Ave neighs/atom = 4.6705 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.512655829338, Press = 270.893523050694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 171.08833 171.08833 -1.0499928 -1.0499928 333.01325 333.01325 2975111.2 2975111.2 63.739079 63.739079 19000 171.47892 171.47892 -0.72253323 -0.72253323 333.13539 333.13539 3503183.5 3503183.5 54.093499 54.093499 Loop time of 2.28953 on 1 procs for 1000 steps with 4000 atoms Performance: 37.737 ns/day, 0.636 hours/ns, 436.770 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5541 | 1.5541 | 1.5541 | 0.0 | 67.88 Neigh | 0.23659 | 0.23659 | 0.23659 | 0.0 | 10.33 Comm | 0.069964 | 0.069964 | 0.069964 | 0.0 | 3.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41562 | 0.41562 | 0.41562 | 0.0 | 18.15 Other | | 0.0132 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1582 ave 1582 max 1582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16036 ave 16036 max 16036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16036 Ave neighs/atom = 4.009 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666149961886, Press = 255.855595239577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 171.47892 171.47892 -0.72253323 -0.72253323 333.13539 333.13539 3503183.5 3503183.5 54.093499 54.093499 20000 173.0009 173.0009 -0.71643467 -0.71643467 336.06797 336.06797 4120011.3 4120011.3 46.163064 46.163064 Loop time of 1.79404 on 1 procs for 1000 steps with 4000 atoms Performance: 48.159 ns/day, 0.498 hours/ns, 557.400 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 67.63 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 8.25 Comm | 0.084708 | 0.084708 | 0.084708 | 0.0 | 4.72 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33464 | 0.33464 | 0.33464 | 0.0 | 18.65 Other | | 0.01345 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1511 ave 1511 max 1511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13448 ave 13448 max 13448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13448 Ave neighs/atom = 3.362 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764895574916, Press = 242.200598409983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 173.0009 173.0009 -0.71643467 -0.71643467 336.06797 336.06797 4120011.3 4120011.3 46.163064 46.163064 21000 172.4397 172.4397 -0.64130052 -0.64130052 334.83694 334.83694 4841312.4 4841312.4 38.770555 38.770555 Loop time of 1.89072 on 1 procs for 1000 steps with 4000 atoms Performance: 45.697 ns/day, 0.525 hours/ns, 528.900 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 71.05 Neigh | 0.1674 | 0.1674 | 0.1674 | 0.0 | 8.85 Comm | 0.034169 | 0.034169 | 0.034169 | 0.0 | 1.81 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31238 | 0.31238 | 0.31238 | 0.0 | 16.52 Other | | 0.03342 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1479 ave 1479 max 1479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11500 ave 11500 max 11500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11500 Ave neighs/atom = 2.875 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.774328856305, Press = 229.763749404652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 172.4397 172.4397 -0.64130052 -0.64130052 334.83694 334.83694 4841312.4 4841312.4 38.770555 38.770555 22000 170.37571 170.37571 -0.74185206 -0.74185206 331.03853 331.03853 5685780 5685780 32.304762 32.304762 Loop time of 1.59659 on 1 procs for 1000 steps with 4000 atoms Performance: 54.115 ns/day, 0.443 hours/ns, 626.336 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 62.84 Neigh | 0.14307 | 0.14307 | 0.14307 | 0.0 | 8.96 Comm | 0.023796 | 0.023796 | 0.023796 | 0.0 | 1.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37238 | 0.37238 | 0.37238 | 0.0 | 23.32 Other | | 0.05398 | | | 3.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1393 ave 1393 max 1393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9846 ave 9846 max 9846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9846 Ave neighs/atom = 2.4615 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806062415354, Press = 218.411855128088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 170.37571 170.37571 -0.74185206 -0.74185206 331.03853 331.03853 5685780 5685780 32.304762 32.304762 23000 171.5604 171.5604 -0.4759543 -0.4759543 332.816 332.816 6670856 6670856 27.897769 27.897769 Loop time of 1.50332 on 1 procs for 1000 steps with 4000 atoms Performance: 57.473 ns/day, 0.418 hours/ns, 665.194 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 71.15 Neigh | 0.064627 | 0.064627 | 0.064627 | 0.0 | 4.30 Comm | 0.013514 | 0.013514 | 0.013514 | 0.0 | 0.90 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34239 | 0.34239 | 0.34239 | 0.0 | 22.78 Other | | 0.01307 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8380 ave 8380 max 8380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8380 Ave neighs/atom = 2.095 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797242693293, Press = 208.013131262389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 171.5604 171.5604 -0.4759543 -0.4759543 332.816 332.816 6670856 6670856 27.897769 27.897769 24000 171.79867 171.79867 -0.25754262 -0.25754262 332.8544 332.8544 7825333.2 7825333.2 23.859305 23.859305 Loop time of 1.70955 on 1 procs for 1000 steps with 4000 atoms Performance: 50.540 ns/day, 0.475 hours/ns, 584.949 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 65.00 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 7.78 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 0.77 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4191 | 0.4191 | 0.4191 | 0.0 | 24.52 Other | | 0.03313 | | | 1.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7286 ave 7286 max 7286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7286 Ave neighs/atom = 1.8215 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.823612607522, Press = 198.470317899271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.652 | 6.652 | 6.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 171.79867 171.79867 -0.25754262 -0.25754262 332.8544 332.8544 7825333.2 7825333.2 23.859305 23.859305 25000 173.34211 173.34211 -0.3569508 -0.3569508 336.03261 336.03261 9178512 9178512 20.439455 20.439455 Loop time of 1.57578 on 1 procs for 1000 steps with 4000 atoms Performance: 54.830 ns/day, 0.438 hours/ns, 634.607 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88288 | 0.88288 | 0.88288 | 0.0 | 56.03 Neigh | 0.14092 | 0.14092 | 0.14092 | 0.0 | 8.94 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 2.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50636 | 0.50636 | 0.50636 | 0.0 | 32.13 Other | | 0.01279 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1161 ave 1161 max 1161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6232 ave 6232 max 6232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6232 Ave neighs/atom = 1.558 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868033262212, Press = 189.690453164155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 173.34211 173.34211 -0.3569508 -0.3569508 336.03261 336.03261 9178512 9178512 20.439455 20.439455 26000 173.78516 173.78516 -0.33470067 -0.33470067 336.84668 336.84668 10762341 10762341 17.355963 17.355963 Loop time of 1.509 on 1 procs for 1000 steps with 4000 atoms Performance: 57.256 ns/day, 0.419 hours/ns, 662.690 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92062 | 0.92062 | 0.92062 | 0.0 | 61.01 Neigh | 0.1677 | 0.1677 | 0.1677 | 0.0 | 11.11 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 2.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37566 | 0.37566 | 0.37566 | 0.0 | 24.89 Other | | 0.01269 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935565567307, Press = 181.589406597365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 173.78516 173.78516 -0.33470067 -0.33470067 336.84668 336.84668 10762341 10762341 17.355963 17.355963 27000 172.50594 172.50594 -0.3402477 -0.3402477 334.38266 334.38266 12607854 12607854 14.683789 14.683789 Loop time of 1.53645 on 1 procs for 1000 steps with 4000 atoms Performance: 56.234 ns/day, 0.427 hours/ns, 650.853 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94673 | 0.94673 | 0.94673 | 0.0 | 61.62 Neigh | 0.12739 | 0.12739 | 0.12739 | 0.0 | 8.29 Comm | 0.011642 | 0.011642 | 0.011642 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41805 | 0.41805 | 0.41805 | 0.0 | 27.21 Other | | 0.0326 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1043 ave 1043 max 1043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4540 ave 4540 max 4540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4540 Ave neighs/atom = 1.135 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907942447079, Press = 174.09161302006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 172.50594 172.50594 -0.3402477 -0.3402477 334.38266 334.38266 12607854 12607854 14.683789 14.683789 28000 168.25773 168.25773 -0.30267619 -0.30267619 326.09154 326.09154 14766970 14766970 12.217303 12.217303 Loop time of 1.45435 on 1 procs for 1000 steps with 4000 atoms Performance: 59.408 ns/day, 0.404 hours/ns, 687.593 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86933 | 0.86933 | 0.86933 | 0.0 | 59.77 Neigh | 0.10832 | 0.10832 | 0.10832 | 0.0 | 7.45 Comm | 0.011187 | 0.011187 | 0.011187 | 0.0 | 0.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45312 | 0.45312 | 0.45312 | 0.0 | 31.16 Other | | 0.01237 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 993 ave 993 max 993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927268951739, Press = 167.142515393164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 168.25773 168.25773 -0.30267619 -0.30267619 326.09154 326.09154 14766970 14766970 12.217303 12.217303 29000 172.70085 172.70085 -0.13588621 -0.13588621 334.36439 334.36439 17285728 17285728 10.755861 10.755861 Loop time of 1.30221 on 1 procs for 1000 steps with 4000 atoms Performance: 66.349 ns/day, 0.362 hours/ns, 767.925 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68045 | 0.68045 | 0.68045 | 0.0 | 52.25 Neigh | 0.14661 | 0.14661 | 0.14661 | 0.0 | 11.26 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39201 | 0.39201 | 0.39201 | 0.0 | 30.10 Other | | 0.0723 | | | 5.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 941 ave 941 max 941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3266 Ave neighs/atom = 0.8165 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927766834865, Press = 160.68715616556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 172.70085 172.70085 -0.13588621 -0.13588621 334.36439 334.36439 17285728 17285728 10.755861 10.755861 30000 173.48426 173.48426 -0.15187067 -0.15187067 335.91086 335.91086 20231047 20231047 9.2035687 9.2035687 Loop time of 1.40568 on 1 procs for 1000 steps with 4000 atoms Performance: 61.465 ns/day, 0.390 hours/ns, 711.401 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88168 | 0.88168 | 0.88168 | 0.0 | 62.72 Neigh | 0.10887 | 0.10887 | 0.10887 | 0.0 | 7.74 Comm | 0.010363 | 0.010363 | 0.010363 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39267 | 0.39267 | 0.39267 | 0.0 | 27.93 Other | | 0.01206 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2676 ave 2676 max 2676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2676 Ave neighs/atom = 0.669 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929651943881, Press = 154.679270747312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.278 | 7.278 | 7.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 173.48426 173.48426 -0.15187067 -0.15187067 335.91086 335.91086 20231047 20231047 9.2035687 9.2035687 31000 171.5011 171.5011 -0.13538731 -0.13538731 332.04243 332.04243 23666966 23666966 7.7697718 7.7697718 Loop time of 1.31951 on 1 procs for 1000 steps with 4000 atoms Performance: 65.479 ns/day, 0.367 hours/ns, 757.856 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75072 | 0.75072 | 0.75072 | 0.0 | 56.89 Neigh | 0.091989 | 0.091989 | 0.091989 | 0.0 | 6.97 Comm | 0.090316 | 0.090316 | 0.090316 | 0.0 | 6.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37443 | 0.37443 | 0.37443 | 0.0 | 28.38 Other | | 0.01202 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2374 ave 2374 max 2374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2374 Ave neighs/atom = 0.5935 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916191008273, Press = 149.0756203632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.5011 171.5011 -0.13538731 -0.13538731 332.04243 332.04243 23666966 23666966 7.7697718 7.7697718 32000 168.88538 168.88538 -0.095833616 -0.095833616 326.90561 326.90561 27686309 27686309 6.5555346 6.5555346 Loop time of 1.17852 on 1 procs for 1000 steps with 4000 atoms Performance: 73.312 ns/day, 0.327 hours/ns, 848.524 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67832 | 0.67832 | 0.67832 | 0.0 | 57.56 Neigh | 0.14917 | 0.14917 | 0.14917 | 0.0 | 12.66 Comm | 0.0094552 | 0.0094552 | 0.0094552 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30973 | 0.30973 | 0.30973 | 0.0 | 26.28 Other | | 0.03181 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 751 ave 751 max 751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2020 Ave neighs/atom = 0.505 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919452428208, Press = 143.840872495089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.539 | 7.539 | 7.539 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 168.88538 168.88538 -0.095833616 -0.095833616 326.90561 326.90561 27686309 27686309 6.5555346 6.5555346 33000 172.26352 172.26352 -0.096473581 -0.096473581 333.44209 333.44209 32367261 32367261 5.6983809 5.6983809 Loop time of 1.43382 on 1 procs for 1000 steps with 4000 atoms Performance: 60.258 ns/day, 0.398 hours/ns, 697.436 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74538 | 0.74538 | 0.74538 | 0.0 | 51.99 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 10.68 Comm | 0.029552 | 0.029552 | 0.029552 | 0.0 | 2.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41365 | 0.41365 | 0.41365 | 0.0 | 28.85 Other | | 0.09204 | | | 6.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732 Ave neighs/atom = 0.433 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.914770918172, Press = 138.941208956172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 172.26352 172.26352 -0.096473581 -0.096473581 333.44209 333.44209 32367261 32367261 5.6983809 5.6983809 34000 171.37698 171.37698 -0.08802682 -0.08802682 331.71068 331.71068 37842871 37842871 4.8537853 4.8537853 Loop time of 1.41965 on 1 procs for 1000 steps with 4000 atoms Performance: 60.860 ns/day, 0.394 hours/ns, 704.401 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7432 | 0.7432 | 0.7432 | 0.0 | 52.35 Neigh | 0.18958 | 0.18958 | 0.18958 | 0.0 | 13.35 Comm | 0.0090892 | 0.0090892 | 0.0090892 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44566 | 0.44566 | 0.44566 | 0.0 | 31.39 Other | | 0.03208 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 675 ave 675 max 675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1446 Ave neighs/atom = 0.3615 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920112328783, Press = 134.347777827611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.972 | 7.972 | 7.972 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 171.37698 171.37698 -0.08802682 -0.08802682 331.71068 331.71068 37842871 37842871 4.8537853 4.8537853 35000 172.71938 172.71938 -0.068520235 -0.068520235 334.26991 334.26991 44227837 44227837 4.1836644 4.1836644 Loop time of 1.27144 on 1 procs for 1000 steps with 4000 atoms Performance: 67.955 ns/day, 0.353 hours/ns, 786.512 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65368 | 0.65368 | 0.65368 | 0.0 | 51.41 Neigh | 0.099406 | 0.099406 | 0.099406 | 0.0 | 7.82 Comm | 0.029211 | 0.029211 | 0.029211 | 0.0 | 2.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.47683 | 0.47683 | 0.47683 | 0.0 | 37.50 Other | | 0.01228 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1318 ave 1318 max 1318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1318 Ave neighs/atom = 0.3295 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932169447664, Press = 130.034193643729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.71938 172.71938 -0.068520235 -0.068520235 334.26991 334.26991 44227837 44227837 4.1836644 4.1836644 36000 174.0276 174.0276 -0.090038673 -0.090038673 336.84238 336.84238 51678399 51678399 3.598296 3.598296 Loop time of 1.29806 on 1 procs for 1000 steps with 4000 atoms Performance: 66.561 ns/day, 0.361 hours/ns, 770.382 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67611 | 0.67611 | 0.67611 | 0.0 | 52.09 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 12.73 Comm | 0.009069 | 0.009069 | 0.009069 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41567 | 0.41567 | 0.41567 | 0.0 | 32.02 Other | | 0.03187 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1172 Ave neighs/atom = 0.293 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938668666706, Press = 125.977063201057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 174.0276 174.0276 -0.090038673 -0.090038673 336.84238 336.84238 51678399 51678399 3.598296 3.598296 37000 173.67409 173.67409 -0.044869952 -0.044869952 336.07112 336.07112 60368147 60368147 3.0781191 3.0781191 Loop time of 1.09124 on 1 procs for 1000 steps with 4000 atoms Performance: 79.176 ns/day, 0.303 hours/ns, 916.390 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56753 | 0.56753 | 0.56753 | 0.0 | 52.01 Neigh | 0.16918 | 0.16918 | 0.16918 | 0.0 | 15.50 Comm | 0.0086832 | 0.0086832 | 0.0086832 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31428 | 0.31428 | 0.31428 | 0.0 | 28.80 Other | | 0.03153 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1048 Ave neighs/atom = 0.262 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941858995165, Press = 122.155320317138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.92 | 8.92 | 8.92 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 173.67409 173.67409 -0.044869952 -0.044869952 336.07112 336.07112 60368147 60368147 3.0781191 3.0781191 38000 174.43318 174.43318 -0.033735472 -0.033735472 337.51808 337.51808 70475371 70475371 2.6484588 2.6484588 Loop time of 1.12408 on 1 procs for 1000 steps with 4000 atoms Performance: 76.863 ns/day, 0.312 hours/ns, 889.618 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64212 | 0.64212 | 0.64212 | 0.0 | 57.12 Neigh | 0.18708 | 0.18708 | 0.18708 | 0.0 | 16.64 Comm | 0.008605 | 0.008605 | 0.008605 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27464 | 0.27464 | 0.27464 | 0.0 | 24.43 Other | | 0.01161 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 566 ave 566 max 566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89114536805, Press = 118.549794238607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 174.43318 174.43318 -0.033735472 -0.033735472 337.51808 337.51808 70475371 70475371 2.6484588 2.6484588 39000 173.49865 173.49865 -0.046220898 -0.046220898 335.73431 335.73431 82278724 82278724 2.2537809 2.2537809 Loop time of 1.17728 on 1 procs for 1000 steps with 4000 atoms Performance: 73.390 ns/day, 0.327 hours/ns, 849.417 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56229 | 0.56229 | 0.56229 | 0.0 | 47.76 Neigh | 0.26683 | 0.26683 | 0.26683 | 0.0 | 22.67 Comm | 0.0086255 | 0.0086255 | 0.0086255 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32777 | 0.32777 | 0.32777 | 0.0 | 27.84 Other | | 0.01173 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 538 ave 538 max 538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676 Ave neighs/atom = 0.169 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 82278723.5263244 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:02:57