# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.292160376906395*${_u_distance} variable latticeconst_converted equal 5.292160376906395*1 lattice fcc ${latticeconst_converted} lattice fcc 5.29216037690639 Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000471115 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 148217.331689156 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 148217.331689156*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 148217.331689156 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -121.15997 -121.15997 -283.03075 -283.03075 313.15 313.15 148217.33 148217.33 1166.51 1166.51 1000 14.759277 14.759277 -138.93431 -138.93431 297.33067 297.33067 210303.58 210303.58 2091.2838 2091.2838 Loop time of 21.5708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.992 hours/ns, 46.359 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.523 | 20.523 | 20.523 | 0.0 | 95.14 Neigh | 0.49971 | 0.49971 | 0.49971 | 0.0 | 2.32 Comm | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.55 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40182 | 0.40182 | 0.40182 | 0.0 | 1.86 Other | | 0.02818 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369212 ave 369212 max 369212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369212 Ave neighs/atom = 92.303 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 14.759277 14.759277 -138.93431 -138.93431 297.33067 297.33067 210303.58 210303.58 2091.2838 2091.2838 2000 56.713537 56.713537 -103.6871 -103.6871 310.30592 310.30592 281299.1 281299.1 1022.2078 1022.2078 Loop time of 14.102 on 1 procs for 1000 steps with 4000 atoms Performance: 6.127 ns/day, 3.917 hours/ns, 70.912 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 93.86 Neigh | 0.42382 | 0.42382 | 0.42382 | 0.0 | 3.01 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 1.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23707 | 0.23707 | 0.23707 | 0.0 | 1.68 Other | | 0.03763 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272498 ave 272498 max 272498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272498 Ave neighs/atom = 68.1245 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 56.713537 56.713537 -103.6871 -103.6871 310.30592 310.30592 281299.1 281299.1 1022.2078 1022.2078 3000 80.402143 80.402143 -82.775481 -82.775481 315.67818 315.67818 354694.57 354694.57 652.11709 652.11709 Loop time of 12.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 7.139 ns/day, 3.362 hours/ns, 82.630 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.191 | 11.191 | 11.191 | 0.0 | 92.47 Neigh | 0.37367 | 0.37367 | 0.37367 | 0.0 | 3.09 Comm | 0.076271 | 0.076271 | 0.076271 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44345 | 0.44345 | 0.44345 | 0.0 | 3.66 Other | | 0.01743 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216166 ave 216166 max 216166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216166 Ave neighs/atom = 54.0415 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 80.402143 80.402143 -82.775481 -82.775481 315.67818 315.67818 354694.57 354694.57 652.11709 652.11709 4000 96.010229 96.010229 -67.036667 -67.036667 315.42528 315.42528 434778.02 434778.02 473.17072 473.17072 Loop time of 10.1116 on 1 procs for 1000 steps with 4000 atoms Performance: 8.545 ns/day, 2.809 hours/ns, 98.896 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3976 | 9.3976 | 9.3976 | 0.0 | 92.94 Neigh | 0.33917 | 0.33917 | 0.33917 | 0.0 | 3.35 Comm | 0.033195 | 0.033195 | 0.033195 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32462 | 0.32462 | 0.32462 | 0.0 | 3.21 Other | | 0.01695 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4372 ave 4372 max 4372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177706 ave 177706 max 177706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177706 Ave neighs/atom = 44.4265 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 96.010229 96.010229 -67.036667 -67.036667 315.42528 315.42528 434778.02 434778.02 473.17072 473.17072 5000 105.59056 105.59056 -55.541783 -55.541783 311.72145 311.72145 524439.59 524439.59 369.70163 369.70163 Loop time of 9.02715 on 1 procs for 1000 steps with 4000 atoms Performance: 9.571 ns/day, 2.508 hours/ns, 110.777 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3034 | 8.3034 | 8.3034 | 0.0 | 91.98 Neigh | 0.32462 | 0.32462 | 0.32462 | 0.0 | 3.60 Comm | 0.050713 | 0.050713 | 0.050713 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3118 | 0.3118 | 0.3118 | 0.0 | 3.45 Other | | 0.03665 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4066 ave 4066 max 4066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 146442 ave 146442 max 146442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146442 Ave neighs/atom = 36.6105 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24819582509, Press = 366.293612211328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 105.59056 105.59056 -55.541783 -55.541783 311.72145 311.72145 524439.59 524439.59 369.70163 369.70163 6000 117.78706 117.78706 -46.2225 -46.2225 317.28761 317.28761 630032.93 630032.93 295.02554 295.02554 Loop time of 7.28367 on 1 procs for 1000 steps with 4000 atoms Performance: 11.862 ns/day, 2.023 hours/ns, 137.293 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5049 | 6.5049 | 6.5049 | 0.0 | 89.31 Neigh | 0.26426 | 0.26426 | 0.26426 | 0.0 | 3.63 Comm | 0.048996 | 0.048996 | 0.048996 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42902 | 0.42902 | 0.42902 | 0.0 | 5.89 Other | | 0.03649 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3752 ave 3752 max 3752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 122646 ave 122646 max 122646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122646 Ave neighs/atom = 30.6615 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.020396439083, Press = 334.392047740358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 117.78706 117.78706 -46.2225 -46.2225 317.28761 317.28761 630032.93 630032.93 295.02554 295.02554 7000 125.20268 125.20268 -39.351353 -39.351353 318.34094 318.34094 753426.08 753426.08 243.1497 243.1497 Loop time of 6.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 14.091 ns/day, 1.703 hours/ns, 163.095 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4624 | 5.4624 | 5.4624 | 0.0 | 89.09 Neigh | 0.20125 | 0.20125 | 0.20125 | 0.0 | 3.28 Comm | 0.066704 | 0.066704 | 0.066704 | 0.0 | 1.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38506 | 0.38506 | 0.38506 | 0.0 | 6.28 Other | | 0.01591 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3471 ave 3471 max 3471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103080 ave 103080 max 103080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103080 Ave neighs/atom = 25.77 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.127709239834, Press = 302.913568089693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 125.20268 125.20268 -39.351353 -39.351353 318.34094 318.34094 753426.08 753426.08 243.1497 243.1497 8000 127.08653 127.08653 -33.478908 -33.478908 310.62472 310.62472 896229.28 896229.28 191.47715 191.47715 Loop time of 5.40934 on 1 procs for 1000 steps with 4000 atoms Performance: 15.972 ns/day, 1.503 hours/ns, 184.865 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.708 | 4.708 | 4.708 | 0.0 | 87.04 Neigh | 0.28466 | 0.28466 | 0.28466 | 0.0 | 5.26 Comm | 0.045124 | 0.045124 | 0.045124 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33551 | 0.33551 | 0.33551 | 0.0 | 6.20 Other | | 0.036 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3244 ave 3244 max 3244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87052 ave 87052 max 87052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87052 Ave neighs/atom = 21.763 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.152905628561, Press = 274.837732644495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 127.08653 127.08653 -33.478908 -33.478908 310.62472 310.62472 896229.28 896229.28 191.47715 191.47715 9000 131.28644 131.28644 -28.330705 -28.330705 308.79019 308.79019 1063446.2 1063446.2 159.96373 159.96373 Loop time of 4.68449 on 1 procs for 1000 steps with 4000 atoms Performance: 18.444 ns/day, 1.301 hours/ns, 213.470 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0497 | 4.0497 | 4.0497 | 0.0 | 86.45 Neigh | 0.24151 | 0.24151 | 0.24151 | 0.0 | 5.16 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33366 | 0.33366 | 0.33366 | 0.0 | 7.12 Other | | 0.03571 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73462 ave 73462 max 73462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73462 Ave neighs/atom = 18.3655 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.994878421787, Press = 251.464158364902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 131.28644 131.28644 -28.330705 -28.330705 308.79019 308.79019 1063446.2 1063446.2 159.96373 159.96373 10000 138.59088 138.59088 -23.660624 -23.660624 313.88654 313.88654 1260548.9 1260548.9 138.66554 138.66554 Loop time of 3.51445 on 1 procs for 1000 steps with 4000 atoms Performance: 24.584 ns/day, 0.976 hours/ns, 284.539 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0185 | 3.0185 | 3.0185 | 0.0 | 85.89 Neigh | 0.20853 | 0.20853 | 0.20853 | 0.0 | 5.93 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2457 | 0.2457 | 0.2457 | 0.0 | 6.99 Other | | 0.0189 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2922 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62016 ave 62016 max 62016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62016 Ave neighs/atom = 15.504 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957705293463, Press = 231.697437756363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 138.59088 138.59088 -23.660624 -23.660624 313.88654 313.88654 1260548.9 1260548.9 138.66554 138.66554 11000 141.61652 141.61652 -20.695503 -20.695503 314.00361 314.00361 1493463.9 1493463.9 117.88711 117.88711 Loop time of 3.68953 on 1 procs for 1000 steps with 4000 atoms Performance: 23.418 ns/day, 1.025 hours/ns, 271.037 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1351 | 3.1351 | 3.1351 | 0.0 | 84.97 Neigh | 0.17976 | 0.17976 | 0.17976 | 0.0 | 4.87 Comm | 0.023819 | 0.023819 | 0.023819 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3148 | 0.3148 | 0.3148 | 0.0 | 8.53 Other | | 0.03607 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2724 ave 2724 max 2724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52518 ave 52518 max 52518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52518 Ave neighs/atom = 13.1295 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.005467750342, Press = 214.61047119776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 141.61652 141.61652 -20.695503 -20.695503 314.00361 314.00361 1493463.9 1493463.9 117.88711 117.88711 12000 145.1392 145.1392 -17.296718 -17.296718 314.24329 314.24329 1767776.9 1767776.9 99.29196 99.29196 Loop time of 3.54214 on 1 procs for 1000 steps with 4000 atoms Performance: 24.392 ns/day, 0.984 hours/ns, 282.315 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8499 | 2.8499 | 2.8499 | 0.0 | 80.46 Neigh | 0.25241 | 0.25241 | 0.25241 | 0.0 | 7.13 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38443 | 0.38443 | 0.38443 | 0.0 | 10.85 Other | | 0.03484 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2542 ave 2542 max 2542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44336 ave 44336 max 44336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44336 Ave neighs/atom = 11.084 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.83592136532, Press = 199.470798459458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 145.1392 145.1392 -17.296718 -17.296718 314.24329 314.24329 1767776.9 1767776.9 99.29196 99.29196 13000 146.63748 146.63748 -14.708539 -14.708539 312.13481 312.13481 2088114.8 2088114.8 82.221524 82.221524 Loop time of 3.03475 on 1 procs for 1000 steps with 4000 atoms Performance: 28.470 ns/day, 0.843 hours/ns, 329.517 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4962 | 2.4962 | 2.4962 | 0.0 | 82.25 Neigh | 0.16251 | 0.16251 | 0.16251 | 0.0 | 5.36 Comm | 0.0198 | 0.0198 | 0.0198 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3014 | 0.3014 | 0.3014 | 0.0 | 9.93 Other | | 0.05481 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2441 ave 2441 max 2441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37650 ave 37650 max 37650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37650 Ave neighs/atom = 9.4125 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765224143829, Press = 185.895751086457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.63748 146.63748 -14.708539 -14.708539 312.13481 312.13481 2088114.8 2088114.8 82.221524 82.221524 14000 149.70657 149.70657 -12.573521 -12.573521 313.94185 313.94185 2463541.2 2463541.2 69.230058 69.230058 Loop time of 2.71985 on 1 procs for 1000 steps with 4000 atoms Performance: 31.766 ns/day, 0.756 hours/ns, 367.667 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.217 | 2.217 | 2.217 | 0.0 | 81.51 Neigh | 0.098643 | 0.098643 | 0.098643 | 0.0 | 3.63 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 1.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35014 | 0.35014 | 0.35014 | 0.0 | 12.87 Other | | 0.01476 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2285 ave 2285 max 2285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31488 ave 31488 max 31488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31488 Ave neighs/atom = 7.872 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840152671818, Press = 173.755916344841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 149.70657 149.70657 -12.573521 -12.573521 313.94185 313.94185 2463541.2 2463541.2 69.230058 69.230058 15000 153.1201 153.1201 -10.402276 -10.402276 316.34513 316.34513 2907705.8 2907705.8 59.692077 59.692077 Loop time of 2.65519 on 1 procs for 1000 steps with 4000 atoms Performance: 32.540 ns/day, 0.738 hours/ns, 376.621 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1162 | 2.1162 | 2.1162 | 0.0 | 79.70 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 5.16 Comm | 0.018674 | 0.018674 | 0.018674 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35512 | 0.35512 | 0.35512 | 0.0 | 13.37 Other | | 0.02809 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26832 ave 26832 max 26832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26832 Ave neighs/atom = 6.708 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.846193180892, Press = 162.938125891109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.497 | 5.497 | 5.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 153.1201 153.1201 -10.402276 -10.402276 316.34513 316.34513 2907705.8 2907705.8 59.692077 59.692077 16000 152.02415 152.02415 -8.9790117 -8.9790117 311.47153 311.47153 3427336.8 3427336.8 49.609104 49.609104 Loop time of 2.24968 on 1 procs for 1000 steps with 4000 atoms Performance: 38.405 ns/day, 0.625 hours/ns, 444.508 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 76.41 Neigh | 0.048572 | 0.048572 | 0.048572 | 0.0 | 2.16 Comm | 0.037145 | 0.037145 | 0.037145 | 0.0 | 1.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41105 | 0.41105 | 0.41105 | 0.0 | 18.27 Other | | 0.03397 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2037 ave 2037 max 2037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22916 ave 22916 max 22916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22916 Ave neighs/atom = 5.729 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.758084840256, Press = 153.146501687391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 152.02415 152.02415 -8.9790117 -8.9790117 311.47153 311.47153 3427336.8 3427336.8 49.609104 49.609104 17000 153.63955 153.63955 -7.7656827 -7.7656827 312.24936 312.24936 4038040.7 4038040.7 42.512748 42.512748 Loop time of 2.26059 on 1 procs for 1000 steps with 4000 atoms Performance: 38.220 ns/day, 0.628 hours/ns, 442.363 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 74.11 Neigh | 0.09881 | 0.09881 | 0.09881 | 0.0 | 4.37 Comm | 0.017715 | 0.017715 | 0.017715 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45455 | 0.45455 | 0.45455 | 0.0 | 20.11 Other | | 0.01421 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1902 ave 1902 max 1902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19594 ave 19594 max 19594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19594 Ave neighs/atom = 4.8985 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.671584061224, Press = 144.297607433908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 153.63955 153.63955 -7.7656827 -7.7656827 312.24936 312.24936 4038040.7 4038040.7 42.512748 42.512748 18000 154.81755 154.81755 -6.551543 -6.551543 312.17945 312.17945 4754116.4 4754116.4 35.88525 35.88525 Loop time of 2.03563 on 1 procs for 1000 steps with 4000 atoms Performance: 42.444 ns/day, 0.565 hours/ns, 491.248 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 72.51 Neigh | 0.067137 | 0.067137 | 0.067137 | 0.0 | 3.30 Comm | 0.056072 | 0.056072 | 0.056072 | 0.0 | 2.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42273 | 0.42273 | 0.42273 | 0.0 | 20.77 Other | | 0.0137 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1792 ave 1792 max 1792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16744 ave 16744 max 16744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16744 Ave neighs/atom = 4.186 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.714502975656, Press = 136.263733560042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.569 | 5.569 | 5.569 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 154.81755 154.81755 -6.551543 -6.551543 312.17945 312.17945 4754116.4 4754116.4 35.88525 35.88525 19000 155.29049 155.29049 -5.42309 -5.42309 310.91132 310.91132 5600161.2 5600161.2 30.692472 30.692472 Loop time of 1.98112 on 1 procs for 1000 steps with 4000 atoms Performance: 43.612 ns/day, 0.550 hours/ns, 504.766 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 65.00 Neigh | 0.10591 | 0.10591 | 0.10591 | 0.0 | 5.35 Comm | 0.075842 | 0.075842 | 0.075842 | 0.0 | 3.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47753 | 0.47753 | 0.47753 | 0.0 | 24.10 Other | | 0.03413 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14018 Ave neighs/atom = 3.5045 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804251735284, Press = 128.972805757923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 155.29049 155.29049 -5.42309 -5.42309 310.91132 310.91132 5600161.2 5600161.2 30.692472 30.692472 20000 158.0153 158.0153 -4.7777034 -4.7777034 314.9341 314.9341 6591808.9 6591808.9 26.070101 26.070101 Loop time of 1.74426 on 1 procs for 1000 steps with 4000 atoms Performance: 49.534 ns/day, 0.485 hours/ns, 573.311 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 74.55 Neigh | 0.083485 | 0.083485 | 0.083485 | 0.0 | 4.79 Comm | 0.014861 | 0.014861 | 0.014861 | 0.0 | 0.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33207 | 0.33207 | 0.33207 | 0.0 | 19.04 Other | | 0.01346 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1606 ave 1606 max 1606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11816 ave 11816 max 11816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11816 Ave neighs/atom = 2.954 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.834837628648, Press = 122.31000055598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 158.0153 158.0153 -4.7777034 -4.7777034 314.9341 314.9341 6591808.9 6591808.9 26.070101 26.070101 21000 155.08784 155.08784 -4.1891573 -4.1891573 308.13215 308.13215 7759316 7759316 21.742142 21.742142 Loop time of 1.66057 on 1 procs for 1000 steps with 4000 atoms Performance: 52.030 ns/day, 0.461 hours/ns, 602.204 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 70.02 Neigh | 0.08356 | 0.08356 | 0.08356 | 0.0 | 5.03 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 0.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38571 | 0.38571 | 0.38571 | 0.0 | 23.23 Other | | 0.01383 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10168 Ave neighs/atom = 2.542 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850309184451, Press = 116.214538653499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.08784 155.08784 -4.1891573 -4.1891573 308.13215 308.13215 7759316 7759316 21.742142 21.742142 22000 156.65605 156.65605 -3.6651677 -3.6651677 310.15227 310.15227 9124732.5 9124732.5 18.765087 18.765087 Loop time of 1.73338 on 1 procs for 1000 steps with 4000 atoms Performance: 49.845 ns/day, 0.481 hours/ns, 576.908 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 68.50 Neigh | 0.10244 | 0.10244 | 0.10244 | 0.0 | 5.91 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 21.68 Other | | 0.05391 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1402 ave 1402 max 1402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8642 ave 8642 max 8642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8642 Ave neighs/atom = 2.1605 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871591981285, Press = 110.616379606475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.708 | 5.708 | 5.708 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 156.65605 156.65605 -3.6651677 -3.6651677 310.15227 310.15227 9124732.5 9124732.5 18.765087 18.765087 23000 158.6457 158.6457 -2.9011115 -2.9011115 312.52326 312.52326 10736007 10736007 16.005467 16.005467 Loop time of 1.64141 on 1 procs for 1000 steps with 4000 atoms Performance: 52.638 ns/day, 0.456 hours/ns, 609.234 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95741 | 0.95741 | 0.95741 | 0.0 | 58.33 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 7.27 Comm | 0.012404 | 0.012404 | 0.012404 | 0.0 | 0.76 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.51936 | 0.51936 | 0.51936 | 0.0 | 31.64 Other | | 0.03282 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7386 Ave neighs/atom = 1.8465 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9066147092, Press = 105.475695025554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.782 | 5.782 | 5.782 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 158.6457 158.6457 -2.9011115 -2.9011115 312.52326 312.52326 10736007 10736007 16.005467 16.005467 24000 159.24965 159.24965 -2.4789228 -2.4789228 312.8749 312.8749 12619259 12619259 13.611528 13.611528 Loop time of 1.41772 on 1 procs for 1000 steps with 4000 atoms Performance: 60.943 ns/day, 0.394 hours/ns, 705.356 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98618 | 0.98618 | 0.98618 | 0.0 | 69.56 Neigh | 0.057034 | 0.057034 | 0.057034 | 0.0 | 4.02 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3096 | 0.3096 | 0.3096 | 0.0 | 21.84 Other | | 0.05291 | | | 3.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1232 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6324 ave 6324 max 6324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6324 Ave neighs/atom = 1.581 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.970838886612, Press = 100.731064298564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.837 | 5.837 | 5.837 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 159.24965 159.24965 -2.4789228 -2.4789228 312.8749 312.8749 12619259 12619259 13.611528 13.611528 25000 160.78726 160.78726 -2.2655745 -2.2655745 315.43676 315.43676 14827896 14827896 11.654053 11.654053 Loop time of 1.31939 on 1 procs for 1000 steps with 4000 atoms Performance: 65.485 ns/day, 0.366 hours/ns, 757.925 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90534 | 0.90534 | 0.90534 | 0.0 | 68.62 Neigh | 0.080791 | 0.080791 | 0.080791 | 0.0 | 6.12 Comm | 0.031539 | 0.031539 | 0.031539 | 0.0 | 2.39 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.26914 | 0.26914 | 0.26914 | 0.0 | 20.40 Other | | 0.03255 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1133 ave 1133 max 1133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5386 ave 5386 max 5386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5386 Ave neighs/atom = 1.3465 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.988186379971, Press = 96.3483379794551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 160.78726 160.78726 -2.2655745 -2.2655745 315.43676 315.43676 14827896 14827896 11.654053 11.654053 26000 154.00238 154.00238 -1.8052505 -1.8052505 301.42042 301.42042 17409272 17409272 9.6238831 9.6238831 Loop time of 1.25496 on 1 procs for 1000 steps with 4000 atoms Performance: 68.847 ns/day, 0.349 hours/ns, 796.841 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86411 | 0.86411 | 0.86411 | 0.0 | 68.86 Neigh | 0.097806 | 0.097806 | 0.097806 | 0.0 | 7.79 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 0.87 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26965 | 0.26965 | 0.26965 | 0.0 | 21.49 Other | | 0.01247 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4496 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4496 Ave neighs/atom = 1.124 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925128820879, Press = 92.2895892584956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.995 | 5.995 | 5.995 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 154.00238 154.00238 -1.8052505 -1.8052505 301.42042 301.42042 17409272 17409272 9.6238831 9.6238831 27000 158.92456 158.92456 -1.7266063 -1.7266063 310.79058 310.79058 20441215 20441215 8.3191319 8.3191319 Loop time of 1.28255 on 1 procs for 1000 steps with 4000 atoms Performance: 67.366 ns/day, 0.356 hours/ns, 779.697 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81959 | 0.81959 | 0.81959 | 0.0 | 63.90 Neigh | 0.11971 | 0.11971 | 0.11971 | 0.0 | 9.33 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.32025 | 0.32025 | 0.32025 | 0.0 | 24.97 Other | | 0.01244 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3986 ave 3986 max 3986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3986 Ave neighs/atom = 0.9965 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890984254015, Press = 88.5286686185003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.104 | 6.104 | 6.104 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 158.92456 158.92456 -1.7266063 -1.7266063 310.79058 310.79058 20441215 20441215 8.3191319 8.3191319 28000 160.39203 160.39203 -1.4656641 -1.4656641 313.12469 313.12469 23987599 23987599 7.1668727 7.1668727 Loop time of 1.30406 on 1 procs for 1000 steps with 4000 atoms Performance: 66.255 ns/day, 0.362 hours/ns, 766.838 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67954 | 0.67954 | 0.67954 | 0.0 | 52.11 Neigh | 0.13926 | 0.13926 | 0.13926 | 0.0 | 10.68 Comm | 0.009645 | 0.009645 | 0.009645 | 0.0 | 0.74 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Modify | 0.46309 | 0.46309 | 0.46309 | 0.0 | 35.51 Other | | 0.01193 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 909 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3348 ave 3348 max 3348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3348 Ave neighs/atom = 0.837 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890485145833, Press = 85.033665307907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.184 | 6.184 | 6.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.39203 160.39203 -1.4656641 -1.4656641 313.12469 313.12469 23987599 23987599 7.1668727 7.1668727 29000 162.14775 162.14775 -1.2273439 -1.2273439 316.0602 316.0602 28143248 28143248 6.1684026 6.1684026 Loop time of 1.23156 on 1 procs for 1000 steps with 4000 atoms Performance: 70.155 ns/day, 0.342 hours/ns, 811.980 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77243 | 0.77243 | 0.77243 | 0.0 | 62.72 Neigh | 0.063774 | 0.063774 | 0.063774 | 0.0 | 5.18 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 2.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35245 | 0.35245 | 0.35245 | 0.0 | 28.62 Other | | 0.01255 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 863 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89964698734, Press = 81.7812227489559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 162.14775 162.14775 -1.2273439 -1.2273439 316.0602 316.0602 28143248 28143248 6.1684026 6.1684026 30000 163.26409 163.26409 -0.97615074 -0.97615074 317.73389 317.73389 33014142 33014142 5.3495961 5.3495961 Loop time of 1.12991 on 1 procs for 1000 steps with 4000 atoms Performance: 76.466 ns/day, 0.314 hours/ns, 885.027 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65815 | 0.65815 | 0.65815 | 0.0 | 58.25 Neigh | 0.12563 | 0.12563 | 0.12563 | 0.0 | 11.12 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 1.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31892 | 0.31892 | 0.31892 | 0.0 | 28.22 Other | | 0.01229 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2382 Ave neighs/atom = 0.5955 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930570496346, Press = 78.7491556097711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.507 | 6.507 | 6.507 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 163.26409 163.26409 -0.97615074 -0.97615074 317.73389 317.73389 33014142 33014142 5.3495961 5.3495961 31000 159.49318 159.49318 -0.78831876 -0.78831876 310.07542 310.07542 38706186 38706186 4.4112591 4.4112591 Loop time of 1.19286 on 1 procs for 1000 steps with 4000 atoms Performance: 72.431 ns/day, 0.331 hours/ns, 838.319 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66554 | 0.66554 | 0.66554 | 0.0 | 55.79 Neigh | 0.10986 | 0.10986 | 0.10986 | 0.0 | 9.21 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 2.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37514 | 0.37514 | 0.37514 | 0.0 | 31.45 Other | | 0.01236 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 774 ave 774 max 774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2060 ave 2060 max 2060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2060 Ave neighs/atom = 0.515 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912930371409, Press = 75.9169244360678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.668 | 6.668 | 6.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 159.49318 159.49318 -0.78831876 -0.78831876 310.07542 310.07542 38706186 38706186 4.4112591 4.4112591 32000 159.98914 159.98914 -0.90167671 -0.90167671 311.2542 311.2542 45369954 45369954 3.7769085 3.7769085 Loop time of 1.10782 on 1 procs for 1000 steps with 4000 atoms Performance: 77.991 ns/day, 0.308 hours/ns, 902.674 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56509 | 0.56509 | 0.56509 | 0.0 | 51.01 Neigh | 0.093151 | 0.093151 | 0.093151 | 0.0 | 8.41 Comm | 0.0092165 | 0.0092165 | 0.0092165 | 0.0 | 0.83 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40836 | 0.40836 | 0.40836 | 0.0 | 36.86 Other | | 0.03197 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 741 ave 741 max 741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732 Ave neighs/atom = 0.433 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.925620091516, Press = 73.2677445377384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.844 | 6.844 | 6.844 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.98914 159.98914 -0.90167671 -0.90167671 311.2542 311.2542 45369954 45369954 3.7769085 3.7769085 33000 161.63298 161.63298 -0.7376344 -0.7376344 314.11697 314.11697 53155838 53155838 3.2680915 3.2680915 Loop time of 1.09362 on 1 procs for 1000 steps with 4000 atoms Performance: 79.003 ns/day, 0.304 hours/ns, 914.390 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66364 | 0.66364 | 0.66364 | 0.0 | 60.68 Neigh | 0.073439 | 0.073439 | 0.073439 | 0.0 | 6.72 Comm | 0.048991 | 0.048991 | 0.048991 | 0.0 | 4.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27563 | 0.27563 | 0.27563 | 0.0 | 25.20 Other | | 0.03189 | | | 2.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1474 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1474 Ave neighs/atom = 0.3685 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.934091255062, Press = 70.7854809535974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.101 | 7.101 | 7.101 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 161.63298 161.63298 -0.7376344 -0.7376344 314.11697 314.11697 53155838 53155838 3.2680915 3.2680915 34000 160.35601 160.35601 -0.55765898 -0.55765898 311.2984 311.2984 62262266 62262266 2.7548425 2.7548425 Loop time of 1.07916 on 1 procs for 1000 steps with 4000 atoms Performance: 80.062 ns/day, 0.300 hours/ns, 926.648 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46958 | 0.46958 | 0.46958 | 0.0 | 43.51 Neigh | 0.11865 | 0.11865 | 0.11865 | 0.0 | 11.00 Comm | 0.0089242 | 0.0089242 | 0.0089242 | 0.0 | 0.83 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.38988 | 0.38988 | 0.38988 | 0.0 | 36.13 Other | | 0.0921 | | | 8.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 666 ave 666 max 666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1226 ave 1226 max 1226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1226 Ave neighs/atom = 0.3065 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933846581773, Press = 68.4560210901091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.35601 160.35601 -0.55765898 -0.55765898 311.2984 311.2984 62262266 62262266 2.7548425 2.7548425 35000 161.08614 161.08614 -0.43319312 -0.43319312 312.4701 312.4701 72895496 72895496 2.3614347 2.3614347 Loop time of 1.00977 on 1 procs for 1000 steps with 4000 atoms Performance: 85.564 ns/day, 0.280 hours/ns, 990.326 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46308 | 0.46308 | 0.46308 | 0.0 | 45.86 Neigh | 0.18256 | 0.18256 | 0.18256 | 0.0 | 18.08 Comm | 0.0081861 | 0.0081861 | 0.0081861 | 0.0 | 0.81 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34461 | 0.34461 | 0.34461 | 0.0 | 34.13 Other | | 0.0113 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 646 ave 646 max 646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1098 ave 1098 max 1098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1098 Ave neighs/atom = 0.2745 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918871873218, Press = 66.2667104859021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.703 | 7.703 | 7.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.08614 161.08614 -0.43319312 -0.43319312 312.4701 312.4701 72895496 72895496 2.3614347 2.3614347 36000 161.85365 161.85365 -0.38876015 -0.38876015 313.86894 313.86894 85321643 85321643 2.023799 2.023799 Loop time of 1.14622 on 1 procs for 1000 steps with 4000 atoms Performance: 75.378 ns/day, 0.318 hours/ns, 872.431 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6079 | 0.6079 | 0.6079 | 0.0 | 53.04 Neigh | 0.209 | 0.209 | 0.209 | 0.0 | 18.23 Comm | 0.028422 | 0.028422 | 0.028422 | 0.0 | 2.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 21.77 Other | | 0.0513 | | | 4.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1024 Ave neighs/atom = 0.256 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.897302310893, Press = 64.2061944927721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.049 | 8.049 | 8.049 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 161.85365 161.85365 -0.38876015 -0.38876015 313.86894 313.86894 85321643 85321643 2.023799 2.023799 37000 163.2028 163.2028 -0.40262703 -0.40262703 316.50579 316.50579 99870699 99870699 1.747767 1.747767 Loop time of 1.05849 on 1 procs for 1000 steps with 4000 atoms Performance: 81.626 ns/day, 0.294 hours/ns, 944.743 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46097 | 0.46097 | 0.46097 | 0.0 | 43.55 Neigh | 0.19739 | 0.19739 | 0.19739 | 0.0 | 18.65 Comm | 0.0081465 | 0.0081465 | 0.0081465 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3607 | 0.3607 | 0.3607 | 0.0 | 34.08 Other | | 0.03125 | | | 2.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892 Ave neighs/atom = 0.223 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.90467273348, Press = 62.2643158697003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.528 | 8.528 | 8.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 163.2028 163.2028 -0.40262703 -0.40262703 316.50579 316.50579 99870699 99870699 1.747767 1.747767 38000 159.31836 159.31836 -0.32841475 -0.32841475 308.84751 308.84751 1.1690463e+08 1.1690463e+08 1.4531712 1.4531712 Loop time of 1.10708 on 1 procs for 1000 steps with 4000 atoms Performance: 78.043 ns/day, 0.308 hours/ns, 903.274 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5097 | 0.5097 | 0.5097 | 0.0 | 46.04 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 16.72 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 2.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3729 | 0.3729 | 0.3729 | 0.0 | 33.68 Other | | 0.01139 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 503 ave 503 max 503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 754 ave 754 max 754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754 Ave neighs/atom = 0.1885 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929821050499, Press = 60.4316413535107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.061 | 9.061 | 9.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 159.31836 159.31836 -0.32841475 -0.32841475 308.84751 308.84751 1.1690463e+08 1.1690463e+08 1.4531712 1.4531712 39000 163.43386 163.43386 -0.26313656 -0.26313656 316.68293 316.68293 1.3674467e+08 1.3674467e+08 1.2773127 1.2773127 Loop time of 0.930187 on 1 procs for 1000 steps with 4000 atoms Performance: 92.885 ns/day, 0.258 hours/ns, 1075.053 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32702 | 0.32702 | 0.32702 | 0.0 | 35.16 Neigh | 0.13489 | 0.13489 | 0.13489 | 0.0 | 14.50 Comm | 0.047488 | 0.047488 | 0.047488 | 0.0 | 5.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40983 | 0.40983 | 0.40983 | 0.0 | 44.06 Other | | 0.01093 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 445 ave 445 max 445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 582 Ave neighs/atom = 0.1455 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937687900801, Press = 58.6995173336953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.651 | 9.651 | 9.651 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 163.43386 163.43386 -0.26313656 -0.26313656 316.68293 316.68293 1.3674467e+08 1.3674467e+08 1.2773127 1.2773127 40000 165.23422 165.23422 -0.20937512 -0.20937512 320.06184 320.06184 1.5991893e+08 1.5991893e+08 1.1034062 1.1034062 Loop time of 1.02584 on 1 procs for 1000 steps with 4000 atoms Performance: 84.224 ns/day, 0.285 hours/ns, 974.815 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48162 | 0.48162 | 0.48162 | 0.0 | 46.95 Neigh | 0.15444 | 0.15444 | 0.15444 | 0.0 | 15.06 Comm | 0.0074651 | 0.0074651 | 0.0074651 | 0.0 | 0.73 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35133 | 0.35133 | 0.35133 | 0.0 | 34.25 Other | | 0.03095 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 433 ave 433 max 433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474 Ave neighs/atom = 0.1185 Neighbor list builds = 49 Dangerous builds = 0 if "${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 159918926.949234 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:02:25