# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000463963 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -280.45431 -280.45431 -431.98687 -431.98687 293.15 293.15 180705.1 180705.1 895.68356 895.68356 1000 -123.98767 -123.98767 -266.29325 -266.29325 275.29978 275.29978 242075.56 242075.56 1202.5847 1202.5847 Loop time of 30.6646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.518 hours/ns, 32.611 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.333 | 29.333 | 29.333 | 0.0 | 95.66 Neigh | 0.62475 | 0.62475 | 0.62475 | 0.0 | 2.04 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.49 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.51698 | 0.51698 | 0.51698 | 0.0 | 1.69 Other | | 0.0395 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6411 ave 6411 max 6411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471062 ave 471062 max 471062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471062 Ave neighs/atom = 117.766 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.864 | 5.864 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -123.98767 -123.98767 -266.29325 -266.29325 275.29978 275.29978 242075.56 242075.56 1202.5847 1202.5847 2000 -49.176844 -49.176844 -200.56182 -200.56182 292.86451 292.86451 312373.46 312373.46 602.16638 602.16638 Loop time of 24.376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.544 ns/day, 6.771 hours/ns, 41.024 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.116 | 23.116 | 23.116 | 0.0 | 94.83 Neigh | 0.62045 | 0.62045 | 0.62045 | 0.0 | 2.55 Comm | 0.10422 | 0.10422 | 0.10422 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43692 | 0.43692 | 0.43692 | 0.0 | 1.79 Other | | 0.09889 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361540 ave 361540 max 361540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361540 Ave neighs/atom = 90.385 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -49.176844 -49.176844 -200.56182 -200.56182 292.86451 292.86451 312373.46 312373.46 602.16638 602.16638 3000 -14.374401 -14.374401 -166.61714 -166.61714 294.5239 294.5239 375456.76 375456.76 349.47142 349.47142 Loop time of 19.7077 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.474 hours/ns, 50.742 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.702 | 18.702 | 18.702 | 0.0 | 94.90 Neigh | 0.37033 | 0.37033 | 0.37033 | 0.0 | 1.88 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.51 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.47633 | 0.47633 | 0.47633 | 0.0 | 2.42 Other | | 0.0584 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5549 ave 5549 max 5549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302280 ave 302280 max 302280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302280 Ave neighs/atom = 75.57 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14.374401 -14.374401 -166.61714 -166.61714 294.5239 294.5239 375456.76 375456.76 349.47142 349.47142 4000 13.971682 13.971682 -141.68144 -141.68144 301.12152 301.12152 440425.9 440425.9 276.53601 276.53601 Loop time of 16.8955 on 1 procs for 1000 steps with 4000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.187 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 93.58 Neigh | 0.37428 | 0.37428 | 0.37428 | 0.0 | 2.22 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 0.70 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.5748 | 0.5748 | 0.5748 | 0.0 | 3.40 Other | | 0.01799 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5183 ave 5183 max 5183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255746 ave 255746 max 255746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255746 Ave neighs/atom = 63.9365 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 13.971682 13.971682 -141.68144 -141.68144 301.12152 301.12152 440425.9 440425.9 276.53601 276.53601 5000 28.633302 28.633302 -121.87551 -121.87551 291.1695 291.1695 511351.93 511351.93 235.80058 235.80058 Loop time of 14.8497 on 1 procs for 1000 steps with 4000 atoms Performance: 5.818 ns/day, 4.125 hours/ns, 67.342 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 94.72 Neigh | 0.35768 | 0.35768 | 0.35768 | 0.0 | 2.41 Comm | 0.05504 | 0.05504 | 0.05504 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3535 | 0.3535 | 0.3535 | 0.0 | 2.38 Other | | 0.01794 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220340 ave 220340 max 220340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220340 Ave neighs/atom = 55.085 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198210537305, Press = 231.443668432528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 28.633302 28.633302 -121.87551 -121.87551 291.1695 291.1695 511351.93 511351.93 235.80058 235.80058 6000 45.298869 45.298869 -106.62408 -106.62408 293.90525 293.90525 594007.1 594007.1 189.36232 189.36232 Loop time of 12.9321 on 1 procs for 1000 steps with 4000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.327 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.855 | 11.855 | 11.855 | 0.0 | 91.67 Neigh | 0.32781 | 0.32781 | 0.32781 | 0.0 | 2.53 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 1.65 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47775 | 0.47775 | 0.47775 | 0.0 | 3.69 Other | | 0.05798 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4619 ave 4619 max 4619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190656 ave 190656 max 190656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190656 Ave neighs/atom = 47.664 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057326693644, Press = 211.048380848646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 45.298869 45.298869 -106.62408 -106.62408 293.90525 293.90525 594007.1 594007.1 189.36232 189.36232 7000 60.379424 60.379424 -92.062404 -92.062404 294.90905 294.90905 688920.14 688920.14 175.58302 175.58302 Loop time of 11.5968 on 1 procs for 1000 steps with 4000 atoms Performance: 7.450 ns/day, 3.221 hours/ns, 86.231 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.497 | 10.497 | 10.497 | 0.0 | 90.52 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 2.85 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.97 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5591 | 0.5591 | 0.5591 | 0.0 | 4.82 Other | | 0.09757 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4346 ave 4346 max 4346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166196 ave 166196 max 166196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166196 Ave neighs/atom = 41.549 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116056489566, Press = 195.804795967591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 60.379424 60.379424 -92.062404 -92.062404 294.90905 294.90905 688920.14 688920.14 175.58302 175.58302 8000 71.484961 71.484961 -81.082621 -81.082621 295.15233 295.15233 799884.18 799884.18 157.58142 157.58142 Loop time of 10.368 on 1 procs for 1000 steps with 4000 atoms Performance: 8.333 ns/day, 2.880 hours/ns, 96.451 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5322 | 9.5322 | 9.5322 | 0.0 | 91.94 Neigh | 0.27059 | 0.27059 | 0.27059 | 0.0 | 2.61 Comm | 0.049771 | 0.049771 | 0.049771 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.47824 | 0.47824 | 0.47824 | 0.0 | 4.61 Other | | 0.03714 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143762 ave 143762 max 143762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143762 Ave neighs/atom = 35.9405 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134430983657, Press = 183.290382414946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 71.484961 71.484961 -81.082621 -81.082621 295.15233 295.15233 799884.18 799884.18 157.58142 157.58142 9000 81.626217 81.626217 -70.962349 -70.962349 295.19293 295.19293 933354.22 933354.22 130.34948 130.34948 Loop time of 9.11568 on 1 procs for 1000 steps with 4000 atoms Performance: 9.478 ns/day, 2.532 hours/ns, 109.701 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.18 | 8.18 | 8.18 | 0.0 | 89.74 Neigh | 0.29197 | 0.29197 | 0.29197 | 0.0 | 3.20 Comm | 0.089039 | 0.089039 | 0.089039 | 0.0 | 0.98 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.49749 | 0.49749 | 0.49749 | 0.0 | 5.46 Other | | 0.05708 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3909 ave 3909 max 3909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123430 ave 123430 max 123430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123430 Ave neighs/atom = 30.8575 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.12308994843, Press = 173.77439944384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 81.626217 81.626217 -70.962349 -70.962349 295.19293 295.19293 933354.22 933354.22 130.34948 130.34948 10000 91.341344 91.341344 -60.26567 -60.26567 293.29405 293.29405 1091677.9 1091677.9 121.48714 121.48714 Loop time of 8.34392 on 1 procs for 1000 steps with 4000 atoms Performance: 10.355 ns/day, 2.318 hours/ns, 119.848 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5249 | 7.5249 | 7.5249 | 0.0 | 90.18 Neigh | 0.27119 | 0.27119 | 0.27119 | 0.0 | 3.25 Comm | 0.048921 | 0.048921 | 0.048921 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46175 | 0.46175 | 0.46175 | 0.0 | 5.53 Other | | 0.03708 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661 ave 3661 max 3661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106430 ave 106430 max 106430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106430 Ave neighs/atom = 26.6075 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.097871358111, Press = 164.7057391549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 91.341344 91.341344 -60.26567 -60.26567 293.29405 293.29405 1091677.9 1091677.9 121.48714 121.48714 11000 92.307298 92.307298 -53.580924 -53.580924 282.23066 282.23066 1272809.6 1272809.6 90.288468 90.288468 Loop time of 7.23252 on 1 procs for 1000 steps with 4000 atoms Performance: 11.946 ns/day, 2.009 hours/ns, 138.264 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6282 | 6.6282 | 6.6282 | 0.0 | 91.64 Neigh | 0.22437 | 0.22437 | 0.22437 | 0.0 | 3.10 Comm | 0.066369 | 0.066369 | 0.066369 | 0.0 | 0.92 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29723 | 0.29723 | 0.29723 | 0.0 | 4.11 Other | | 0.0163 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3449 ave 3449 max 3449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91140 ave 91140 max 91140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91140 Ave neighs/atom = 22.785 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.134267824358, Press = 155.149992320659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 92.307298 92.307298 -53.580924 -53.580924 282.23066 282.23066 1272809.6 1272809.6 90.288468 90.288468 12000 107.59856 107.59856 -46.139329 -46.139329 297.41638 297.41638 1485863.2 1485863.2 92.32972 92.32972 Loop time of 6.45324 on 1 procs for 1000 steps with 4000 atoms Performance: 13.389 ns/day, 1.793 hours/ns, 154.961 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6966 | 5.6966 | 5.6966 | 0.0 | 88.28 Neigh | 0.15854 | 0.15854 | 0.15854 | 0.0 | 2.46 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5371 | 0.5371 | 0.5371 | 0.0 | 8.32 Other | | 0.01615 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3230 ave 3230 max 3230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79404 ave 79404 max 79404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79404 Ave neighs/atom = 19.851 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037899145732, Press = 146.522772715729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 5.908 | 5.908 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 107.59856 107.59856 -46.139329 -46.139329 297.41638 297.41638 1485863.2 1485863.2 92.32972 92.32972 13000 110.39242 110.39242 -40.320529 -40.320529 291.56442 291.56442 1744080.8 1744080.8 77.059292 77.059292 Loop time of 5.85408 on 1 procs for 1000 steps with 4000 atoms Performance: 14.759 ns/day, 1.626 hours/ns, 170.821 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9004 | 4.9004 | 4.9004 | 0.0 | 83.71 Neigh | 0.27664 | 0.27664 | 0.27664 | 0.0 | 4.73 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 1.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51739 | 0.51739 | 0.51739 | 0.0 | 8.84 Other | | 0.05591 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3016 ave 3016 max 3016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68076 ave 68076 max 68076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68076 Ave neighs/atom = 17.019 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.051784977871, Press = 138.962698811115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 110.39242 110.39242 -40.320529 -40.320529 291.56442 291.56442 1744080.8 1744080.8 77.059292 77.059292 14000 119.77716 119.77716 -34.221378 -34.221378 297.92062 297.92062 2044568.7 2044568.7 69.0761 69.0761 Loop time of 5.30939 on 1 procs for 1000 steps with 4000 atoms Performance: 16.273 ns/day, 1.475 hours/ns, 188.345 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3999 | 4.3999 | 4.3999 | 0.0 | 82.87 Neigh | 0.21244 | 0.21244 | 0.21244 | 0.0 | 4.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 1.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53838 | 0.53838 | 0.53838 | 0.0 | 10.14 Other | | 0.0558 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2829 ave 2829 max 2829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58200 ave 58200 max 58200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58200 Ave neighs/atom = 14.55 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.155448804296, Press = 131.689186633507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.924 | 5.924 | 5.924 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.77716 119.77716 -34.221378 -34.221378 297.92062 297.92062 2044568.7 2044568.7 69.0761 69.0761 15000 121.4697 121.4697 -30.079186 -30.079186 293.1816 293.1816 2400149 2400149 58.614102 58.614102 Loop time of 4.65901 on 1 procs for 1000 steps with 4000 atoms Performance: 18.545 ns/day, 1.294 hours/ns, 214.638 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9987 | 3.9987 | 3.9987 | 0.0 | 85.83 Neigh | 0.18898 | 0.18898 | 0.18898 | 0.0 | 4.06 Comm | 0.04125 | 0.04125 | 0.04125 | 0.0 | 0.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39478 | 0.39478 | 0.39478 | 0.0 | 8.47 Other | | 0.03526 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2636 ave 2636 max 2636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49742 ave 49742 max 49742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49742 Ave neighs/atom = 12.4355 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997723436825, Press = 124.899335413392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.933 | 5.933 | 5.933 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 121.4697 121.4697 -30.079186 -30.079186 293.1816 293.1816 2400149 2400149 58.614102 58.614102 16000 125.60498 125.60498 -25.889694 -25.889694 293.07672 293.07672 2816389.7 2816389.7 50.551607 50.551607 Loop time of 4.31785 on 1 procs for 1000 steps with 4000 atoms Performance: 20.010 ns/day, 1.199 hours/ns, 231.597 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5669 | 3.5669 | 3.5669 | 0.0 | 82.61 Neigh | 0.25901 | 0.25901 | 0.25901 | 0.0 | 6.00 Comm | 0.040257 | 0.040257 | 0.040257 | 0.0 | 0.93 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37613 | 0.37613 | 0.37613 | 0.0 | 8.71 Other | | 0.07553 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2449 ave 2449 max 2449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42732 ave 42732 max 42732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42732 Ave neighs/atom = 10.683 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.041646383808, Press = 118.531289625563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 125.60498 125.60498 -25.889694 -25.889694 293.07672 293.07672 2816389.7 2816389.7 50.551607 50.551607 17000 129.53964 129.53964 -22.143079 -22.143079 293.4405 293.4405 3312010.5 3312010.5 45.144277 45.144277 Loop time of 3.87147 on 1 procs for 1000 steps with 4000 atoms Performance: 22.317 ns/day, 1.075 hours/ns, 258.300 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1075 | 3.1075 | 3.1075 | 0.0 | 80.27 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 4.02 Comm | 0.038827 | 0.038827 | 0.038827 | 0.0 | 1.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49495 | 0.49495 | 0.49495 | 0.0 | 12.78 Other | | 0.07469 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2299 ave 2299 max 2299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36184 ave 36184 max 36184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36184 Ave neighs/atom = 9.046 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.142358973565, Press = 112.65836454288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.963 | 5.963 | 5.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.53964 129.53964 -22.143079 -22.143079 293.4405 293.4405 3312010.5 3312010.5 45.144277 45.144277 18000 128.68366 128.68366 -19.423686 -19.423686 286.5237 286.5237 3898476.2 3898476.2 36.143328 36.143328 Loop time of 3.59962 on 1 procs for 1000 steps with 4000 atoms Performance: 24.003 ns/day, 1.000 hours/ns, 277.807 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6567 | 2.6567 | 2.6567 | 0.0 | 73.81 Neigh | 0.19254 | 0.19254 | 0.19254 | 0.0 | 5.35 Comm | 0.078385 | 0.078385 | 0.078385 | 0.0 | 2.18 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.59711 | 0.59711 | 0.59711 | 0.0 | 16.59 Other | | 0.07482 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31020 ave 31020 max 31020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31020 Ave neighs/atom = 7.755 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.035723681211, Press = 107.190980425181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 128.68366 128.68366 -19.423686 -19.423686 286.5237 286.5237 3898476.2 3898476.2 36.143328 36.143328 19000 134.27683 134.27683 -15.943717 -15.943717 290.61183 290.61183 4588437.6 4588437.6 32.960694 32.960694 Loop time of 3.33005 on 1 procs for 1000 steps with 4000 atoms Performance: 25.946 ns/day, 0.925 hours/ns, 300.296 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4502 | 2.4502 | 2.4502 | 0.0 | 73.58 Neigh | 0.19009 | 0.19009 | 0.19009 | 0.0 | 5.71 Comm | 0.057883 | 0.057883 | 0.057883 | 0.0 | 1.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55703 | 0.55703 | 0.55703 | 0.0 | 16.73 Other | | 0.07484 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26220 ave 26220 max 26220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26220 Ave neighs/atom = 6.555 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.997329865211, Press = 102.083118419415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 134.27683 134.27683 -15.943717 -15.943717 290.61183 290.61183 4588437.6 4588437.6 32.960694 32.960694 20000 136.62056 136.62056 -13.610983 -13.610983 290.6331 290.6331 5402550.2 5402550.2 27.966498 27.966498 Loop time of 2.93831 on 1 procs for 1000 steps with 4000 atoms Performance: 29.405 ns/day, 0.816 hours/ns, 340.332 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3298 | 2.3298 | 2.3298 | 0.0 | 79.29 Neigh | 0.086341 | 0.086341 | 0.086341 | 0.0 | 2.94 Comm | 0.076814 | 0.076814 | 0.076814 | 0.0 | 2.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39136 | 0.39136 | 0.39136 | 0.0 | 13.32 Other | | 0.05394 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22290 ave 22290 max 22290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22290 Ave neighs/atom = 5.5725 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.995866294297, Press = 97.3224419767266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.012 | 6.012 | 6.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 136.62056 136.62056 -13.610983 -13.610983 290.6331 290.6331 5402550.2 5402550.2 27.966498 27.966498 21000 140.5298 140.5298 -11.601409 -11.601409 294.30814 294.30814 6360655.1 6360655.1 24.215903 24.215903 Loop time of 2.78742 on 1 procs for 1000 steps with 4000 atoms Performance: 30.996 ns/day, 0.774 hours/ns, 358.754 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1165 | 2.1165 | 2.1165 | 0.0 | 75.93 Neigh | 0.10528 | 0.10528 | 0.10528 | 0.0 | 3.78 Comm | 0.03631 | 0.03631 | 0.03631 | 0.0 | 1.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49509 | 0.49509 | 0.49509 | 0.0 | 17.76 Other | | 0.03424 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1833 ave 1833 max 1833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18834 ave 18834 max 18834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18834 Ave neighs/atom = 4.7085 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.982381020368, Press = 92.8819336256401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.042 | 6.042 | 6.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.5298 140.5298 -11.601409 -11.601409 294.30814 294.30814 6360655.1 6360655.1 24.215903 24.215903 22000 143.85289 143.85289 -10.554716 -10.554716 298.71199 298.71199 7498778.4 7498778.4 21.176502 21.176502 Loop time of 2.57449 on 1 procs for 1000 steps with 4000 atoms Performance: 33.560 ns/day, 0.715 hours/ns, 388.426 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8271 | 1.8271 | 1.8271 | 0.0 | 70.97 Neigh | 0.10435 | 0.10435 | 0.10435 | 0.0 | 4.05 Comm | 0.035583 | 0.035583 | 0.035583 | 0.0 | 1.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.55355 | 0.55355 | 0.55355 | 0.0 | 21.50 Other | | 0.05384 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1746 ave 1746 max 1746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16040 ave 16040 max 16040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16040 Ave neighs/atom = 4.01 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.999297799812, Press = 88.7577008619365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.058 | 6.058 | 6.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 143.85289 143.85289 -10.554716 -10.554716 298.71199 298.71199 7498778.4 7498778.4 21.176502 21.176502 23000 142.46518 142.46518 -8.6735091 -8.6735091 292.38803 292.38803 8843247.3 8843247.3 17.821602 17.821602 Loop time of 2.36842 on 1 procs for 1000 steps with 4000 atoms Performance: 36.480 ns/day, 0.658 hours/ns, 422.222 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 66.20 Neigh | 0.099531 | 0.099531 | 0.099531 | 0.0 | 4.20 Comm | 0.11483 | 0.11483 | 0.11483 | 0.0 | 4.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55263 | 0.55263 | 0.55263 | 0.0 | 23.33 Other | | 0.03356 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1636 ave 1636 max 1636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13794 ave 13794 max 13794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13794 Ave neighs/atom = 3.4485 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.002847105118, Press = 84.9116051611146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.093 | 6.093 | 6.093 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 142.46518 142.46518 -8.6735091 -8.6735091 292.38803 292.38803 8843247.3 8843247.3 17.821602 17.821602 24000 144.32553 144.32553 -7.2214843 -7.2214843 293.17798 293.17798 10422320 10422320 15.105789 15.105789 Loop time of 2.22437 on 1 procs for 1000 steps with 4000 atoms Performance: 38.842 ns/day, 0.618 hours/ns, 449.566 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5849 | 1.5849 | 1.5849 | 0.0 | 71.25 Neigh | 0.12099 | 0.12099 | 0.12099 | 0.0 | 5.44 Comm | 0.054249 | 0.054249 | 0.054249 | 0.0 | 2.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45109 | 0.45109 | 0.45109 | 0.0 | 20.28 Other | | 0.01315 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1561 ave 1561 max 1561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11726 ave 11726 max 11726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11726 Ave neighs/atom = 2.9315 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.039607378443, Press = 81.3170262289072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.131 | 6.131 | 6.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 144.32553 144.32553 -7.2214843 -7.2214843 293.17798 293.17798 10422320 10422320 15.105789 15.105789 25000 147.01789 147.01789 -5.9954241 -5.9954241 296.01464 296.01464 12278294 12278294 13.160835 13.160835 Loop time of 2.18758 on 1 procs for 1000 steps with 4000 atoms Performance: 39.496 ns/day, 0.608 hours/ns, 457.127 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5646 | 1.5646 | 1.5646 | 0.0 | 71.52 Neigh | 0.059744 | 0.059744 | 0.059744 | 0.0 | 2.73 Comm | 0.054061 | 0.054061 | 0.054061 | 0.0 | 2.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47556 | 0.47556 | 0.47556 | 0.0 | 21.74 Other | | 0.03358 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1470 ave 1470 max 1470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9906 ave 9906 max 9906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9906 Ave neighs/atom = 2.4765 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.031216317371, Press = 77.9591712685367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.174 | 6.174 | 6.174 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 147.01789 147.01789 -5.9954241 -5.9954241 296.01464 296.01464 12278294 12278294 13.160835 13.160835 26000 145.17093 145.17093 -5.586947 -5.586947 291.65134 291.65134 14451098 14451098 10.752452 10.752452 Loop time of 2.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 41.675 ns/day, 0.576 hours/ns, 482.345 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 65.14 Neigh | 0.18021 | 0.18021 | 0.18021 | 0.0 | 8.69 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 5.49 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.39501 | 0.39501 | 0.39501 | 0.0 | 19.05 Other | | 0.03367 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1383 ave 1383 max 1383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8306 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8306 Ave neighs/atom = 2.0765 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.973272018003, Press = 74.8186622413642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 145.17093 145.17093 -5.586947 -5.586947 291.65134 291.65134 14451098 14451098 10.752452 10.752452 27000 146.29695 146.29695 -4.7407996 -4.7407996 292.19277 292.19277 17021552 17021552 9.2433858 9.2433858 Loop time of 1.88475 on 1 procs for 1000 steps with 4000 atoms Performance: 45.842 ns/day, 0.524 hours/ns, 530.575 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2089 | 1.2089 | 1.2089 | 0.0 | 64.14 Neigh | 0.15847 | 0.15847 | 0.15847 | 0.0 | 8.41 Comm | 0.032785 | 0.032785 | 0.032785 | 0.0 | 1.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4717 | 0.4717 | 0.4717 | 0.0 | 25.03 Other | | 0.0129 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7052 ave 7052 max 7052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7052 Ave neighs/atom = 1.763 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921769982777, Press = 71.8885775754546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.298 | 6.298 | 6.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 146.29695 146.29695 -4.7407996 -4.7407996 292.19277 292.19277 17021552 17021552 9.2433858 9.2433858 28000 147.02506 147.02506 -4.2013993 -4.2013993 292.55783 292.55783 20043096 20043096 7.8363223 7.8363223 Loop time of 1.83395 on 1 procs for 1000 steps with 4000 atoms Performance: 47.112 ns/day, 0.509 hours/ns, 545.272 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1951 | 1.1951 | 1.1951 | 0.0 | 65.16 Neigh | 0.15946 | 0.15946 | 0.15946 | 0.0 | 8.69 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43409 | 0.43409 | 0.43409 | 0.0 | 23.67 Other | | 0.03309 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6022 Ave neighs/atom = 1.5055 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869192773456, Press = 69.1472176565022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 147.02506 147.02506 -4.2013993 -4.2013993 292.55783 292.55783 20043096 20043096 7.8363223 7.8363223 29000 148.64733 148.64733 -3.307982 -3.307982 293.96786 293.96786 23581219 23581219 6.799512 6.799512 Loop time of 1.77308 on 1 procs for 1000 steps with 4000 atoms Performance: 48.729 ns/day, 0.493 hours/ns, 563.989 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 64.41 Neigh | 0.040771 | 0.040771 | 0.040771 | 0.0 | 2.30 Comm | 0.052164 | 0.052164 | 0.052164 | 0.0 | 2.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.5253 | 0.5253 | 0.5253 | 0.0 | 29.63 Other | | 0.01285 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1173 ave 1173 max 1173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5200 ave 5200 max 5200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5200 Ave neighs/atom = 1.3 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.826040778741, Press = 66.5794363165748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.45 | 6.45 | 6.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.64733 148.64733 -3.307982 -3.307982 293.96786 293.96786 23581219 23581219 6.799512 6.799512 30000 149.30939 149.30939 -3.1239524 -3.1239524 294.89263 294.89263 27745801 27745801 5.7512675 5.7512675 Loop time of 1.68146 on 1 procs for 1000 steps with 4000 atoms Performance: 51.384 ns/day, 0.467 hours/ns, 594.721 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94533 | 0.94533 | 0.94533 | 0.0 | 56.22 Neigh | 0.17987 | 0.17987 | 0.17987 | 0.0 | 10.70 Comm | 0.051534 | 0.051534 | 0.051534 | 0.0 | 3.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4921 | 0.4921 | 0.4921 | 0.0 | 29.27 Other | | 0.0126 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4356 ave 4356 max 4356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4356 Ave neighs/atom = 1.089 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842166160352, Press = 64.1738989388961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.519 | 6.519 | 6.519 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 149.30939 149.30939 -3.1239524 -3.1239524 294.89263 294.89263 27745801 27745801 5.7512675 5.7512675 31000 149.73584 149.73584 -2.700929 -2.700929 294.89926 294.89926 32658866 32658866 4.9142615 4.9142615 Loop time of 1.62228 on 1 procs for 1000 steps with 4000 atoms Performance: 53.258 ns/day, 0.451 hours/ns, 616.416 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0039 | 1.0039 | 1.0039 | 0.0 | 61.88 Neigh | 0.12155 | 0.12155 | 0.12155 | 0.0 | 7.49 Comm | 0.051707 | 0.051707 | 0.051707 | 0.0 | 3.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39252 | 0.39252 | 0.39252 | 0.0 | 24.20 Other | | 0.05257 | | | 3.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1044 ave 1044 max 1044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3636 Ave neighs/atom = 0.909 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867187888441, Press = 61.9188617653055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.632 | 6.632 | 6.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.73584 149.73584 -2.700929 -2.700929 294.89926 294.89926 32658866 32658866 4.9142615 4.9142615 32000 150.1597 150.1597 -2.1122075 -2.1122075 294.58033 294.58033 38425940 38425940 4.2019296 4.2019296 Loop time of 1.64904 on 1 procs for 1000 steps with 4000 atoms Performance: 52.394 ns/day, 0.458 hours/ns, 606.413 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88068 | 0.88068 | 0.88068 | 0.0 | 53.41 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 11.38 Comm | 0.031356 | 0.031356 | 0.031356 | 0.0 | 1.90 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47623 | 0.47623 | 0.47623 | 0.0 | 28.88 Other | | 0.07312 | | | 4.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3146 Ave neighs/atom = 0.7865 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.876772019892, Press = 59.8010628099365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.758 | 6.758 | 6.758 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.1597 150.1597 -2.1122075 -2.1122075 294.58033 294.58033 38425940 38425940 4.2019296 4.2019296 33000 150.32668 150.32668 -1.7277502 -1.7277502 294.15961 294.15961 45171714 45171714 3.5718905 3.5718905 Loop time of 1.58991 on 1 procs for 1000 steps with 4000 atoms Performance: 54.343 ns/day, 0.442 hours/ns, 628.966 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88209 | 0.88209 | 0.88209 | 0.0 | 55.48 Neigh | 0.16901 | 0.16901 | 0.16901 | 0.0 | 10.63 Comm | 0.05078 | 0.05078 | 0.05078 | 0.0 | 3.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43551 | 0.43551 | 0.43551 | 0.0 | 27.39 Other | | 0.05249 | | | 3.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2606 ave 2606 max 2606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2606 Ave neighs/atom = 0.6515 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846546627512, Press = 57.8090577936434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.896 | 6.896 | 6.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 150.32668 150.32668 -1.7277502 -1.7277502 294.15961 294.15961 45171714 45171714 3.5718905 3.5718905 34000 150.84991 150.84991 -1.6152989 -1.6152989 294.95428 294.95428 53125218 53125218 3.0567374 3.0567374 Loop time of 1.42646 on 1 procs for 1000 steps with 4000 atoms Performance: 60.570 ns/day, 0.396 hours/ns, 701.037 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74587 | 0.74587 | 0.74587 | 0.0 | 52.29 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 8.36 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 2.79 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50973 | 0.50973 | 0.50973 | 0.0 | 35.73 Other | | 0.01173 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 873 ave 873 max 873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2314 ave 2314 max 2314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2314 Ave neighs/atom = 0.5785 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841480429895, Press = 55.9353426566406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.102 | 7.102 | 7.102 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.84991 150.84991 -1.6152989 -1.6152989 294.95428 294.95428 53125218 53125218 3.0567374 3.0567374 35000 152.01232 152.01232 -1.4158713 -1.4158713 296.81723 296.81723 62465726 62465726 2.6103163 2.6103163 Loop time of 1.21432 on 1 procs for 1000 steps with 4000 atoms Performance: 71.151 ns/day, 0.337 hours/ns, 823.506 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64894 | 0.64894 | 0.64894 | 0.0 | 53.44 Neigh | 0.1162 | 0.1162 | 0.1162 | 0.0 | 9.57 Comm | 0.020869 | 0.020869 | 0.020869 | 0.0 | 1.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41591 | 0.41591 | 0.41591 | 0.0 | 34.25 Other | | 0.01236 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 819 ave 819 max 819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2016 Ave neighs/atom = 0.504 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865219296121, Press = 54.170035767185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.273 | 7.273 | 7.273 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 152.01232 152.01232 -1.4158713 -1.4158713 296.81723 296.81723 62465726 62465726 2.6103163 2.6103163 36000 150.15508 150.15508 -1.1859541 -1.1859541 292.7795 292.7795 73404645 73404645 2.1923527 2.1923527 Loop time of 1.48191 on 1 procs for 1000 steps with 4000 atoms Performance: 58.303 ns/day, 0.412 hours/ns, 674.805 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67908 | 0.67908 | 0.67908 | 0.0 | 45.82 Neigh | 0.19618 | 0.19618 | 0.19618 | 0.0 | 13.24 Comm | 0.070002 | 0.070002 | 0.070002 | 0.0 | 4.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52473 | 0.52473 | 0.52473 | 0.0 | 35.41 Other | | 0.0119 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 788 ave 788 max 788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1732 ave 1732 max 1732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732 Ave neighs/atom = 0.433 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862546273402, Press = 52.5046528363702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.523 | 7.523 | 7.523 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 150.15508 150.15508 -1.1859541 -1.1859541 292.7795 292.7795 73404645 73404645 2.1923527 2.1923527 37000 148.73719 148.73719 -0.91809807 -0.91809807 289.5183 289.5183 86229404 86229404 1.8365298 1.8365298 Loop time of 1.53342 on 1 procs for 1000 steps with 4000 atoms Performance: 56.345 ns/day, 0.426 hours/ns, 652.139 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76316 | 0.76316 | 0.76316 | 0.0 | 49.77 Neigh | 0.14802 | 0.14802 | 0.14802 | 0.0 | 9.65 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 1.96 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5585 | 0.5585 | 0.5585 | 0.0 | 36.42 Other | | 0.03369 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 746 ave 746 max 746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1452 Ave neighs/atom = 0.363 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885965960344, Press = 50.9320320757122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.802 | 7.802 | 7.802 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 148.73719 148.73719 -0.91809807 -0.91809807 289.5183 289.5183 86229404 86229404 1.8365298 1.8365298 38000 148.40998 148.40998 -0.82203226 -0.82203226 288.69944 288.69944 1.0128215e+08 1.0128215e+08 1.5646185 1.5646185 Loop time of 0.978186 on 1 procs for 1000 steps with 4000 atoms Performance: 88.327 ns/day, 0.272 hours/ns, 1022.301 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51212 | 0.51212 | 0.51212 | 0.0 | 52.35 Neigh | 0.1457 | 0.1457 | 0.1457 | 0.0 | 14.90 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 3.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25849 | 0.25849 | 0.25849 | 0.0 | 26.43 Other | | 0.03179 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1196 ave 1196 max 1196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1196 Ave neighs/atom = 0.299 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902717856976, Press = 49.445475788198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.11 | 8.11 | 8.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 148.40998 148.40998 -0.82203226 -0.82203226 288.69944 288.69944 1.0128215e+08 1.0128215e+08 1.5646185 1.5646185 39000 151.19512 151.19512 -0.69455658 -0.69455658 293.84087 293.84087 1.1887908e+08 1.1887908e+08 1.3629365 1.3629365 Loop time of 1.13268 on 1 procs for 1000 steps with 4000 atoms Performance: 76.279 ns/day, 0.315 hours/ns, 882.859 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58237 | 0.58237 | 0.58237 | 0.0 | 51.42 Neigh | 0.14974 | 0.14974 | 0.14974 | 0.0 | 13.22 Comm | 0.038291 | 0.038291 | 0.038291 | 0.0 | 3.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31092 | 0.31092 | 0.31092 | 0.0 | 27.45 Other | | 0.05133 | | | 4.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1008 Ave neighs/atom = 0.252 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.906953656313, Press = 48.0385491544369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.448 | 8.448 | 8.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 151.19512 151.19512 -0.69455658 -0.69455658 293.84087 293.84087 1.1887908e+08 1.1887908e+08 1.3629365 1.3629365 40000 151.44084 151.44084 -0.59847186 -0.59847186 294.13036 294.13036 1.3947275e+08 1.3947275e+08 1.1564508 1.1564508 Loop time of 1.42686 on 1 procs for 1000 steps with 4000 atoms Performance: 60.552 ns/day, 0.396 hours/ns, 700.839 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70493 | 0.70493 | 0.70493 | 0.0 | 49.40 Neigh | 0.18876 | 0.18876 | 0.18876 | 0.0 | 13.23 Comm | 0.010224 | 0.010224 | 0.010224 | 0.0 | 0.72 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45117 | 0.45117 | 0.45117 | 0.0 | 31.62 Other | | 0.07175 | | | 5.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868 Ave neighs/atom = 0.217 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880582959045, Press = 46.7054821514812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.917 | 8.917 | 8.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 151.44084 151.44084 -0.59847186 -0.59847186 294.13036 294.13036 1.3947275e+08 1.3947275e+08 1.1564508 1.1564508 41000 151.54196 151.54196 -0.5606133 -0.5606133 294.25274 294.25274 1.635843e+08 1.635843e+08 0.98956057 0.98956057 Loop time of 1.20737 on 1 procs for 1000 steps with 4000 atoms Performance: 71.560 ns/day, 0.335 hours/ns, 828.244 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55201 | 0.55201 | 0.55201 | 0.0 | 45.72 Neigh | 0.23122 | 0.23122 | 0.23122 | 0.0 | 19.15 Comm | 0.0092332 | 0.0092332 | 0.0092332 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38376 | 0.38376 | 0.38376 | 0.0 | 31.78 Other | | 0.03111 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 607 ave 607 max 607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 726 ave 726 max 726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 726 Ave neighs/atom = 0.1815 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865544412891, Press = 45.4411903650275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.33 | 9.33 | 9.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 151.54196 151.54196 -0.5606133 -0.5606133 294.25274 294.25274 1.635843e+08 1.635843e+08 0.98956057 0.98956057 42000 152.98598 152.98598 -0.5537369 -0.5537369 297.03299 297.03299 1.919055e+08 1.919055e+08 0.85111174 0.85111174 Loop time of 1.29979 on 1 procs for 1000 steps with 4000 atoms Performance: 66.472 ns/day, 0.361 hours/ns, 769.357 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52841 | 0.52841 | 0.52841 | 0.0 | 40.65 Neigh | 0.20444 | 0.20444 | 0.20444 | 0.0 | 15.73 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 2.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.5069 | 0.5069 | 0.5069 | 0.0 | 39.00 Other | | 0.03098 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 53 Dangerous builds = 0 if "${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 191905497.134872 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:04:05