# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.3057999908924103*${_u_distance} variable latticeconst_converted equal 3.3057999908924103*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30579999089241 Lattice spacing in x,y,z = 3.3058 3.3058 3.3058 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.058 33.058 33.058) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000334024 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_Ta__MO_261274272789_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36126.8189325202 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*${_u_distance}) variable V0_metal equal 36126.8189325202/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36126.8189325202*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36126.8189325202 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.4586 ghost atom cutoff = 6.4586 binsize = 3.2293, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16119.085 -16119.085 -16200 -16200 313.15 313.15 36126.819 36126.819 2392.2659 2392.2659 1000 -16045.217 -16045.217 -16120.223 -16120.223 290.28114 290.28114 36171.834 36171.834 -2751.2372 -2751.2372 Loop time of 5.59239 on 1 procs for 1000 steps with 2000 atoms Performance: 15.450 ns/day, 1.553 hours/ns, 178.814 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3638 | 5.3638 | 5.3638 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038146 | 0.038146 | 0.038146 | 0.0 | 0.68 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18066 | 0.18066 | 0.18066 | 0.0 | 3.23 Other | | 0.009735 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16045.217 -16045.217 -16120.223 -16120.223 290.28114 290.28114 36171.834 36171.834 -2751.2372 -2751.2372 2000 -16042.381 -16042.381 -16124.201 -16124.201 316.64902 316.64902 36152.796 36152.796 369.5248 369.5248 Loop time of 6.17326 on 1 procs for 1000 steps with 2000 atoms Performance: 13.996 ns/day, 1.715 hours/ns, 161.989 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8829 | 5.8829 | 5.8829 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05851 | 0.05851 | 0.05851 | 0.0 | 0.95 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 3.27 Other | | 0.02997 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116250 ave 116250 max 116250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116250 Ave neighs/atom = 58.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16042.381 -16042.381 -16124.201 -16124.201 316.64902 316.64902 36152.796 36152.796 369.5248 369.5248 3000 -16044.699 -16044.699 -16125.814 -16125.814 313.92295 313.92295 36137.437 36137.437 992.66534 992.66534 Loop time of 6.30788 on 1 procs for 1000 steps with 2000 atoms Performance: 13.697 ns/day, 1.752 hours/ns, 158.532 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0975 | 6.0975 | 6.0975 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038265 | 0.038265 | 0.038265 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 1.94 Other | | 0.04989 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16044.699 -16044.699 -16125.814 -16125.814 313.92295 313.92295 36137.437 36137.437 992.66534 992.66534 4000 -16041.38 -16041.38 -16122.229 -16122.229 312.89649 312.89649 36156.128 36156.128 -903.14864 -903.14864 Loop time of 6.25097 on 1 procs for 1000 steps with 2000 atoms Performance: 13.822 ns/day, 1.736 hours/ns, 159.975 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9608 | 5.9608 | 5.9608 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24152 | 0.24152 | 0.24152 | 0.0 | 3.86 Other | | 0.01009 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116236 ave 116236 max 116236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116236 Ave neighs/atom = 58.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16041.38 -16041.38 -16122.229 -16122.229 312.89649 312.89649 36156.128 36156.128 -903.14864 -903.14864 5000 -16045.05 -16045.05 -16124.723 -16124.723 308.34478 308.34478 36151.363 36151.363 365.39432 365.39432 Loop time of 6.61268 on 1 procs for 1000 steps with 2000 atoms Performance: 13.066 ns/day, 1.837 hours/ns, 151.225 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3831 | 6.3831 | 6.3831 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18151 | 0.18151 | 0.18151 | 0.0 | 2.74 Other | | 0.02989 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116264 ave 116264 max 116264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116264 Ave neighs/atom = 58.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.022749500964, Press = -111.997800707504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16045.05 -16045.05 -16124.723 -16124.723 308.34478 308.34478 36151.363 36151.363 365.39432 365.39432 6000 -16040.331 -16040.331 -16121.135 -16121.135 312.72298 312.72298 36084.25 36084.25 4444.584 4444.584 Loop time of 6.43951 on 1 procs for 1000 steps with 2000 atoms Performance: 13.417 ns/day, 1.789 hours/ns, 155.291 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1869 | 6.1869 | 6.1869 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078266 | 0.078266 | 0.078266 | 0.0 | 1.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 1.93 Other | | 0.04988 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.576545160649, Press = 57.4968147646533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16040.331 -16040.331 -16121.135 -16121.135 312.72298 312.72298 36084.25 36084.25 4444.584 4444.584 7000 -16042.238 -16042.238 -16123.984 -16123.984 316.36772 316.36772 36194.858 36194.858 -3836.4885 -3836.4885 Loop time of 6.73118 on 1 procs for 1000 steps with 2000 atoms Performance: 12.836 ns/day, 1.870 hours/ns, 148.562 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4391 | 6.4391 | 6.4391 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038096 | 0.038096 | 0.038096 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 3.33 Other | | 0.02993 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116286 ave 116286 max 116286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116286 Ave neighs/atom = 58.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.786130214033, Press = 8.09745398448515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16042.238 -16042.238 -16123.984 -16123.984 316.36772 316.36772 36194.858 36194.858 -3836.4885 -3836.4885 8000 -16042.665 -16042.665 -16121.869 -16121.869 306.52964 306.52964 36174.438 36174.438 -2019.3666 -2019.3666 Loop time of 6.04224 on 1 procs for 1000 steps with 2000 atoms Performance: 14.299 ns/day, 1.678 hours/ns, 165.501 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.831 | 5.831 | 5.831 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037966 | 0.037966 | 0.037966 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16356 | 0.16356 | 0.16356 | 0.0 | 2.71 Other | | 0.009737 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.381211637195, Press = 0.871341240854241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16042.665 -16042.665 -16121.869 -16121.869 306.52964 306.52964 36174.438 36174.438 -2019.3666 -2019.3666 9000 -16044.734 -16044.734 -16124.158 -16124.158 307.37799 307.37799 36131.147 36131.147 1592.2107 1592.2107 Loop time of 6.46994 on 1 procs for 1000 steps with 2000 atoms Performance: 13.354 ns/day, 1.797 hours/ns, 154.561 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2795 | 6.2795 | 6.2795 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.59 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 2.20 Other | | 0.009802 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116242 ave 116242 max 116242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116242 Ave neighs/atom = 58.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.369838761079, Press = 5.45384929541153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16044.734 -16044.734 -16124.158 -16124.158 307.37799 307.37799 36131.147 36131.147 1592.2107 1592.2107 10000 -16042.025 -16042.025 -16122.901 -16122.901 312.99779 312.99779 36155.166 36155.166 -786.37767 -786.37767 Loop time of 5.57007 on 1 procs for 1000 steps with 2000 atoms Performance: 15.511 ns/day, 1.547 hours/ns, 179.531 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4367 | 5.4367 | 5.4367 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10493 | 0.10493 | 0.10493 | 0.0 | 1.88 Other | | 0.009917 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116206 ave 116206 max 116206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116206 Ave neighs/atom = 58.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.336574813939, Press = 16.3251205612389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16042.025 -16042.025 -16122.901 -16122.901 312.99779 312.99779 36155.166 36155.166 -786.37767 -786.37767 11000 -16042.576 -16042.576 -16123.4 -16123.4 312.79755 312.79755 36147.45 36147.45 -126.47367 -126.47367 Loop time of 5.74914 on 1 procs for 1000 steps with 2000 atoms Performance: 15.028 ns/day, 1.597 hours/ns, 173.939 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5889 | 5.5889 | 5.5889 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.09257 | 0.09257 | 0.09257 | 0.0 | 1.61 Other | | 0.04974 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116202 ave 116202 max 116202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116202 Ave neighs/atom = 58.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.380237965724, Press = -2.10548420093037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16042.576 -16042.576 -16123.4 -16123.4 312.79755 312.79755 36147.45 36147.45 -126.47367 -126.47367 12000 -16045.887 -16045.887 -16125.583 -16125.583 308.43237 308.43237 36128.868 36128.868 1369.4202 1369.4202 Loop time of 6.10335 on 1 procs for 1000 steps with 2000 atoms Performance: 14.156 ns/day, 1.695 hours/ns, 163.844 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8701 | 5.8701 | 5.8701 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2049 | 0.2049 | 0.2049 | 0.0 | 3.36 Other | | 0.009944 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.392452572428, Press = 0.269376710395916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16045.887 -16045.887 -16125.583 -16125.583 308.43237 308.43237 36128.868 36128.868 1369.4202 1369.4202 13000 -16042.447 -16042.447 -16123.147 -16123.147 312.31816 312.31816 36122.568 36122.568 1540.4981 1540.4981 Loop time of 6.61306 on 1 procs for 1000 steps with 2000 atoms Performance: 13.065 ns/day, 1.837 hours/ns, 151.216 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3105 | 6.3105 | 6.3105 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058455 | 0.058455 | 0.058455 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 3.24 Other | | 0.03003 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.081579546548, Press = 2.42650690465366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16042.447 -16042.447 -16123.147 -16123.147 312.31816 312.31816 36122.568 36122.568 1540.4981 1540.4981 14000 -16045.622 -16045.622 -16126.485 -16126.485 312.94826 312.94826 36159.219 36159.219 -135.3266 -135.3266 Loop time of 6.23488 on 1 procs for 1000 steps with 2000 atoms Performance: 13.858 ns/day, 1.732 hours/ns, 160.388 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0094 | 6.0094 | 6.0094 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19726 | 0.19726 | 0.19726 | 0.0 | 3.16 Other | | 0.00988 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.592328334811, Press = 0.7053739224333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16045.622 -16045.622 -16126.485 -16126.485 312.94826 312.94826 36159.219 36159.219 -135.3266 -135.3266 15000 -16044.836 -16044.836 -16124.545 -16124.545 308.48127 308.48127 36168.271 36168.271 -1763.4291 -1763.4291 Loop time of 5.93856 on 1 procs for 1000 steps with 2000 atoms Performance: 14.549 ns/day, 1.650 hours/ns, 168.391 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6945 | 5.6945 | 5.6945 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.30 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.18594 | 0.18594 | 0.18594 | 0.0 | 3.13 Other | | 0.03993 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116178 ave 116178 max 116178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116178 Ave neighs/atom = 58.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.504730687388, Press = -1.59971726495439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16044.836 -16044.836 -16124.545 -16124.545 308.48127 308.48127 36168.271 36168.271 -1763.4291 -1763.4291 16000 -16045.166 -16045.166 -16124.586 -16124.586 307.36357 307.36357 36108.015 36108.015 3386.0908 3386.0908 Loop time of 5.98422 on 1 procs for 1000 steps with 2000 atoms Performance: 14.438 ns/day, 1.662 hours/ns, 167.106 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7885 | 5.7885 | 5.7885 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058443 | 0.058443 | 0.058443 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12742 | 0.12742 | 0.12742 | 0.0 | 2.13 Other | | 0.00988 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116192 ave 116192 max 116192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116192 Ave neighs/atom = 58.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.632912575963, Press = 1.81354498650643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16045.166 -16045.166 -16124.586 -16124.586 307.36357 307.36357 36108.015 36108.015 3386.0908 3386.0908 17000 -16039.974 -16039.974 -16123.94 -16123.94 324.95941 324.95941 36170.784 36170.784 -1603.1466 -1603.1466 Loop time of 6.02095 on 1 procs for 1000 steps with 2000 atoms Performance: 14.350 ns/day, 1.672 hours/ns, 166.087 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7952 | 5.7952 | 5.7952 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17751 | 0.17751 | 0.17751 | 0.0 | 2.95 Other | | 0.00999 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116248 ave 116248 max 116248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116248 Ave neighs/atom = 58.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.774031623538, Press = 3.72717503038727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16039.974 -16039.974 -16123.94 -16123.94 324.95941 324.95941 36170.784 36170.784 -1603.1466 -1603.1466 18000 -16042.699 -16042.699 -16123.771 -16123.771 313.75552 313.75552 36167.302 36167.302 -1512.6825 -1512.6825 Loop time of 6.04511 on 1 procs for 1000 steps with 2000 atoms Performance: 14.293 ns/day, 1.679 hours/ns, 165.423 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8306 | 5.8306 | 5.8306 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038444 | 0.038444 | 0.038444 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16619 | 0.16619 | 0.16619 | 0.0 | 2.75 Other | | 0.009869 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.782417969485, Press = -0.0937584523486001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16042.699 -16042.699 -16123.771 -16123.771 313.75552 313.75552 36167.302 36167.302 -1512.6825 -1512.6825 19000 -16043.749 -16043.749 -16123.074 -16123.074 306.99442 306.99442 36094.476 36094.476 4202.6677 4202.6677 Loop time of 5.93665 on 1 procs for 1000 steps with 2000 atoms Performance: 14.554 ns/day, 1.649 hours/ns, 168.445 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6574 | 5.6574 | 5.6574 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25149 | 0.25149 | 0.25149 | 0.0 | 4.24 Other | | 0.0097 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116194 ave 116194 max 116194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116194 Ave neighs/atom = 58.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.721618576931, Press = 1.87353225874068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16043.749 -16043.749 -16123.074 -16123.074 306.99442 306.99442 36094.476 36094.476 4202.6677 4202.6677 20000 -16037.613 -16037.613 -16121.997 -16121.997 326.57745 326.57745 36169.356 36169.356 -1642.6427 -1642.6427 Loop time of 5.97402 on 1 procs for 1000 steps with 2000 atoms Performance: 14.463 ns/day, 1.659 hours/ns, 167.391 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7613 | 5.7613 | 5.7613 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18493 | 0.18493 | 0.18493 | 0.0 | 3.10 Other | | 0.009729 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.827610385165, Press = 3.65511284687067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16037.613 -16037.613 -16121.997 -16121.997 326.57745 326.57745 36169.356 36169.356 -1642.6427 -1642.6427 21000 -16044.608 -16044.608 -16125.191 -16125.191 311.86694 311.86694 36147.084 36147.084 147.63748 147.63748 Loop time of 5.94554 on 1 procs for 1000 steps with 2000 atoms Performance: 14.532 ns/day, 1.652 hours/ns, 168.193 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7617 | 5.7617 | 5.7617 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.31 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.155 | 0.155 | 0.155 | 0.0 | 2.61 Other | | 0.01056 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116254 ave 116254 max 116254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116254 Ave neighs/atom = 58.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.864277113082, Press = -1.38661542243969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16044.608 -16044.608 -16125.191 -16125.191 311.86694 311.86694 36147.084 36147.084 147.63748 147.63748 22000 -16040.513 -16040.513 -16121.882 -16121.882 314.90817 314.90817 36120.532 36120.532 2048.6383 2048.6383 Loop time of 5.61981 on 1 procs for 1000 steps with 2000 atoms Performance: 15.374 ns/day, 1.561 hours/ns, 177.942 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3575 | 5.3575 | 5.3575 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038201 | 0.038201 | 0.038201 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19429 | 0.19429 | 0.19429 | 0.0 | 3.46 Other | | 0.02981 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.943133055812, Press = -1.32963603699434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16040.513 -16040.513 -16121.882 -16121.882 314.90817 314.90817 36120.532 36120.532 2048.6383 2048.6383 23000 -16044.028 -16044.028 -16125.456 -16125.456 315.1354 315.1354 36147.032 36147.032 310.04909 310.04909 Loop time of 5.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 15.024 ns/day, 1.597 hours/ns, 173.886 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4991 | 5.4991 | 5.4991 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16402 | 0.16402 | 0.16402 | 0.0 | 2.85 Other | | 0.04968 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116274 ave 116274 max 116274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116274 Ave neighs/atom = 58.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.910211798459, Press = 3.53534954534579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16044.028 -16044.028 -16125.456 -16125.456 315.1354 315.1354 36147.032 36147.032 310.04909 310.04909 24000 -16042.776 -16042.776 -16123.164 -16123.164 311.11125 311.11125 36217.193 36217.193 -5283.7542 -5283.7542 Loop time of 5.81893 on 1 procs for 1000 steps with 2000 atoms Performance: 14.848 ns/day, 1.616 hours/ns, 171.853 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6476 | 5.6476 | 5.6476 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14392 | 0.14392 | 0.14392 | 0.0 | 2.47 Other | | 0.00953 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.843201393977, Press = 1.23597124535134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16042.776 -16042.776 -16123.164 -16123.164 311.11125 311.11125 36217.193 36217.193 -5283.7542 -5283.7542 25000 -16045.254 -16045.254 -16125.029 -16125.029 308.73768 308.73768 36134.784 36134.784 985.48563 985.48563 Loop time of 6.02536 on 1 procs for 1000 steps with 2000 atoms Performance: 14.339 ns/day, 1.674 hours/ns, 165.965 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7921 | 5.7921 | 5.7921 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18503 | 0.18503 | 0.18503 | 0.0 | 3.07 Other | | 0.0099 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116192 ave 116192 max 116192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116192 Ave neighs/atom = 58.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.671965339384, Press = 1.88277754857393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16045.254 -16045.254 -16125.029 -16125.029 308.73768 308.73768 36134.784 36134.784 985.48563 985.48563 26000 -16045.562 -16045.562 -16125.226 -16125.226 308.31083 308.31083 36180.421 36180.421 -2303.3783 -2303.3783 Loop time of 5.32689 on 1 procs for 1000 steps with 2000 atoms Performance: 16.220 ns/day, 1.480 hours/ns, 187.727 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1349 | 5.1349 | 5.1349 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16421 | 0.16421 | 0.16421 | 0.0 | 3.08 Other | | 0.00961 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116212 ave 116212 max 116212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116212 Ave neighs/atom = 58.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633149777913, Press = 0.596349485894886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16045.562 -16045.562 -16125.226 -16125.226 308.31083 308.31083 36180.421 36180.421 -2303.3783 -2303.3783 27000 -16042.346 -16042.346 -16122.792 -16122.792 311.33468 311.33468 36154.915 36154.915 -200.28822 -200.28822 Loop time of 5.95648 on 1 procs for 1000 steps with 2000 atoms Performance: 14.505 ns/day, 1.655 hours/ns, 167.884 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6839 | 5.6839 | 5.6839 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058187 | 0.058187 | 0.058187 | 0.0 | 0.98 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16449 | 0.16449 | 0.16449 | 0.0 | 2.76 Other | | 0.0499 | | | 0.84 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116230 ave 116230 max 116230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116230 Ave neighs/atom = 58.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477543335898, Press = -0.443802834476289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16042.346 -16042.346 -16122.792 -16122.792 311.33468 311.33468 36154.915 36154.915 -200.28822 -200.28822 28000 -16044.587 -16044.587 -16123.693 -16123.693 306.14909 306.14909 36148.594 36148.594 141.20255 141.20255 Loop time of 5.95774 on 1 procs for 1000 steps with 2000 atoms Performance: 14.502 ns/day, 1.655 hours/ns, 167.849 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7213 | 5.7213 | 5.7213 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078212 | 0.078212 | 0.078212 | 0.0 | 1.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 2.43 Other | | 0.01355 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.447706732102, Press = 0.127616877918977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16044.587 -16044.587 -16123.693 -16123.693 306.14909 306.14909 36148.594 36148.594 141.20255 141.20255 29000 -16042.388 -16042.388 -16121.954 -16121.954 307.93084 307.93084 36111.975 36111.975 2577.1076 2577.1076 Loop time of 4.86418 on 1 procs for 1000 steps with 2000 atoms Performance: 17.763 ns/day, 1.351 hours/ns, 205.585 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6713 | 4.6713 | 4.6713 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 3.39 Other | | 0.009647 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116186 ave 116186 max 116186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116186 Ave neighs/atom = 58.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.290032998819, Press = 0.578983676303004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16042.388 -16042.388 -16121.954 -16121.954 307.93084 307.93084 36111.975 36111.975 2577.1076 2577.1076 30000 -16045.274 -16045.274 -16124.758 -16124.758 307.61193 307.61193 36153.492 36153.492 -351.035 -351.035 Loop time of 5.31464 on 1 procs for 1000 steps with 2000 atoms Performance: 16.257 ns/day, 1.476 hours/ns, 188.160 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.143 | 5.143 | 5.143 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038055 | 0.038055 | 0.038055 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12385 | 0.12385 | 0.12385 | 0.0 | 2.33 Other | | 0.009719 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116234 ave 116234 max 116234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116234 Ave neighs/atom = 58.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.261149929093, Press = 1.27168369264442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16045.274 -16045.274 -16124.758 -16124.758 307.61193 307.61193 36153.492 36153.492 -351.035 -351.035 31000 -16042.339 -16042.339 -16122.662 -16122.662 310.86063 310.86063 36160.358 36160.358 -1000.6667 -1000.6667 Loop time of 4.28064 on 1 procs for 1000 steps with 2000 atoms Performance: 20.184 ns/day, 1.189 hours/ns, 233.610 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1276 | 4.1276 | 4.1276 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12539 | 0.12539 | 0.12539 | 0.0 | 2.93 Other | | 0.00974 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.252795774725, Press = 1.06194307100671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16042.339 -16042.339 -16122.662 -16122.662 310.86063 310.86063 36160.358 36160.358 -1000.6667 -1000.6667 32000 -16043.683 -16043.683 -16124.553 -16124.553 312.9761 312.9761 36144.005 36144.005 469.00956 469.00956 Loop time of 4.58941 on 1 procs for 1000 steps with 2000 atoms Performance: 18.826 ns/day, 1.275 hours/ns, 217.893 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3185 | 4.3185 | 4.3185 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078061 | 0.078061 | 0.078061 | 0.0 | 1.70 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16326 | 0.16326 | 0.16326 | 0.0 | 3.56 Other | | 0.02959 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271329663785, Press = -1.1518728770308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16043.683 -16043.683 -16124.553 -16124.553 312.9761 312.9761 36144.005 36144.005 469.00956 469.00956 33000 -16041.56 -16041.56 -16122.665 -16122.665 313.88706 313.88706 36114.909 36114.909 2443.9745 2443.9745 Loop time of 5.92389 on 1 procs for 1000 steps with 2000 atoms Performance: 14.585 ns/day, 1.646 hours/ns, 168.808 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7015 | 5.7015 | 5.7015 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17471 | 0.17471 | 0.17471 | 0.0 | 2.95 Other | | 0.009655 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116210 ave 116210 max 116210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116210 Ave neighs/atom = 58.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236414616394, Press = 0.931544228281583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16041.56 -16041.56 -16122.665 -16122.665 313.88706 313.88706 36114.909 36114.909 2443.9745 2443.9745 34000 -16044.557 -16044.557 -16124.569 -16124.569 309.65671 309.65671 36197.092 36197.092 -3478.2748 -3478.2748 Loop time of 5.9103 on 1 procs for 1000 steps with 2000 atoms Performance: 14.619 ns/day, 1.642 hours/ns, 169.196 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.628 | 5.628 | 5.628 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058058 | 0.058058 | 0.058058 | 0.0 | 0.98 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21455 | 0.21455 | 0.21455 | 0.0 | 3.63 Other | | 0.00968 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116272 ave 116272 max 116272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116272 Ave neighs/atom = 58.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216953484823, Press = -0.586593527464873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16044.557 -16044.557 -16124.569 -16124.569 309.65671 309.65671 36197.092 36197.092 -3478.2748 -3478.2748 35000 -16042.595 -16042.595 -16123.35 -16123.35 312.53208 312.53208 36124.064 36124.064 1994.9697 1994.9697 Loop time of 4.31746 on 1 procs for 1000 steps with 2000 atoms Performance: 20.012 ns/day, 1.199 hours/ns, 231.618 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0648 | 4.0648 | 4.0648 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07799 | 0.07799 | 0.07799 | 0.0 | 1.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 3.82 Other | | 0.009701 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116208 ave 116208 max 116208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116208 Ave neighs/atom = 58.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.253328286176, Press = 1.55590458427402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16042.595 -16042.595 -16123.35 -16123.35 312.53208 312.53208 36124.064 36124.064 1994.9697 1994.9697 36000 -16041.668 -16041.668 -16121.866 -16121.866 310.37732 310.37732 36130.545 36130.545 907.03705 907.03705 Loop time of 5.88374 on 1 procs for 1000 steps with 2000 atoms Performance: 14.685 ns/day, 1.634 hours/ns, 169.960 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6514 | 5.6514 | 5.6514 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.65 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 2.80 Other | | 0.02974 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116244 ave 116244 max 116244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116244 Ave neighs/atom = 58.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.173258829537, Press = 1.5821611325194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16041.668 -16041.668 -16121.866 -16121.866 310.37732 310.37732 36130.545 36130.545 907.03705 907.03705 37000 -16046.258 -16046.258 -16126.657 -16126.657 311.15506 311.15506 36162.585 36162.585 -684.53985 -684.53985 Loop time of 4.70837 on 1 procs for 1000 steps with 2000 atoms Performance: 18.350 ns/day, 1.308 hours/ns, 212.388 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4535 | 4.4535 | 4.4535 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038079 | 0.038079 | 0.038079 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18715 | 0.18715 | 0.18715 | 0.0 | 3.97 Other | | 0.02964 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116272 ave 116272 max 116272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116272 Ave neighs/atom = 58.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.122400987937, Press = -1.03922881691602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16046.258 -16046.258 -16126.657 -16126.657 311.15506 311.15506 36162.585 36162.585 -684.53985 -684.53985 38000 -16043.836 -16043.836 -16125.156 -16125.156 314.71752 314.71752 36137.673 36137.673 985.32319 985.32319 Loop time of 5.65201 on 1 procs for 1000 steps with 2000 atoms Performance: 15.287 ns/day, 1.570 hours/ns, 176.928 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4299 | 5.4299 | 5.4299 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19487 | 0.19487 | 0.19487 | 0.0 | 3.45 Other | | 0.009569 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116170 ave 116170 max 116170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116170 Ave neighs/atom = 58.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.137751305948, Press = 1.76863869277813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16043.836 -16043.836 -16125.156 -16125.156 314.71752 314.71752 36137.673 36137.673 985.32319 985.32319 39000 -16037.076 -16037.076 -16121.003 -16121.003 324.80338 324.80338 36173.777 36173.777 -2611.8549 -2611.8549 Loop time of 5.72635 on 1 procs for 1000 steps with 2000 atoms Performance: 15.088 ns/day, 1.591 hours/ns, 174.631 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5251 | 5.5251 | 5.5251 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017949 | 0.017949 | 0.017949 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17356 | 0.17356 | 0.17356 | 0.0 | 3.03 Other | | 0.009691 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116228 ave 116228 max 116228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116228 Ave neighs/atom = 58.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186818836217, Press = -0.481376558753976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16037.076 -16037.076 -16121.003 -16121.003 324.80338 324.80338 36173.777 36173.777 -2611.8549 -2611.8549 40000 -16044.503 -16044.503 -16125.68 -16125.68 314.16501 314.16501 36136.845 36136.845 1229.5822 1229.5822 Loop time of 5.01918 on 1 procs for 1000 steps with 2000 atoms Performance: 17.214 ns/day, 1.394 hours/ns, 199.236 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8177 | 4.8177 | 4.8177 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15385 | 0.15385 | 0.15385 | 0.0 | 3.07 Other | | 0.009791 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116274 ave 116274 max 116274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116274 Ave neighs/atom = 58.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.267008623548, Press = 0.682949169028925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16044.503 -16044.503 -16125.68 -16125.68 314.16501 314.16501 36136.845 36136.845 1229.5822 1229.5822 41000 -16040.813 -16040.813 -16123.182 -16123.182 318.77659 318.77659 36153.522 36153.522 -106.13445 -106.13445 Loop time of 5.48832 on 1 procs for 1000 steps with 2000 atoms Performance: 15.743 ns/day, 1.525 hours/ns, 182.205 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3061 | 5.3061 | 5.3061 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 2.81 Other | | 0.009827 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116214 ave 116214 max 116214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116214 Ave neighs/atom = 58.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.235950811214, Press = -0.22392255782244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16040.813 -16040.813 -16123.182 -16123.182 318.77659 318.77659 36153.522 36153.522 -106.13445 -106.13445 42000 -16043.554 -16043.554 -16124.106 -16124.106 311.74333 311.74333 36170.699 36170.699 -1563.0167 -1563.0167 Loop time of 3.93272 on 1 procs for 1000 steps with 2000 atoms Performance: 21.970 ns/day, 1.092 hours/ns, 254.277 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8009 | 3.8009 | 3.8009 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017862 | 0.017862 | 0.017862 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10439 | 0.10439 | 0.10439 | 0.0 | 2.65 Other | | 0.009533 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116232 ave 116232 max 116232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116232 Ave neighs/atom = 58.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220816100385, Press = -0.508871275052419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16043.554 -16043.554 -16124.106 -16124.106 311.74333 311.74333 36170.699 36170.699 -1563.0167 -1563.0167 43000 -16045.869 -16045.869 -16125.692 -16125.692 308.92192 308.92192 36131.379 36131.379 1353.8668 1353.8668 Loop time of 4.49606 on 1 procs for 1000 steps with 2000 atoms Performance: 19.217 ns/day, 1.249 hours/ns, 222.417 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3251 | 4.3251 | 4.3251 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14371 | 0.14371 | 0.14371 | 0.0 | 3.20 Other | | 0.009554 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116200 ave 116200 max 116200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116200 Ave neighs/atom = 58.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.21696293795, Press = -0.650199374067936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16045.869 -16045.869 -16125.692 -16125.692 308.92192 308.92192 36131.379 36131.379 1353.8668 1353.8668 44000 -16041.891 -16041.891 -16122.121 -16122.121 310.49952 310.49952 36139.37 36139.37 688.05643 688.05643 Loop time of 5.25288 on 1 procs for 1000 steps with 2000 atoms Performance: 16.448 ns/day, 1.459 hours/ns, 190.372 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1216 | 5.1216 | 5.1216 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10395 | 0.10395 | 0.10395 | 0.0 | 1.98 Other | | 0.009575 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116226 ave 116226 max 116226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116226 Ave neighs/atom = 58.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.205152385146, Press = 1.56034754816857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16041.891 -16041.891 -16122.121 -16122.121 310.49952 310.49952 36139.37 36139.37 688.05643 688.05643 45000 -16042.99 -16042.99 -16123.975 -16123.975 313.42013 313.42013 36189.874 36189.874 -2821.3303 -2821.3303 Loop time of 5.85772 on 1 procs for 1000 steps with 2000 atoms Performance: 14.750 ns/day, 1.627 hours/ns, 170.715 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6645 | 5.6645 | 5.6645 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14518 | 0.14518 | 0.14518 | 0.0 | 2.48 Other | | 0.00977 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116240 ave 116240 max 116240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116240 Ave neighs/atom = 58.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.212699594998, Press = -0.84772611701145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16042.99 -16042.99 -16123.975 -16123.975 313.42013 313.42013 36189.874 36189.874 -2821.3303 -2821.3303 46000 -16042.096 -16042.096 -16124.824 -16124.824 320.16781 320.16781 36125.623 36125.623 1874.1441 1874.1441 Loop time of 3.40605 on 1 procs for 1000 steps with 2000 atoms Performance: 25.367 ns/day, 0.946 hours/ns, 293.595 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2713 | 3.2713 | 3.2713 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017943 | 0.017943 | 0.017943 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10707 | 0.10707 | 0.10707 | 0.0 | 3.14 Other | | 0.009671 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116256 ave 116256 max 116256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116256 Ave neighs/atom = 58.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.136251239999, Press = 1.35699259941398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16042.096 -16042.096 -16124.824 -16124.824 320.16781 320.16781 36125.623 36125.623 1874.1441 1874.1441 47000 -16043.967 -16043.967 -16124.097 -16124.097 310.10884 310.10884 36159.006 36159.006 -1015.4126 -1015.4126 Loop time of 4.20458 on 1 procs for 1000 steps with 2000 atoms Performance: 20.549 ns/day, 1.168 hours/ns, 237.836 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0709 | 4.0709 | 4.0709 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 2.52 Other | | 0.009684 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116246 ave 116246 max 116246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116246 Ave neighs/atom = 58.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.165383614104, Press = -0.293744191370121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16043.967 -16043.967 -16124.097 -16124.097 310.10884 310.10884 36159.006 36159.006 -1015.4126 -1015.4126 48000 -16039.528 -16039.528 -16121.808 -16121.808 318.43103 318.43103 36120.073 36120.073 1810.6901 1810.6901 Loop time of 4.28223 on 1 procs for 1000 steps with 2000 atoms Performance: 20.176 ns/day, 1.190 hours/ns, 233.523 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.07 | 4.07 | 4.07 | 0.0 | 95.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037842 | 0.037842 | 0.037842 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 3.85 Other | | 0.009552 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116222 ave 116222 max 116222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116222 Ave neighs/atom = 58.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.216815884066, Press = 0.565406228184016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16039.528 -16039.528 -16121.808 -16121.808 318.43103 318.43103 36120.073 36120.073 1810.6901 1810.6901 49000 -16043.211 -16043.211 -16122.975 -16122.975 308.69393 308.69393 36176.24 36176.24 -2084.9421 -2084.9421 Loop time of 4.45038 on 1 procs for 1000 steps with 2000 atoms Performance: 19.414 ns/day, 1.236 hours/ns, 224.700 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3361 | 4.3361 | 4.3361 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.40 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.086618 | 0.086618 | 0.086618 | 0.0 | 1.95 Other | | 0.009652 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116278 ave 116278 max 116278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116278 Ave neighs/atom = 58.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.226470987216, Press = 0.819420367675957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16043.211 -16043.211 -16122.975 -16122.975 308.69393 308.69393 36176.24 36176.24 -2084.9421 -2084.9421 50000 -16039.294 -16039.294 -16119.989 -16119.989 312.29579 312.29579 36126.061 36126.061 1395.6996 1395.6996 Loop time of 3.98548 on 1 procs for 1000 steps with 2000 atoms Performance: 21.679 ns/day, 1.107 hours/ns, 250.911 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8318 | 3.8318 | 3.8318 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017751 | 0.017751 | 0.017751 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12618 | 0.12618 | 0.12618 | 0.0 | 3.17 Other | | 0.009717 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116252 ave 116252 max 116252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116252 Ave neighs/atom = 58.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262947049962, Press = -0.350076600427914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16039.294 -16039.294 -16119.989 -16119.989 312.29579 312.29579 36126.061 36126.061 1395.6996 1395.6996 51000 -16044.857 -16044.857 -16126.527 -16126.527 316.0715 316.0715 36149.288 36149.288 216.90402 216.90402 Loop time of 4.79444 on 1 procs for 1000 steps with 2000 atoms Performance: 18.021 ns/day, 1.332 hours/ns, 208.575 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6221 | 4.6221 | 4.6221 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14491 | 0.14491 | 0.14491 | 0.0 | 3.02 Other | | 0.009553 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116238 ave 116238 max 116238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116238 Ave neighs/atom = 58.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.312480370857, Press = 0.539681635695404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16044.857 -16044.857 -16126.527 -16126.527 316.0715 316.0715 36149.288 36149.288 216.90402 216.90402 52000 -16044.785 -16044.785 -16123.975 -16123.975 306.47373 306.47373 36156.84 36156.84 -937.52843 -937.52843 Loop time of 3.54755 on 1 procs for 1000 steps with 2000 atoms Performance: 24.355 ns/day, 0.985 hours/ns, 281.885 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4139 | 3.4139 | 3.4139 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086013 | 0.086013 | 0.086013 | 0.0 | 2.42 Other | | 0.02955 | | | 0.83 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116216 ave 116216 max 116216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116216 Ave neighs/atom = 58.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 36148.3312240504 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0