# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0133729 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.208 43614.208 3204.7012 3204.7012 1000 -2533.8736 -2533.8736 -4992.557 -4992.557 4756.4897 4756.4897 396625.46 396625.46 33146.367 33146.367 Loop time of 9.38125 on 1 procs for 1000 steps with 4000 atoms Performance: 9.210 ns/day, 2.606 hours/ns, 106.596 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2492 | 7.2492 | 7.2492 | 0.0 | 77.27 Neigh | 1.7152 | 1.7152 | 1.7152 | 0.0 | 18.28 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34875 | 0.34875 | 0.34875 | 0.0 | 3.72 Other | | 0.03031 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52040 ave 52040 max 52040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52040 Ave neighs/atom = 13.01 Neighbor list builds = 98 Dangerous builds = 97 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2534.1809 -2534.1809 -4992.8643 -4992.8643 4756.4897 4756.4897 396625.46 396625.46 33144.58 33144.58 2000 -4648.6808 -4648.6808 -5298.8239 -5298.8239 1257.746 1257.746 505665.63 505665.63 -8894.2046 -8894.2046 Loop time of 4.58588 on 1 procs for 1000 steps with 4000 atoms Performance: 18.840 ns/day, 1.274 hours/ns, 218.061 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4194 | 3.4194 | 3.4194 | 0.0 | 74.56 Neigh | 0.78481 | 0.78481 | 0.78481 | 0.0 | 17.11 Comm | 0.047761 | 0.047761 | 0.047761 | 0.0 | 1.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30455 | 0.30455 | 0.30455 | 0.0 | 6.64 Other | | 0.02931 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429 ave 2429 max 2429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41168 ave 41168 max 41168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41168 Ave neighs/atom = 10.292 Neighbor list builds = 100 Dangerous builds = 100 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.447 | 5.447 | 5.447 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -4648.6808 -4648.6808 -5298.8239 -5298.8239 1257.746 1257.746 505665.63 505665.63 -8894.2046 -8894.2046 3000 -4837.5073 -4837.5073 -5495.4869 -5495.4869 1272.906 1272.906 632605.81 632605.81 -3035.5483 -3035.5483 Loop time of 4.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 19.994 ns/day, 1.200 hours/ns, 231.412 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2401 | 3.2401 | 3.2401 | 0.0 | 74.98 Neigh | 0.69055 | 0.69055 | 0.69055 | 0.0 | 15.98 Comm | 0.086404 | 0.086404 | 0.086404 | 0.0 | 2.00 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.27525 | 0.27525 | 0.27525 | 0.0 | 6.37 Other | | 0.02896 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2264 ave 2264 max 2264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33646 ave 33646 max 33646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33646 Ave neighs/atom = 8.4115 Neighbor list builds = 100 Dangerous builds = 100 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4837.5073 -4837.5073 -5495.4869 -5495.4869 1272.906 1272.906 632605.81 632605.81 -3035.5483 -3035.5483 4000 -3621.3129 -3621.3129 -5403.9841 -5403.9841 3448.6984 3448.6984 797667.9 797667.9 20980.751 20980.751 Loop time of 3.93035 on 1 procs for 1000 steps with 4000 atoms Performance: 21.983 ns/day, 1.092 hours/ns, 254.430 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7958 | 2.7958 | 2.7958 | 0.0 | 71.13 Neigh | 0.70351 | 0.70351 | 0.70351 | 0.0 | 17.90 Comm | 0.064592 | 0.064592 | 0.064592 | 0.0 | 1.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.35731 | 0.35731 | 0.35731 | 0.0 | 9.09 Other | | 0.00903 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2062 ave 2062 max 2062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27650 ave 27650 max 27650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27650 Ave neighs/atom = 6.9125 Neighbor list builds = 99 Dangerous builds = 98 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3621.3129 -3621.3129 -5403.9841 -5403.9841 3448.6984 3448.6984 797667.9 797667.9 20980.751 20980.751 5000 -5220.8351 -5220.8351 -5446.3811 -5446.3811 436.33389 436.33389 939630.66 939630.66 -2052.8817 -2052.8817 Loop time of 3.52731 on 1 procs for 1000 steps with 4000 atoms Performance: 24.495 ns/day, 0.980 hours/ns, 283.502 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4936 | 2.4936 | 2.4936 | 0.0 | 70.69 Neigh | 0.53342 | 0.53342 | 0.53342 | 0.0 | 15.12 Comm | 0.023331 | 0.023331 | 0.023331 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44799 | 0.44799 | 0.44799 | 0.0 | 12.70 Other | | 0.02893 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1950 ave 1950 max 1950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24406 ave 24406 max 24406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24406 Ave neighs/atom = 6.1015 Neighbor list builds = 99 Dangerous builds = 97 if "${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 = ${P}" flag: Temp = 2814.61223666898, Press = 2298.00034404913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -5220.8351 -5220.8351 -5446.3811 -5446.3811 436.33389 436.33389 939630.66 939630.66 -2052.8817 -2052.8817 6000 -5309.5166 -5309.5166 -5481.437 -5481.437 332.59166 332.59166 1140667 1140667 -604.34137 -604.34137 Loop time of 3.28777 on 1 procs for 1000 steps with 4000 atoms Performance: 26.279 ns/day, 0.913 hours/ns, 304.158 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2129 | 2.2129 | 2.2129 | 0.0 | 67.31 Neigh | 0.41427 | 0.41427 | 0.41427 | 0.0 | 12.60 Comm | 0.10213 | 0.10213 | 0.10213 | 0.0 | 3.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54991 | 0.54991 | 0.54991 | 0.0 | 16.73 Other | | 0.008578 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1803 ave 1803 max 1803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21198 ave 21198 max 21198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21198 Ave neighs/atom = 5.2995 Neighbor list builds = 99 Dangerous builds = 98 if "${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 = ${P}" flag: Temp = 3339.48780212333, Press = 1237.90722858563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -5309.5166 -5309.5166 -5481.437 -5481.437 332.59166 332.59166 1140667 1140667 -604.34137 -604.34137 7000 -5388.232 -5388.232 -5502.5924 -5502.5924 221.23789 221.23789 1359667.5 1359667.5 -430.51263 -430.51263 Loop time of 3.35048 on 1 procs for 1000 steps with 4000 atoms Performance: 25.787 ns/day, 0.931 hours/ns, 298.465 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3416 | 2.3416 | 2.3416 | 0.0 | 69.89 Neigh | 0.49723 | 0.49723 | 0.49723 | 0.0 | 14.84 Comm | 0.060967 | 0.060967 | 0.060967 | 0.0 | 1.82 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.44184 | 0.44184 | 0.44184 | 0.0 | 13.19 Other | | 0.008771 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1701 ave 1701 max 1701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18914 ave 18914 max 18914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18914 Ave neighs/atom = 4.7285 Neighbor list builds = 97 Dangerous builds = 92 if "${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 = ${P}" flag: Temp = 3070.40824698481, Press = 921.007668827347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5388.232 -5388.232 -5502.5924 -5502.5924 221.23789 221.23789 1359667.5 1359667.5 -430.51263 -430.51263 8000 -5304.271 -5304.271 -5541.8377 -5541.8377 459.58895 459.58895 1590497.7 1590497.7 -1886.8534 -1886.8534 Loop time of 3.11064 on 1 procs for 1000 steps with 4000 atoms Performance: 27.776 ns/day, 0.864 hours/ns, 321.477 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0918 | 2.0918 | 2.0918 | 0.0 | 67.25 Neigh | 0.39964 | 0.39964 | 0.39964 | 0.0 | 12.85 Comm | 0.089959 | 0.089959 | 0.089959 | 0.0 | 2.89 Output | 0.020089 | 0.020089 | 0.020089 | 0.0 | 0.65 Modify | 0.48036 | 0.48036 | 0.48036 | 0.0 | 15.44 Other | | 0.02881 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17120 ave 17120 max 17120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17120 Ave neighs/atom = 4.28 Neighbor list builds = 97 Dangerous builds = 89 if "${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 = ${P}" flag: Temp = 2957.33871032464, Press = 694.947370302662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5304.271 -5304.271 -5541.8377 -5541.8377 459.58895 459.58895 1590497.7 1590497.7 -1886.8534 -1886.8534 9000 -5545.5739 -5545.5739 -5568.4545 -5568.4545 44.264138 44.264138 1891807.4 1891807.4 -183.1553 -183.1553 Loop time of 2.80479 on 1 procs for 1000 steps with 4000 atoms Performance: 30.804 ns/day, 0.779 hours/ns, 356.533 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 66.51 Neigh | 0.31516 | 0.31516 | 0.31516 | 0.0 | 11.24 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5961 | 0.5961 | 0.5961 | 0.0 | 21.25 Other | | 0.009053 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1532 ave 1532 max 1532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 3.902 Neighbor list builds = 93 Dangerous builds = 84 if "${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 = ${P}" flag: Temp = 2692.019919098, Press = 628.687568078165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -5545.5739 -5545.5739 -5568.4545 -5568.4545 44.264138 44.264138 1891807.4 1891807.4 -183.1553 -183.1553 10000 -5095.8342 -5095.8342 -5587.849 -5587.849 951.83594 951.83594 2195564.9 2195564.9 105.43141 105.43141 Loop time of 2.75409 on 1 procs for 1000 steps with 4000 atoms Performance: 31.372 ns/day, 0.765 hours/ns, 363.096 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 59.14 Neigh | 0.33075 | 0.33075 | 0.33075 | 0.0 | 12.01 Comm | 0.038158 | 0.038158 | 0.038158 | 0.0 | 1.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.74697 | 0.74697 | 0.74697 | 0.0 | 27.12 Other | | 0.009273 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1430 ave 1430 max 1430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14556 Ave neighs/atom = 3.639 Neighbor list builds = 89 Dangerous builds = 71 if "${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 = ${P}" flag: Temp = 2468.57336730426, Press = 570.947576723238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5095.8342 -5095.8342 -5587.849 -5587.849 951.83594 951.83594 2195564.9 2195564.9 105.43141 105.43141 11000 -4051.6955 -4051.6955 -5617.0928 -5617.0928 3028.3673 3028.3673 2532007.5 2532007.5 592.49245 592.49245 Loop time of 2.83447 on 1 procs for 1000 steps with 4000 atoms Performance: 30.482 ns/day, 0.787 hours/ns, 352.800 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.831 | 1.831 | 1.831 | 0.0 | 64.60 Neigh | 0.26752 | 0.26752 | 0.26752 | 0.0 | 9.44 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 1.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.68944 | 0.68944 | 0.68944 | 0.0 | 24.32 Other | | 0.009816 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13772 ave 13772 max 13772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13772 Ave neighs/atom = 3.443 Neighbor list builds = 79 Dangerous builds = 60 if "${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 = ${P}" flag: Temp = 2219.33679768451, Press = 504.031045365294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -4051.6955 -4051.6955 -5617.0928 -5617.0928 3028.3673 3028.3673 2532007.5 2532007.5 592.49245 592.49245 12000 -5367.9283 -5367.9283 -5610.4962 -5610.4962 469.26402 469.26402 2858405.2 2858405.2 13.42795 13.42795 Loop time of 3.05999 on 1 procs for 1000 steps with 4000 atoms Performance: 28.235 ns/day, 0.850 hours/ns, 326.798 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0283 | 2.0283 | 2.0283 | 0.0 | 66.28 Neigh | 0.31769 | 0.31769 | 0.31769 | 0.0 | 10.38 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66822 | 0.66822 | 0.66822 | 0.0 | 21.84 Other | | 0.03018 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1315 ave 1315 max 1315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13216 ave 13216 max 13216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13216 Ave neighs/atom = 3.304 Neighbor list builds = 73 Dangerous builds = 51 if "${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 = ${P}" flag: Temp = 2042.68299458175, Press = 446.385122101319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5367.9283 -5367.9283 -5610.4962 -5610.4962 469.26402 469.26402 2858405.2 2858405.2 13.42795 13.42795 13000 -5574.6369 -5574.6369 -5607.8987 -5607.8987 64.347372 64.347372 3177484.6 3177484.6 -60.036091 -60.036091 Loop time of 2.84029 on 1 procs for 1000 steps with 4000 atoms Performance: 30.419 ns/day, 0.789 hours/ns, 352.077 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6081 | 1.6081 | 1.6081 | 0.0 | 56.62 Neigh | 0.20081 | 0.20081 | 0.20081 | 0.0 | 7.07 Comm | 0.035152 | 0.035152 | 0.035152 | 0.0 | 1.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.9745 | 0.9745 | 0.9745 | 0.0 | 34.31 Other | | 0.02171 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1256 ave 1256 max 1256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12820 ave 12820 max 12820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12820 Ave neighs/atom = 3.205 Neighbor list builds = 68 Dangerous builds = 44 if "${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 = ${P}" flag: Temp = 1862.65079415876, Press = 408.540321307013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5574.6369 -5574.6369 -5607.8987 -5607.8987 64.347372 64.347372 3177484.6 3177484.6 -60.036091 -60.036091 14000 -5546.3408 -5546.3408 -5605.8556 -5605.8556 115.13552 115.13552 3450998.6 3450998.6 -21.922766 -21.922766 Loop time of 3.12022 on 1 procs for 1000 steps with 4000 atoms Performance: 27.690 ns/day, 0.867 hours/ns, 320.490 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9248 | 1.9248 | 1.9248 | 0.0 | 61.69 Neigh | 0.15022 | 0.15022 | 0.15022 | 0.0 | 4.81 Comm | 0.05422 | 0.05422 | 0.05422 | 0.0 | 1.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.97881 | 0.97881 | 0.97881 | 0.0 | 31.37 Other | | 0.01218 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12560 ave 12560 max 12560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12560 Ave neighs/atom = 3.14 Neighbor list builds = 52 Dangerous builds = 33 if "${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 = ${P}" flag: Temp = 1708.16700996377, Press = 371.770822657031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5546.3408 -5546.3408 -5605.8556 -5605.8556 115.13552 115.13552 3450998.6 3450998.6 -21.922766 -21.922766 15000 -5608.4819 -5608.4819 -5609.038 -5609.038 1.0759286 1.0759286 3595855.6 3595855.6 -2.7849477 -2.7849477 Loop time of 2.69982 on 1 procs for 1000 steps with 4000 atoms Performance: 32.002 ns/day, 0.750 hours/ns, 370.395 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8059 | 1.8059 | 1.8059 | 0.0 | 66.89 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 3.81 Comm | 0.011936 | 0.011936 | 0.011936 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.70589 | 0.70589 | 0.70589 | 0.0 | 26.15 Other | | 0.0731 | | | 2.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1198 ave 1198 max 1198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12438 ave 12438 max 12438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12438 Ave neighs/atom = 3.1095 Neighbor list builds = 31 Dangerous builds = 16 if "${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 = ${P}" flag: Temp = 1566.20293655038, Press = 337.522679364757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5608.4819 -5608.4819 -5609.038 -5609.038 1.0759286 1.0759286 3595855.6 3595855.6 -2.7849477 -2.7849477 16000 -5590.4211 -5590.4211 -5590.5427 -5590.5427 0.23523823 0.23523823 3848829.6 3848829.6 -1.9683861 -1.9683861 Loop time of 2.83545 on 1 procs for 1000 steps with 4000 atoms Performance: 30.471 ns/day, 0.788 hours/ns, 352.678 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7422 | 1.7422 | 1.7422 | 0.0 | 61.44 Neigh | 0.20379 | 0.20379 | 0.20379 | 0.0 | 7.19 Comm | 0.05322 | 0.05322 | 0.05322 | 0.0 | 1.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.82464 | 0.82464 | 0.82464 | 0.0 | 29.08 Other | | 0.01156 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1178 ave 1178 max 1178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12282 ave 12282 max 12282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12282 Ave neighs/atom = 3.0705 Neighbor list builds = 52 Dangerous builds = 33 if "${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 = ${P}" flag: Temp = 1462.40074884052, Press = 309.495413388952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.86 | 5.86 | 5.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5590.4211 -5590.4211 -5590.5427 -5590.5427 0.23523823 0.23523823 3848829.6 3848829.6 -1.9683861 -1.9683861 17000 -4831.6795 -4831.6795 -5582.8368 -5582.8368 1453.1648 1453.1648 3985170.8 3985170.8 165.73995 165.73995 Loop time of 2.82923 on 1 procs for 1000 steps with 4000 atoms Performance: 30.538 ns/day, 0.786 hours/ns, 353.453 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5633 | 1.5633 | 1.5633 | 0.0 | 55.25 Neigh | 0.095026 | 0.095026 | 0.095026 | 0.0 | 3.36 Comm | 0.052312 | 0.052312 | 0.052312 | 0.0 | 1.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1058 | 1.1058 | 1.1058 | 0.0 | 39.09 Other | | 0.0128 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1162 ave 1162 max 1162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12206 ave 12206 max 12206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12206 Ave neighs/atom = 3.0515 Neighbor list builds = 38 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 1360.48902130538, Press = 286.939774881984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -4831.6795 -4831.6795 -5582.8368 -5582.8368 1453.1648 1453.1648 3985170.8 3985170.8 165.73995 165.73995 18000 -5568.8761 -5568.8761 -5568.9374 -5568.9374 0.11853642 0.11853642 4265758.8 4265758.8 -0.85446341 -0.85446341 Loop time of 2.73582 on 1 procs for 1000 steps with 4000 atoms Performance: 31.581 ns/day, 0.760 hours/ns, 365.521 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4548 | 1.4548 | 1.4548 | 0.0 | 53.18 Neigh | 0.13727 | 0.13727 | 0.13727 | 0.0 | 5.02 Comm | 0.041177 | 0.041177 | 0.041177 | 0.0 | 1.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.0888 | 1.0888 | 1.0888 | 0.0 | 39.80 Other | | 0.01377 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12118 ave 12118 max 12118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12118 Ave neighs/atom = 3.0295 Neighbor list builds = 27 Dangerous builds = 20 if "${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 = ${P}" flag: Temp = 1283.61402037039, Press = 267.964177678591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5568.8761 -5568.8761 -5568.9374 -5568.9374 0.11853642 0.11853642 4265758.8 4265758.8 -0.85446341 -0.85446341 19000 -5564.6425 -5564.6425 -5564.6425 -5564.6425 4.4674281e-06 4.4674281e-06 4444100.9 4444100.9 0.020163425 0.020163425 Loop time of 3.28686 on 1 procs for 1000 steps with 4000 atoms Performance: 26.286 ns/day, 0.913 hours/ns, 304.242 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9077 | 1.9077 | 1.9077 | 0.0 | 58.04 Neigh | 0.077121 | 0.077121 | 0.077121 | 0.0 | 2.35 Comm | 0.03045 | 0.03045 | 0.03045 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2375 | 1.2375 | 1.2375 | 0.0 | 37.65 Other | | 0.03404 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12052 ave 12052 max 12052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12052 Ave neighs/atom = 3.013 Neighbor list builds = 19 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 1206.82741616074, Press = 250.54496680844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5564.6425 -5564.6425 -5564.6425 -5564.6425 4.4674281e-06 4.4674281e-06 4444100.9 4444100.9 0.020163425 0.020163425 20000 -5539.0315 -5539.0315 -5539.1104 -5539.1104 0.15270039 0.15270039 4674207.7 4674207.7 -0.4313201 -0.4313201 Loop time of 3.20788 on 1 procs for 1000 steps with 4000 atoms Performance: 26.934 ns/day, 0.891 hours/ns, 311.733 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7214 | 1.7214 | 1.7214 | 0.0 | 53.66 Neigh | 0.080846 | 0.080846 | 0.080846 | 0.0 | 2.52 Comm | 0.030389 | 0.030389 | 0.030389 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.3206 | 1.3206 | 1.3206 | 0.0 | 41.17 Other | | 0.05464 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11938 ave 11938 max 11938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11938 Ave neighs/atom = 2.9845 Neighbor list builds = 15 Dangerous builds = 11 if "${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 = ${P}" flag: Temp = 1153.59874023036, Press = 234.302645917063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5539.0315 -5539.0315 -5539.1104 -5539.1104 0.15270039 0.15270039 4674207.7 4674207.7 -0.4313201 -0.4313201 21000 -5534.0276 -5534.0276 -5534.0309 -5534.0309 0.0064188797 0.0064188797 4770974.6 4770974.6 -0.0077923433 -0.0077923433 Loop time of 2.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 31.931 ns/day, 0.752 hours/ns, 369.576 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4732 | 1.4732 | 1.4732 | 0.0 | 54.44 Neigh | 0.066605 | 0.066605 | 0.066605 | 0.0 | 2.46 Comm | 0.040226 | 0.040226 | 0.040226 | 0.0 | 1.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1116 | 1.1116 | 1.1116 | 0.0 | 41.08 Other | | 0.01418 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1081 ave 1081 max 1081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11912 ave 11912 max 11912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11912 Ave neighs/atom = 2.978 Neighbor list builds = 19 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 1091.25037830472, Press = 220.729179352058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5534.0276 -5534.0276 -5534.0309 -5534.0309 0.0064188797 0.0064188797 4770974.6 4770974.6 -0.0077923433 -0.0077923433 22000 -5510.4751 -5510.4751 -5510.4756 -5510.4756 0.00090238665 0.00090238665 5063246.6 5063246.6 -0.0096444451 -0.0096444451 Loop time of 2.74291 on 1 procs for 1000 steps with 4000 atoms Performance: 31.499 ns/day, 0.762 hours/ns, 364.576 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4705 | 1.4705 | 1.4705 | 0.0 | 53.61 Neigh | 0.043795 | 0.043795 | 0.043795 | 0.0 | 1.60 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 1.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.1844 | 1.1844 | 1.1844 | 0.0 | 43.18 Other | | 0.01382 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11806 ave 11806 max 11806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11806 Ave neighs/atom = 2.9515 Neighbor list builds = 22 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 1046.6756621412, Press = 209.435860375711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5510.4751 -5510.4751 -5510.4756 -5510.4756 0.00090238665 0.00090238665 5063246.6 5063246.6 -0.0096444451 -0.0096444451 23000 -5480.2066 -5480.2066 -5480.2166 -5480.2166 0.019417053 0.019417053 5315194 5315194 0.028807462 0.028807462 Loop time of 2.62102 on 1 procs for 1000 steps with 4000 atoms Performance: 32.964 ns/day, 0.728 hours/ns, 381.530 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4457 | 1.4457 | 1.4457 | 0.0 | 55.16 Neigh | 0.069034 | 0.069034 | 0.069034 | 0.0 | 2.63 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 1.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0422 | 1.0422 | 1.0422 | 0.0 | 39.76 Other | | 0.03396 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1046 ave 1046 max 1046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11690 ave 11690 max 11690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11690 Ave neighs/atom = 2.9225 Neighbor list builds = 21 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 1008.41166915641, Press = 199.141292135582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -5480.2066 -5480.2066 -5480.2166 -5480.2166 0.019417053 0.019417053 5315194 5315194 0.028807462 0.028807462 24000 -5481.6956 -5481.6956 -5481.6995 -5481.6995 0.0075535188 0.0075535188 5436429.2 5436429.2 0.0049231454 0.0049231454 Loop time of 2.80549 on 1 procs for 1000 steps with 4000 atoms Performance: 30.797 ns/day, 0.779 hours/ns, 356.444 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4568 | 1.4568 | 1.4568 | 0.0 | 51.93 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 0.51 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 1.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.29 | 1.29 | 1.29 | 0.0 | 45.98 Other | | 0.01472 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11668 ave 11668 max 11668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11668 Ave neighs/atom = 2.917 Neighbor list builds = 10 Dangerous builds = 6 if "${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 = ${P}" flag: Temp = 965.812044854001, Press = 189.285344624384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5481.6956 -5481.6956 -5481.6995 -5481.6995 0.0075535188 0.0075535188 5436429.2 5436429.2 0.0049231454 0.0049231454 25000 -5464.6017 -5464.6017 -5471.5287 -5471.5287 13.400653 13.400653 5678680.6 5678680.6 2.3236046 2.3236046 Loop time of 2.88025 on 1 procs for 1000 steps with 4000 atoms Performance: 29.997 ns/day, 0.800 hours/ns, 347.192 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5467 | 1.5467 | 1.5467 | 0.0 | 53.70 Neigh | 0.044276 | 0.044276 | 0.044276 | 0.0 | 1.54 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 1.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.2447 | 1.2447 | 1.2447 | 0.0 | 43.21 Other | | 0.01452 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1022 ave 1022 max 1022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11634 ave 11634 max 11634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11634 Ave neighs/atom = 2.9085 Neighbor list builds = 18 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 929.178332355433, Press = 180.93538489559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5464.6017 -5464.6017 -5471.5287 -5471.5287 13.400653 13.400653 5678680.6 5678680.6 2.3236046 2.3236046 26000 -5466.1659 -5466.1659 -5466.1934 -5466.1934 0.053230702 0.053230702 6079866.9 6079866.9 -0.0013529094 -0.0013529094 Loop time of 2.88111 on 1 procs for 1000 steps with 4000 atoms Performance: 29.988 ns/day, 0.800 hours/ns, 347.089 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5393 | 1.5393 | 1.5393 | 0.0 | 53.43 Neigh | 0.082018 | 0.082018 | 0.082018 | 0.0 | 2.85 Comm | 0.010662 | 0.010662 | 0.010662 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.2157 | 1.2157 | 1.2157 | 0.0 | 42.20 Other | | 0.03337 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11602 ave 11602 max 11602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11602 Ave neighs/atom = 2.9005 Neighbor list builds = 31 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 903.007646406531, Press = 173.234450173592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5466.1659 -5466.1659 -5466.1934 -5466.1934 0.053230702 0.053230702 6079866.9 6079866.9 -0.0013529094 -0.0013529094 27000 -5444.4991 -5444.4991 -5451.2745 -5451.2745 13.107526 13.107526 6364179 6364179 0.88440573 0.88440573 Loop time of 2.83743 on 1 procs for 1000 steps with 4000 atoms Performance: 30.450 ns/day, 0.788 hours/ns, 352.432 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.482 | 1.482 | 1.482 | 0.0 | 52.23 Neigh | 0.11582 | 0.11582 | 0.11582 | 0.0 | 4.08 Comm | 0.011407 | 0.011407 | 0.011407 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 1.2152 | 1.2152 | 1.2152 | 0.0 | 42.83 Other | | 0.01302 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11570 ave 11570 max 11570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11570 Ave neighs/atom = 2.8925 Neighbor list builds = 39 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 872.419583115235, Press = 166.269844428298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5444.4991 -5444.4991 -5451.2745 -5451.2745 13.107526 13.107526 6364179 6364179 0.88440573 0.88440573 28000 -5447.8864 -5447.8864 -5447.9452 -5447.9452 0.11374633 0.11374633 6733911.3 6733911.3 -0.030582687 -0.030582687 Loop time of 3.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 26.214 ns/day, 0.916 hours/ns, 303.407 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6488 | 1.6488 | 1.6488 | 0.0 | 50.02 Neigh | 0.07319 | 0.07319 | 0.07319 | 0.0 | 2.22 Comm | 0.010903 | 0.010903 | 0.010903 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.5304 | 1.5304 | 1.5304 | 0.0 | 46.43 Other | | 0.03261 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11536 ave 11536 max 11536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11536 Ave neighs/atom = 2.884 Neighbor list builds = 40 Dangerous builds = 27 if "${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 = ${P}" flag: Temp = 847.727798435212, Press = 159.499001182255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5447.8864 -5447.8864 -5447.9452 -5447.9452 0.11374633 0.11374633 6733911.3 6733911.3 -0.030582687 -0.030582687 29000 -5435.0508 -5435.0508 -5435.0579 -5435.0579 0.013698359 0.013698359 7110929.4 7110929.4 -0.070518532 -0.070518532 Loop time of 2.70085 on 1 procs for 1000 steps with 4000 atoms Performance: 31.990 ns/day, 0.750 hours/ns, 370.254 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 54.27 Neigh | 0.11198 | 0.11198 | 0.11198 | 0.0 | 4.15 Comm | 0.01004 | 0.01004 | 0.01004 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0798 | 1.0798 | 1.0798 | 0.0 | 39.98 Other | | 0.0332 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11502 ave 11502 max 11502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11502 Ave neighs/atom = 2.8755 Neighbor list builds = 29 Dangerous builds = 20 if "${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 = ${P}" flag: Temp = 823.507248102901, Press = 153.696114534353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -5435.0508 -5435.0508 -5435.0579 -5435.0579 0.013698359 0.013698359 7110929.4 7110929.4 -0.070518532 -0.070518532 30000 -5430.6444 -5430.6444 -5432.1896 -5432.1896 2.9892516 2.9892516 7391158.5 7391158.5 -1.3034295 -1.3034295 Loop time of 3.21456 on 1 procs for 1000 steps with 4000 atoms Performance: 26.878 ns/day, 0.893 hours/ns, 311.085 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6942 | 1.6942 | 1.6942 | 0.0 | 52.70 Neigh | 0.065649 | 0.065649 | 0.065649 | 0.0 | 2.04 Comm | 0.0094867 | 0.0094867 | 0.0094867 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.411 | 1.411 | 1.411 | 0.0 | 43.89 Other | | 0.0342 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11492 ave 11492 max 11492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11492 Ave neighs/atom = 2.873 Neighbor list builds = 19 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 798.239033704448, Press = 148.075817797156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5430.6444 -5430.6444 -5432.1896 -5432.1896 2.9892516 2.9892516 7391158.5 7391158.5 -1.3034295 -1.3034295 31000 -5400.6875 -5400.6875 -5425.5041 -5425.5041 48.009315 48.009315 7962072.9 7962072.9 3.0539405 3.0539405 Loop time of 2.96406 on 1 procs for 1000 steps with 4000 atoms Performance: 29.149 ns/day, 0.823 hours/ns, 337.375 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5856 | 1.5856 | 1.5856 | 0.0 | 53.50 Neigh | 0.239 | 0.239 | 0.239 | 0.0 | 8.06 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 1.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0951 | 1.0951 | 1.0951 | 0.0 | 36.95 Other | | 0.01094 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11468 ave 11468 max 11468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11468 Ave neighs/atom = 2.867 Neighbor list builds = 78 Dangerous builds = 46 if "${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 = ${P}" flag: Temp = 780.345145150998, Press = 143.292060492888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.354 | 6.354 | 6.354 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5400.6875 -5400.6875 -5425.5041 -5425.5041 48.009315 48.009315 7962072.9 7962072.9 3.0539405 3.0539405 32000 -5395.062 -5395.062 -5422.6062 -5422.6062 53.286171 53.286171 8490555.8 8490555.8 3.7220472 3.7220472 Loop time of 2.24367 on 1 procs for 1000 steps with 4000 atoms Performance: 38.508 ns/day, 0.623 hours/ns, 445.699 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 48.66 Neigh | 0.1505 | 0.1505 | 0.1505 | 0.0 | 6.71 Comm | 0.032703 | 0.032703 | 0.032703 | 0.0 | 1.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.93913 | 0.93913 | 0.93913 | 0.0 | 41.86 Other | | 0.02946 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 891 ave 891 max 891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11462 ave 11462 max 11462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11462 Ave neighs/atom = 2.8655 Neighbor list builds = 80 Dangerous builds = 50 if "${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 = ${P}" flag: Temp = 760.871026648596, Press = 138.621211031217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.401 | 6.401 | 6.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5395.062 -5395.062 -5422.6062 -5422.6062 53.286171 53.286171 8490555.8 8490555.8 3.7220472 3.7220472 33000 -5403.4947 -5403.4947 -5403.5573 -5403.5573 0.12110663 0.12110663 9074584.3 9074584.3 -0.0053521978 -0.0053521978 Loop time of 3.20506 on 1 procs for 1000 steps with 4000 atoms Performance: 26.957 ns/day, 0.890 hours/ns, 312.007 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7614 | 1.7614 | 1.7614 | 0.0 | 54.96 Neigh | 0.17302 | 0.17302 | 0.17302 | 0.0 | 5.40 Comm | 0.070251 | 0.070251 | 0.070251 | 0.0 | 2.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.1878 | 1.1878 | 1.1878 | 0.0 | 37.06 Other | | 0.01249 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11400 ave 11400 max 11400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11400 Ave neighs/atom = 2.85 Neighbor list builds = 39 Dangerous builds = 25 if "${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 = ${P}" flag: Temp = 747.362693458085, Press = 134.650255140731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.45 | 6.45 | 6.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5403.4947 -5403.4947 -5403.5573 -5403.5573 0.12110663 0.12110663 9074584.3 9074584.3 -0.0053521978 -0.0053521978 34000 -5394.372 -5394.372 -5401.0948 -5401.0948 13.005568 13.005568 9494890 9494890 7.0530603 7.0530603 Loop time of 2.97867 on 1 procs for 1000 steps with 4000 atoms Performance: 29.006 ns/day, 0.827 hours/ns, 335.721 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 47.99 Neigh | 0.042073 | 0.042073 | 0.042073 | 0.0 | 1.41 Comm | 0.048654 | 0.048654 | 0.048654 | 0.0 | 1.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.4443 | 1.4443 | 1.4443 | 0.0 | 48.49 Other | | 0.0143 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11390 ave 11390 max 11390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11390 Ave neighs/atom = 2.8475 Neighbor list builds = 15 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 730.311967464843, Press = 130.497810350551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5394.372 -5394.372 -5401.0948 -5401.0948 13.005568 13.005568 9494890 9494890 7.0530603 7.0530603 35000 -5390.6805 -5390.6805 -5390.7092 -5390.7092 0.055493675 0.055493675 9816017.8 9816017.8 0.0064199379 0.0064199379 Loop time of 2.85444 on 1 procs for 1000 steps with 4000 atoms Performance: 30.269 ns/day, 0.793 hours/ns, 350.332 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 51.74 Neigh | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.90 Comm | 0.0076511 | 0.0076511 | 0.0076511 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.2893 | 1.2893 | 1.2893 | 0.0 | 45.17 Other | | 0.05488 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 835 ave 835 max 835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11336 ave 11336 max 11336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11336 Ave neighs/atom = 2.834 Neighbor list builds = 4 Dangerous builds = 3 if "${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 = ${P}" flag: Temp = 718.68130469242, Press = 126.800517226148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.553 | 6.553 | 6.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5390.6805 -5390.6805 -5390.7092 -5390.7092 0.055493675 0.055493675 9816017.8 9816017.8 0.0064199379 0.0064199379 36000 -5356.8235 -5356.8235 -5357.0277 -5357.0277 0.39513895 0.39513895 10316561 10316561 -0.27182118 -0.27182118 Loop time of 2.14103 on 1 procs for 1000 steps with 4000 atoms Performance: 40.354 ns/day, 0.595 hours/ns, 467.064 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1334 | 1.1334 | 1.1334 | 0.0 | 52.93 Neigh | 0.019703 | 0.019703 | 0.019703 | 0.0 | 0.92 Comm | 0.0083144 | 0.0083144 | 0.0083144 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.94507 | 0.94507 | 0.94507 | 0.0 | 44.14 Other | | 0.03456 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 816 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11250 ave 11250 max 11250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11250 Ave neighs/atom = 2.8125 Neighbor list builds = 13 Dangerous builds = 9 if "${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 = ${P}" flag: Temp = 705.994738661247, Press = 123.218470450612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.607 | 6.607 | 6.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5356.8235 -5356.8235 -5357.0277 -5357.0277 0.39513895 0.39513895 10316561 10316561 -0.27182118 -0.27182118 37000 -5360.6039 -5360.6039 -5360.6421 -5360.6421 0.074052286 0.074052286 10526154 10526154 -0.0077936867 -0.0077936867 Loop time of 2.82714 on 1 procs for 1000 steps with 4000 atoms Performance: 30.561 ns/day, 0.785 hours/ns, 353.714 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 52.92 Neigh | 0.051167 | 0.051167 | 0.051167 | 0.0 | 1.81 Comm | 0.0077238 | 0.0077238 | 0.0077238 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.2572 | 1.2572 | 1.2572 | 0.0 | 44.47 Other | | 0.01479 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 813 ave 813 max 813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11234 ave 11234 max 11234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11234 Ave neighs/atom = 2.8085 Neighbor list builds = 8 Dangerous builds = 4 if "${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 = ${P}" flag: Temp = 689.913700130898, Press = 119.659928802566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5360.6039 -5360.6039 -5360.6421 -5360.6421 0.074052286 0.074052286 10526154 10526154 -0.0077936867 -0.0077936867 38000 -5340.9795 -5340.9795 -5342.2293 -5342.2293 2.417777 2.417777 11007081 11007081 0.081890864 0.081890864 Loop time of 3.03118 on 1 procs for 1000 steps with 4000 atoms Performance: 28.504 ns/day, 0.842 hours/ns, 329.904 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 54.77 Neigh | 0.1008 | 0.1008 | 0.1008 | 0.0 | 3.33 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 0.95 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.2282 | 1.2282 | 1.2282 | 0.0 | 40.52 Other | | 0.01309 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 797 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11196 ave 11196 max 11196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11196 Ave neighs/atom = 2.799 Neighbor list builds = 29 Dangerous builds = 16 if "${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 = ${P}" flag: Temp = 677.374427783693, Press = 116.395549419876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5340.9795 -5340.9795 -5342.2293 -5342.2293 2.417777 2.417777 11007081 11007081 0.081890864 0.081890864 39000 -5319.0353 -5319.0353 -5331.9466 -5331.9466 24.977826 24.977826 11744090 11744090 3.5586501 3.5586501 Loop time of 2.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 29.952 ns/day, 0.801 hours/ns, 346.669 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 59.06 Neigh | 0.080819 | 0.080819 | 0.080819 | 0.0 | 2.80 Comm | 0.028785 | 0.028785 | 0.028785 | 0.0 | 1.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.0581 | 1.0581 | 1.0581 | 0.0 | 36.68 Other | | 0.01309 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11172 ave 11172 max 11172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11172 Ave neighs/atom = 2.793 Neighbor list builds = 30 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 667.190544629752, Press = 113.440003128531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5319.0353 -5319.0353 -5331.9466 -5331.9466 24.977826 24.977826 11744090 11744090 3.5586501 3.5586501 40000 -4746.3182 -4746.3182 -5328.4409 -5328.4409 1126.1558 1126.1558 12249417 12249417 39.772445 39.772445 Loop time of 2.77479 on 1 procs for 1000 steps with 4000 atoms Performance: 31.138 ns/day, 0.771 hours/ns, 360.388 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3356 | 1.3356 | 1.3356 | 0.0 | 48.13 Neigh | 0.09085 | 0.09085 | 0.09085 | 0.0 | 3.27 Comm | 0.02812 | 0.02812 | 0.02812 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.3067 | 1.3067 | 1.3067 | 0.0 | 47.09 Other | | 0.01348 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 749 ave 749 max 749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11154 ave 11154 max 11154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11154 Ave neighs/atom = 2.7885 Neighbor list builds = 22 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 655.846293426095, Press = 110.538470120508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -4746.3182 -4746.3182 -5328.4409 -5328.4409 1126.1558 1126.1558 12249417 12249417 39.772445 39.772445 41000 -5328.9751 -5328.9751 -5329.028 -5329.028 0.10230245 0.10230245 12855669 12855669 -0.59030823 -0.59030823 Loop time of 3.21835 on 1 procs for 1000 steps with 4000 atoms Performance: 26.846 ns/day, 0.894 hours/ns, 310.718 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7642 | 1.7642 | 1.7642 | 0.0 | 54.82 Neigh | 0.12973 | 0.12973 | 0.12973 | 0.0 | 4.03 Comm | 0.00857 | 0.00857 | 0.00857 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2824 | 1.2824 | 1.2824 | 0.0 | 39.85 Other | | 0.03345 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 737 ave 737 max 737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11150 ave 11150 max 11150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11150 Ave neighs/atom = 2.7875 Neighbor list builds = 28 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 643.520715591922, Press = 107.716517403333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.9 | 6.9 | 6.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5328.9751 -5328.9751 -5329.028 -5329.028 0.10230245 0.10230245 12855669 12855669 -0.59030823 -0.59030823 42000 -5316.7979 -5316.7979 -5316.8642 -5316.8642 0.12817826 0.12817826 13504518 13504518 -0.011143226 -0.011143226 Loop time of 2.70042 on 1 procs for 1000 steps with 4000 atoms Performance: 31.995 ns/day, 0.750 hours/ns, 370.313 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3812 | 1.3812 | 1.3812 | 0.0 | 51.15 Neigh | 0.046697 | 0.046697 | 0.046697 | 0.0 | 1.73 Comm | 0.027808 | 0.027808 | 0.027808 | 0.0 | 1.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2308 | 1.2308 | 1.2308 | 0.0 | 45.58 Other | | 0.01386 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 729 ave 729 max 729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11102 ave 11102 max 11102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11102 Ave neighs/atom = 2.7755 Neighbor list builds = 19 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 635.362336857877, Press = 105.151122757221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5316.7979 -5316.7979 -5316.8642 -5316.8642 0.12817826 0.12817826 13504518 13504518 -0.011143226 -0.011143226 43000 -5310.1921 -5310.1921 -5310.3037 -5310.3037 0.2158387 0.2158387 14045842 14045842 -0.020280494 -0.020280494 Loop time of 3.00098 on 1 procs for 1000 steps with 4000 atoms Performance: 28.791 ns/day, 0.834 hours/ns, 333.224 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4522 | 1.4522 | 1.4522 | 0.0 | 48.39 Neigh | 0.046201 | 0.046201 | 0.046201 | 0.0 | 1.54 Comm | 0.0079463 | 0.0079463 | 0.0079463 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.4403 | 1.4403 | 1.4403 | 0.0 | 48.00 Other | | 0.05432 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 722 ave 722 max 722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11090 ave 11090 max 11090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11090 Ave neighs/atom = 2.7725 Neighbor list builds = 18 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 624.110570575756, Press = 102.602226023117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -5310.1921 -5310.1921 -5310.3037 -5310.3037 0.2158387 0.2158387 14045842 14045842 -0.020280494 -0.020280494 44000 -5262.5139 -5262.5139 -5262.6735 -5262.6735 0.30875982 0.30875982 14940041 14940041 -0.093907547 -0.093907547 Loop time of 2.86839 on 1 procs for 1000 steps with 4000 atoms Performance: 30.121 ns/day, 0.797 hours/ns, 348.628 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4361 | 1.4361 | 1.4361 | 0.0 | 50.07 Neigh | 0.027921 | 0.027921 | 0.027921 | 0.0 | 0.97 Comm | 0.0077531 | 0.0077531 | 0.0077531 | 0.0 | 0.27 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 1.3427 | 1.3427 | 1.3427 | 0.0 | 46.81 Other | | 0.05385 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 694 ave 694 max 694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10946 ave 10946 max 10946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10946 Ave neighs/atom = 2.7365 Neighbor list builds = 19 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 620.085207532658, Press = 100.225013410006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -5262.5139 -5262.5139 -5262.6735 -5262.6735 0.30875982 0.30875982 14940041 14940041 -0.093907547 -0.093907547 45000 -5256.7792 -5256.7792 -5259.4364 -5259.4364 5.1405073 5.1405073 15627372 15627372 0.78492966 0.78492966 Loop time of 2.98841 on 1 procs for 1000 steps with 4000 atoms Performance: 28.912 ns/day, 0.830 hours/ns, 334.626 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 49.63 Neigh | 0.25133 | 0.25133 | 0.25133 | 0.0 | 8.41 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.233 | 1.233 | 1.233 | 0.0 | 41.26 Other | | 0.01081 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10942 ave 10942 max 10942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10942 Ave neighs/atom = 2.7355 Neighbor list builds = 62 Dangerous builds = 36 if "${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 = ${P}" flag: Temp = 609.937393298908, Press = 97.9128320488567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5256.7792 -5256.7792 -5259.4364 -5259.4364 5.1405073 5.1405073 15627372 15627372 0.78492966 0.78492966 46000 -5257.1987 -5257.1987 -5257.2689 -5257.2689 0.13565373 0.13565373 16254865 16254865 -0.50261752 -0.50261752 Loop time of 3.13095 on 1 procs for 1000 steps with 4000 atoms Performance: 27.595 ns/day, 0.870 hours/ns, 319.392 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.65 | 1.65 | 1.65 | 0.0 | 52.70 Neigh | 0.056774 | 0.056774 | 0.056774 | 0.0 | 1.81 Comm | 0.0079837 | 0.0079837 | 0.0079837 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.3324 | 1.3324 | 1.3324 | 0.0 | 42.56 Other | | 0.08375 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10934 ave 10934 max 10934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10934 Ave neighs/atom = 2.7335 Neighbor list builds = 24 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 599.322348939417, Press = 95.7366025581209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -5257.1987 -5257.1987 -5257.2689 -5257.2689 0.13565373 0.13565373 16254865 16254865 -0.50261752 -0.50261752 47000 -5206.4609 -5206.4609 -5215.7371 -5215.7371 17.945523 17.945523 17902983 17902983 -17.282804 -17.282804 Loop time of 2.93328 on 1 procs for 1000 steps with 4000 atoms Performance: 29.455 ns/day, 0.815 hours/ns, 340.916 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 53.93 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 3.86 Comm | 0.028395 | 0.028395 | 0.028395 | 0.0 | 0.97 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1671 | 1.1671 | 1.1671 | 0.0 | 39.79 Other | | 0.04257 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10818 ave 10818 max 10818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10818 Ave neighs/atom = 2.7045 Neighbor list builds = 34 Dangerous builds = 24 if "${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 = ${P}" flag: Temp = 598.734156003405, Press = 94.0130692224371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5206.4609 -5206.4609 -5215.7371 -5215.7371 17.945523 17.945523 17902983 17902983 -17.282804 -17.282804 48000 -3850.2738 -3850.2738 -5213.085 -5213.085 2636.4507 2636.4507 18068065 18068065 76.197541 76.197541 Loop time of 3.04909 on 1 procs for 1000 steps with 4000 atoms Performance: 28.336 ns/day, 0.847 hours/ns, 327.966 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 51.88 Neigh | 0.079823 | 0.079823 | 0.079823 | 0.0 | 2.62 Comm | 0.0071218 | 0.0071218 | 0.0071218 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.3659 | 1.3659 | 1.3659 | 0.0 | 44.80 Other | | 0.01444 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10804 ave 10804 max 10804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10804 Ave neighs/atom = 2.701 Neighbor list builds = 13 Dangerous builds = 7 if "${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 = ${P}" flag: Temp = 587.043141462224, Press = 91.8872497575296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3850.2738 -3850.2738 -5213.085 -5213.085 2636.4507 2636.4507 18068065 18068065 76.197541 76.197541 49000 -5203.1467 -5203.1467 -5203.3904 -5203.3904 0.47154186 0.47154186 19187641 19187641 -0.093390136 -0.093390136 Loop time of 3.52357 on 1 procs for 1000 steps with 4000 atoms Performance: 24.521 ns/day, 0.979 hours/ns, 283.803 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8787 | 1.8787 | 1.8787 | 0.0 | 53.32 Neigh | 0.11921 | 0.11921 | 0.11921 | 0.0 | 3.38 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4506 | 1.4506 | 1.4506 | 0.0 | 41.17 Other | | 0.05373 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 630 ave 630 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10758 ave 10758 max 10758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10758 Ave neighs/atom = 2.6895 Neighbor list builds = 25 Dangerous builds = 16 if "${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 = ${P}" flag: Temp = 582.698380074442, Press = 90.0410190454509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5203.1467 -5203.1467 -5203.3904 -5203.3904 0.47154186 0.47154186 19187641 19187641 -0.093390136 -0.093390136 50000 -5108.1942 -5108.1942 -5113.2032 -5113.2032 9.6903955 9.6903955 20699759 20699759 1.119992 1.119992 Loop time of 3.09211 on 1 procs for 1000 steps with 4000 atoms Performance: 27.942 ns/day, 0.859 hours/ns, 323.404 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6297 | 1.6297 | 1.6297 | 0.0 | 52.71 Neigh | 0.095023 | 0.095023 | 0.095023 | 0.0 | 3.07 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 0.89 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.3066 | 1.3066 | 1.3066 | 0.0 | 42.26 Other | | 0.0332 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10522 ave 10522 max 10522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10522 Ave neighs/atom = 2.6305 Neighbor list builds = 24 Dangerous builds = 17 if "${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 = ${P}" flag: Temp = 581.66370586086, Press = 88.320097095303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -5108.1942 -5108.1942 -5113.2032 -5113.2032 9.6903955 9.6903955 20699759 20699759 1.119992 1.119992 51000 -5132.886 -5132.886 -5132.8878 -5132.8878 0.0033500867 0.0033500867 21438441 21438441 -0.047047864 -0.047047864 Loop time of 2.73521 on 1 procs for 1000 steps with 4000 atoms Performance: 31.588 ns/day, 0.760 hours/ns, 365.602 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4043 | 1.4043 | 1.4043 | 0.0 | 51.34 Neigh | 0.027865 | 0.027865 | 0.027865 | 0.0 | 1.02 Comm | 0.0065646 | 0.0065646 | 0.0065646 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2818 | 1.2818 | 1.2818 | 0.0 | 46.86 Other | | 0.01458 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 577 ave 577 max 577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10506 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10506 Ave neighs/atom = 2.6265 Neighbor list builds = 11 Dangerous builds = 6 if "${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 = ${P}" flag: Temp = 573.946018693777, Press = 86.5183910106767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5132.886 -5132.886 -5132.8878 -5132.8878 0.0033500867 0.0033500867 21438441 21438441 -0.047047864 -0.047047864 52000 -5128.4063 -5128.4063 -5128.481 -5128.481 0.14450618 0.14450618 22227028 22227028 0.0023130424 0.0023130424 Loop time of 2.72511 on 1 procs for 1000 steps with 4000 atoms Performance: 31.705 ns/day, 0.757 hours/ns, 366.958 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.188 | 1.188 | 1.188 | 0.0 | 43.60 Neigh | 0.058065 | 0.058065 | 0.058065 | 0.0 | 2.13 Comm | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 0.25 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.4452 | 1.4452 | 1.4452 | 0.0 | 53.03 Other | | 0.02689 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 567 ave 567 max 567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10494 ave 10494 max 10494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10494 Ave neighs/atom = 2.6235 Neighbor list builds = 22 Dangerous builds = 15 if "${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 = ${P}" flag: Temp = 565.607738057815, Press = 84.7756258210527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.953 | 7.953 | 7.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -5128.4063 -5128.4063 -5128.481 -5128.481 0.14450618 0.14450618 22227028 22227028 0.0023130424 0.0023130424 53000 -4229.955 -4229.955 -5113.3724 -5113.3724 1709.0308 1709.0308 23404392 23404392 39.613139 39.613139 Loop time of 2.81897 on 1 procs for 1000 steps with 4000 atoms Performance: 30.650 ns/day, 0.783 hours/ns, 354.740 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 46.60 Neigh | 0.14607 | 0.14607 | 0.14607 | 0.0 | 5.18 Comm | 0.0077713 | 0.0077713 | 0.0077713 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3388 | 1.3388 | 1.3388 | 0.0 | 47.49 Other | | 0.01267 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10480 ave 10480 max 10480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10480 Ave neighs/atom = 2.62 Neighbor list builds = 37 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 559.603164815755, Press = 83.145829237501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -4229.955 -4229.955 -5113.3724 -5113.3724 1709.0308 1709.0308 23404392 23404392 39.613139 39.613139 54000 -4997.6204 -4997.6204 -5074.7248 -5074.7248 149.16368 149.16368 25480564 25480564 2.6569183 2.6569183 Loop time of 2.91827 on 1 procs for 1000 steps with 4000 atoms Performance: 29.607 ns/day, 0.811 hours/ns, 342.669 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 47.26 Neigh | 0.1667 | 0.1667 | 0.1667 | 0.0 | 5.71 Comm | 0.027991 | 0.027991 | 0.027991 | 0.0 | 0.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.3119 | 1.3119 | 1.3119 | 0.0 | 44.96 Other | | 0.03255 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10356 ave 10356 max 10356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10356 Ave neighs/atom = 2.589 Neighbor list builds = 37 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 561.371217197271, Press = 81.6980574696273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -4997.6204 -4997.6204 -5074.7248 -5074.7248 149.16368 149.16368 25480564 25480564 2.6569183 2.6569183 55000 -4936.5152 -4936.5152 -5054.5294 -5054.5294 228.30648 228.30648 27297387 27297387 4.4733343 4.4733343 Loop time of 3.01467 on 1 procs for 1000 steps with 4000 atoms Performance: 28.660 ns/day, 0.837 hours/ns, 331.711 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5468 | 1.5468 | 1.5468 | 0.0 | 51.31 Neigh | 0.067436 | 0.067436 | 0.067436 | 0.0 | 2.24 Comm | 0.006494 | 0.006494 | 0.006494 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.36 | 1.36 | 1.36 | 0.0 | 45.11 Other | | 0.03394 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10256 ave 10256 max 10256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10256 Ave neighs/atom = 2.564 Neighbor list builds = 21 Dangerous builds = 15 if "${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 = ${P}" flag: Temp = 565.645431462348, Press = 80.5786435800735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -4936.5152 -4936.5152 -5054.5294 -5054.5294 228.30648 228.30648 27297387 27297387 4.4733343 4.4733343 56000 -5012.747 -5012.747 -5053.4884 -5053.4884 78.817129 78.817129 28919921 28919921 1.8392948 1.8392948 Loop time of 3.20113 on 1 procs for 1000 steps with 4000 atoms Performance: 26.991 ns/day, 0.889 hours/ns, 312.390 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4762 | 1.4762 | 1.4762 | 0.0 | 46.11 Neigh | 0.32021 | 0.32021 | 0.32021 | 0.0 | 10.00 Comm | 0.0088949 | 0.0088949 | 0.0088949 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 1.3844 | 1.3844 | 1.3844 | 0.0 | 43.25 Other | | 0.0114 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 492 ave 492 max 492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10250 ave 10250 max 10250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10250 Ave neighs/atom = 2.5625 Neighbor list builds = 60 Dangerous builds = 31 if "${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 = ${P}" flag: Temp = 559.834908260665, Press = 79.1023001204037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.624 | 8.624 | 8.624 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -5012.747 -5012.747 -5053.4884 -5053.4884 78.817129 78.817129 28919921 28919921 1.8392948 1.8392948 57000 -5049.7758 -5049.7758 -5049.7771 -5049.7771 0.0025152613 0.0025152613 30881560 30881560 0.061447954 0.061447954 Loop time of 3.20256 on 1 procs for 1000 steps with 4000 atoms Performance: 26.978 ns/day, 0.890 hours/ns, 312.250 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5901 | 1.5901 | 1.5901 | 0.0 | 49.65 Neigh | 0.17463 | 0.17463 | 0.17463 | 0.0 | 5.45 Comm | 0.0077646 | 0.0077646 | 0.0077646 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 1.3982 | 1.3982 | 1.3982 | 0.0 | 43.66 Other | | 0.03179 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10242 ave 10242 max 10242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10242 Ave neighs/atom = 2.5605 Neighbor list builds = 46 Dangerous builds = 25 if "${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 = ${P}" flag: Temp = 554.690994052949, Press = 77.6803963153892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -5049.7758 -5049.7758 -5049.7771 -5049.7771 0.0025152613 0.0025152613 30881560 30881560 0.061447954 0.061447954 58000 -5049.7416 -5049.7416 -5049.7598 -5049.7598 0.035261718 0.035261718 32260459 32260459 -0.26545709 -0.26545709 Loop time of 3.20921 on 1 procs for 1000 steps with 4000 atoms Performance: 26.922 ns/day, 0.891 hours/ns, 311.603 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6144 | 1.6144 | 1.6144 | 0.0 | 50.30 Neigh | 0.070797 | 0.070797 | 0.070797 | 0.0 | 2.21 Comm | 0.0059018 | 0.0059018 | 0.0059018 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.4649 | 1.4649 | 1.4649 | 0.0 | 45.65 Other | | 0.05322 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 473 ave 473 max 473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10244 ave 10244 max 10244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10244 Ave neighs/atom = 2.561 Neighbor list builds = 17 Dangerous builds = 12 if "${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 = ${P}" flag: Temp = 548.596983021176, Press = 76.2913179560277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.055 | 9.055 | 9.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -5049.7416 -5049.7416 -5049.7598 -5049.7598 0.035261718 0.035261718 32260459 32260459 -0.26545709 -0.26545709 59000 -5039.1147 -5039.1147 -5039.2175 -5039.2175 0.19879781 0.19879781 33550107 33550107 -0.066421881 -0.066421881 Loop time of 3.03307 on 1 procs for 1000 steps with 4000 atoms Performance: 28.486 ns/day, 0.843 hours/ns, 329.699 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4186 | 1.4186 | 1.4186 | 0.0 | 46.77 Neigh | 0.077895 | 0.077895 | 0.077895 | 0.0 | 2.57 Comm | 0.0060833 | 0.0060833 | 0.0060833 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 1.4969 | 1.4969 | 1.4969 | 0.0 | 49.35 Other | | 0.03355 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10236 ave 10236 max 10236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10236 Ave neighs/atom = 2.559 Neighbor list builds = 20 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 542.284337702083, Press = 74.9423330091555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.168 | 9.168 | 9.168 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -5039.1147 -5039.1147 -5039.2175 -5039.2175 0.19879781 0.19879781 33550107 33550107 -0.066421881 -0.066421881 60000 -4994.8912 -4994.8912 -5035.4668 -5035.4668 78.496231 78.496231 34813071 34813071 1.6473846 1.6473846 Loop time of 2.79845 on 1 procs for 1000 steps with 4000 atoms Performance: 30.874 ns/day, 0.777 hours/ns, 357.341 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 52.11 Neigh | 0.093157 | 0.093157 | 0.093157 | 0.0 | 3.33 Comm | 0.0067115 | 0.0067115 | 0.0067115 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.2065 | 1.2065 | 1.2065 | 0.0 | 43.11 Other | | 0.03367 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10218 ave 10218 max 10218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10218 Ave neighs/atom = 2.5545 Neighbor list builds = 26 Dangerous builds = 15 if "${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 = ${P}" flag: Temp = 535.750136837193, Press = 73.6337194301969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.284 | 9.284 | 9.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -4994.8912 -4994.8912 -5035.4668 -5035.4668 78.496231 78.496231 34813071 34813071 1.6473846 1.6473846 61000 -5032.6994 -5032.6994 -5032.7535 -5032.7535 0.10471984 0.10471984 37734176 37734176 0.032992877 0.032992877 Loop time of 2.94556 on 1 procs for 1000 steps with 4000 atoms Performance: 29.332 ns/day, 0.818 hours/ns, 339.494 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3329 | 1.3329 | 1.3329 | 0.0 | 45.25 Neigh | 0.18349 | 0.18349 | 0.18349 | 0.0 | 6.23 Comm | 0.028017 | 0.028017 | 0.028017 | 0.0 | 0.95 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.3693 | 1.3693 | 1.3693 | 0.0 | 46.49 Other | | 0.03173 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 445 ave 445 max 445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10216 ave 10216 max 10216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10216 Ave neighs/atom = 2.554 Neighbor list builds = 49 Dangerous builds = 36 if "${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 = ${P}" flag: Temp = 532.999741074541, Press = 72.4211224358994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.897 | 9.897 | 9.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -5032.6994 -5032.6994 -5032.7535 -5032.7535 0.10471984 0.10471984 37734176 37734176 0.032992877 0.032992877 62000 -5032.7484 -5032.7484 -5032.7539 -5032.7539 0.010545725 0.010545725 39316702 39316702 0.052922598 0.052922598 Loop time of 3.01977 on 1 procs for 1000 steps with 4000 atoms Performance: 28.611 ns/day, 0.839 hours/ns, 331.152 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 46.67 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 4.39 Comm | 0.0061212 | 0.0061212 | 0.0061212 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.4376 | 1.4376 | 1.4376 | 0.0 | 47.61 Other | | 0.034 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 437 ave 437 max 437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10214 ave 10214 max 10214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10214 Ave neighs/atom = 2.5535 Neighbor list builds = 20 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 527.144995363834, Press = 71.2004022489876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.897 | 9.897 | 9.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -5032.7484 -5032.7484 -5032.7539 -5032.7539 0.010545725 0.010545725 39316702 39316702 0.052922598 0.052922598 63000 -5017.2319 -5017.2319 -5032.5927 -5032.5927 29.716536 29.716536 40856237 40856237 0.26898467 0.26898467 Loop time of 2.79157 on 1 procs for 1000 steps with 4000 atoms Performance: 30.950 ns/day, 0.775 hours/ns, 358.221 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 49.27 Neigh | 0.094282 | 0.094282 | 0.094282 | 0.0 | 3.38 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 1.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 1.2616 | 1.2616 | 1.2616 | 0.0 | 45.19 Other | | 0.01385 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 431 ave 431 max 431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10222 ave 10222 max 10222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10222 Ave neighs/atom = 2.5555 Neighbor list builds = 24 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 521.279645942512, Press = 70.0174469485816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.897 | 9.897 | 9.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -5017.2319 -5017.2319 -5032.5927 -5032.5927 29.716536 29.716536 40856237 40856237 0.26898467 0.26898467 64000 -5005.7721 -5005.7721 -5019.5794 -5019.5794 26.711163 26.711163 44383020 44383020 0.60659942 0.60659942 Loop time of 2.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 31.632 ns/day, 0.759 hours/ns, 366.113 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 47.45 Neigh | 0.17573 | 0.17573 | 0.17573 | 0.0 | 6.43 Comm | 0.0069566 | 0.0069566 | 0.0069566 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.2 | 1.2 | 1.2 | 0.0 | 43.93 Other | | 0.05252 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 419 ave 419 max 419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10190 ave 10190 max 10190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10190 Ave neighs/atom = 2.5475 Neighbor list builds = 39 Dangerous builds = 31 if "${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 44383020.0515981 A^3 has become larger than 43614207.5679625 A^3. Aborting calculation. Total wall time: 0:03:19