# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863848514854908*${_u_distance} variable latticeconst_converted equal 2.863848514854908*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000225067 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23488.2210722736 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23488.2210722736*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23488.2210722736 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8273.5728 -8273.5728 -8354.488 -8354.488 313.15 313.15 23488.221 23488.221 3679.5949 3679.5949 1000 -8191.9608 -8191.9608 -8274.8481 -8274.8481 320.78241 320.78241 23670.805 23670.805 1863.6106 1863.6106 Loop time of 92.9386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.816 hours/ns, 10.760 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.312 | 92.312 | 92.312 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24878 | 0.24878 | 0.24878 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.28935 | 0.28935 | 0.28935 | 0.0 | 0.31 Other | | 0.08842 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8191.9608 -8191.9608 -8274.8481 -8274.8481 320.78241 320.78241 23670.805 23670.805 1863.6106 1863.6106 2000 -8189.6351 -8189.6351 -8271.829 -8271.829 318.09862 318.09862 23687.868 23687.868 958.71021 958.71021 Loop time of 96.3832 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.773 hours/ns, 10.375 timesteps/s 25.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.903 | 95.903 | 95.903 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22266 | 0.22266 | 0.22266 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24053 | 0.24053 | 0.24053 | 0.0 | 0.25 Other | | 0.01671 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20806e+06 ave 1.20806e+06 max 1.20806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208062 Ave neighs/atom = 604.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8189.6351 -8189.6351 -8271.829 -8271.829 318.09862 318.09862 23687.868 23687.868 958.71021 958.71021 3000 -8194.4196 -8194.4196 -8271.9605 -8271.9605 300.09144 300.09144 23696.889 23696.889 194.65521 194.65521 Loop time of 96.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.688 hours/ns, 10.408 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.199 | 95.199 | 95.199 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49521 | 0.49521 | 0.49521 | 0.0 | 0.52 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34741 | 0.34741 | 0.34741 | 0.0 | 0.36 Other | | 0.03622 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207142 Ave neighs/atom = 603.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8194.4196 -8194.4196 -8271.9605 -8271.9605 300.09144 300.09144 23696.889 23696.889 194.65521 194.65521 4000 -8189.4597 -8189.4597 -8270.1925 -8270.1925 312.44413 312.44413 23722.002 23722.002 -1218.1932 -1218.1932 Loop time of 96.0623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.45 | 95.45 | 95.45 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30414 | 0.30414 | 0.30414 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26273 | 0.26273 | 0.26273 | 0.0 | 0.27 Other | | 0.0458 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206322 Ave neighs/atom = 603.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8189.4597 -8189.4597 -8270.1925 -8270.1925 312.44413 312.44413 23722.002 23722.002 -1218.1932 -1218.1932 5000 -8193.9079 -8193.9079 -8274.8696 -8274.8696 313.33024 313.33024 23742.002 23742.002 -3315.9729 -3315.9729 Loop time of 94.5395 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.261 hours/ns, 10.578 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.746 | 93.746 | 93.746 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36492 | 0.36492 | 0.36492 | 0.0 | 0.39 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.4131 | 0.4131 | 0.4131 | 0.0 | 0.44 Other | | 0.0159 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20394e+06 ave 1.20394e+06 max 1.20394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203942 Ave neighs/atom = 601.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.295913959882, Press = -90.4188673505339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8193.9079 -8193.9079 -8274.8696 -8274.8696 313.33024 313.33024 23742.002 23742.002 -3315.9729 -3315.9729 6000 -8190.5071 -8190.5071 -8272.688 -8272.688 318.0488 318.0488 23757.286 23757.286 -4034.8663 -4034.8663 Loop time of 95.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.467 hours/ns, 10.495 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.511 | 94.511 | 94.511 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42468 | 0.42468 | 0.42468 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30136 | 0.30136 | 0.30136 | 0.0 | 0.32 Other | | 0.04604 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20427e+06 ave 1.20427e+06 max 1.20427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204270 Ave neighs/atom = 602.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.563835864215, Press = 44.6731843273729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8190.5071 -8190.5071 -8272.688 -8272.688 318.0488 318.0488 23757.286 23757.286 -4034.8663 -4034.8663 7000 -8192.6874 -8192.6874 -8271.7249 -8271.7249 305.88333 305.88333 23710.083 23710.083 -679.78514 -679.78514 Loop time of 95.4794 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.522 hours/ns, 10.473 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.858 | 94.858 | 94.858 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15387 | 0.15387 | 0.15387 | 0.0 | 0.16 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.4512 | 0.4512 | 0.4512 | 0.0 | 0.47 Other | | 0.01593 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20425e+06 ave 1.20425e+06 max 1.20425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204246 Ave neighs/atom = 602.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413712571908, Press = 31.9985885605947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8192.6874 -8192.6874 -8271.7249 -8271.7249 305.88333 305.88333 23710.083 23710.083 -679.78514 -679.78514 8000 -8196.2259 -8196.2259 -8274.472 -8274.472 302.82031 302.82031 23688.759 23688.759 377.32417 377.32417 Loop time of 95.2667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.463 hours/ns, 10.497 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.766 | 94.766 | 94.766 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33113 | 0.33113 | 0.33113 | 0.0 | 0.35 Other | | 0.04585 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20635e+06 ave 1.20635e+06 max 1.20635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206348 Ave neighs/atom = 603.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882718775567, Press = 19.9566292234264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8196.2259 -8196.2259 -8274.472 -8274.472 302.82031 302.82031 23688.759 23688.759 377.32417 377.32417 9000 -8190.4337 -8190.4337 -8271.5457 -8271.5457 313.91213 313.91213 23680.301 23680.301 1477.503 1477.503 Loop time of 95.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.430 hours/ns, 10.510 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.434 | 94.434 | 94.434 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18393 | 0.18393 | 0.18393 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.42188 | 0.42188 | 0.42188 | 0.0 | 0.44 Other | | 0.106 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20816e+06 ave 1.20816e+06 max 1.20816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208156 Ave neighs/atom = 604.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742470382675, Press = 13.4588250299657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8190.4337 -8190.4337 -8271.5457 -8271.5457 313.91213 313.91213 23680.301 23680.301 1477.503 1477.503 10000 -8192.7557 -8192.7557 -8273.2187 -8273.2187 311.40001 311.40001 23668.321 23668.321 2054.6742 2054.6742 Loop time of 91.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.293 hours/ns, 10.982 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.579 | 90.579 | 90.579 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2024 | 0.2024 | 0.2024 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22896 | 0.22896 | 0.22896 | 0.0 | 0.25 Other | | 0.04551 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20786e+06 ave 1.20786e+06 max 1.20786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207856 Ave neighs/atom = 603.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.07509731203, Press = 5.46747150472938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8192.7557 -8192.7557 -8273.2187 -8273.2187 311.40001 311.40001 23668.321 23668.321 2054.6742 2054.6742 11000 -8191.4247 -8191.4247 -8272.1681 -8272.1681 312.48531 312.48531 23670.235 23670.235 2184.9882 2184.9882 Loop time of 90.0421 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 25.012 hours/ns, 11.106 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.403 | 89.403 | 89.403 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33014 | 0.33014 | 0.33014 | 0.0 | 0.37 Other | | 0.1059 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20887e+06 ave 1.20887e+06 max 1.20887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208868 Ave neighs/atom = 604.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181834817106, Press = -8.84425695973187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8191.4247 -8191.4247 -8272.1681 -8272.1681 312.48531 312.48531 23670.235 23670.235 2184.9882 2184.9882 12000 -8190.8719 -8190.8719 -8272.6047 -8272.6047 316.31441 316.31441 23702.39 23702.39 -176.03664 -176.03664 Loop time of 88.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.978 ns/day, 24.536 hours/ns, 11.321 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.82 | 87.82 | 87.82 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32071 | 0.32071 | 0.32071 | 0.0 | 0.36 Other | | 0.03673 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20815e+06 ave 1.20815e+06 max 1.20815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208146 Ave neighs/atom = 604.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690531649624, Press = -12.6039615968516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8190.8719 -8190.8719 -8272.6047 -8272.6047 316.31441 316.31441 23702.39 23702.39 -176.03664 -176.03664 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 Loop time of 90.2099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.058 hours/ns, 11.085 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.627 | 89.627 | 89.627 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16683 | 0.16683 | 0.16683 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31992 | 0.31992 | 0.31992 | 0.0 | 0.35 Other | | 0.09575 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206432 Ave neighs/atom = 603.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.860555456424, Press = -0.956043083734239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 Loop time of 88.4085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.558 hours/ns, 11.311 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.819 | 87.819 | 87.819 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.35056 | 0.35056 | 0.35056 | 0.0 | 0.40 Other | | 0.03576 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20609e+06 ave 1.20609e+06 max 1.20609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206088 Ave neighs/atom = 603.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139940281271, Press = 1.7891398670123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 Loop time of 83.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.034 ns/day, 23.212 hours/ns, 11.967 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.136 | 83.136 | 83.136 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.29 Other | | 0.04561 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20572e+06 ave 1.20572e+06 max 1.20572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205716 Ave neighs/atom = 602.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378395771022, Press = 3.12240280711207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 Loop time of 81.0648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.518 hours/ns, 12.336 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.616 | 80.616 | 80.616 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18275 | 0.18275 | 0.18275 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 0.31 Other | | 0.0157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206434 Ave neighs/atom = 603.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.55792020209, Press = 7.80285851169556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 Loop time of 79.7323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.148 hours/ns, 12.542 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.173 | 79.173 | 79.173 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.34001 | 0.34001 | 0.34001 | 0.0 | 0.43 Other | | 0.07586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.503540544397, Press = 11.106857957767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 Loop time of 77.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.533 hours/ns, 12.900 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.949 | 76.949 | 76.949 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26339 | 0.26339 | 0.26339 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25938 | 0.25938 | 0.25938 | 0.0 | 0.33 Other | | 0.04593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2066e+06 ave 1.2066e+06 max 1.2066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206598 Ave neighs/atom = 603.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455550887601, Press = 6.97256071137889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 19000 -8192.4858 -8192.4858 -8272.8813 -8272.8813 311.13885 311.13885 23671.784 23671.784 1966.035 1966.035 Loop time of 70.4811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.226 ns/day, 19.578 hours/ns, 14.188 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.992 | 69.992 | 69.992 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19312 | 0.19312 | 0.19312 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23966 | 0.23966 | 0.23966 | 0.0 | 0.34 Other | | 0.05605 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20726e+06 ave 1.20726e+06 max 1.20726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207260 Ave neighs/atom = 603.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.614248257637, Press = 3.24760495737547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8192.4858 -8192.4858 -8272.8813 -8272.8813 311.13885 311.13885 23671.784 23671.784 1966.035 1966.035 20000 -8185.7774 -8185.7774 -8268.5615 -8268.5615 320.38284 320.38284 23678.428 23678.428 2156.7742 2156.7742 Loop time of 67.0556 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.627 hours/ns, 14.913 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.523 | 66.523 | 66.523 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17977 | 0.17977 | 0.17977 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29621 | 0.29621 | 0.29621 | 0.0 | 0.44 Other | | 0.05627 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20701e+06 ave 1.20701e+06 max 1.20701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207012 Ave neighs/atom = 603.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.668348179916, Press = -0.116656585814865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8185.7774 -8185.7774 -8268.5615 -8268.5615 320.38284 320.38284 23678.428 23678.428 2156.7742 2156.7742 21000 -8191.8249 -8191.8249 -8271.7979 -8271.7979 309.50356 309.50356 23690.782 23690.782 698.35441 698.35441 Loop time of 65.1687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.102 hours/ns, 15.345 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.658 | 64.658 | 64.658 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18312 | 0.18312 | 0.18312 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31139 | 0.31139 | 0.31139 | 0.0 | 0.48 Other | | 0.0158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20644e+06 ave 1.20644e+06 max 1.20644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206438 Ave neighs/atom = 603.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.839896214115, Press = -2.32187716428537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8191.8249 -8191.8249 -8271.7979 -8271.7979 309.50356 309.50356 23690.782 23690.782 698.35441 698.35441 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 Loop time of 67.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.797 hours/ns, 14.778 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.176 | 67.176 | 67.176 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20766 | 0.20766 | 0.20766 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27037 | 0.27037 | 0.27037 | 0.0 | 0.40 Other | | 0.0158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20625e+06 ave 1.20625e+06 max 1.20625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206246 Ave neighs/atom = 603.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.823483614523, Press = -2.94045361658087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 Loop time of 63.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.644 hours/ns, 15.743 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.99 | 62.99 | 62.99 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20294 | 0.20294 | 0.20294 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29065 | 0.29065 | 0.29065 | 0.0 | 0.46 Other | | 0.03559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2051e+06 ave 1.2051e+06 max 1.2051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205096 Ave neighs/atom = 602.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.785046328636, Press = -2.13431089866283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 24000 -8192.0562 -8192.0562 -8270.3565 -8270.3565 303.03028 303.03028 23733.085 23733.085 -2195.5581 -2195.5581 Loop time of 62.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.267 hours/ns, 16.087 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.736 | 61.736 | 61.736 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23014 | 0.23014 | 0.23014 | 0.0 | 0.37 Other | | 0.03473 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20555e+06 ave 1.20555e+06 max 1.20555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205552 Ave neighs/atom = 602.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.668984175793, Press = 1.54796607385871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8192.0562 -8192.0562 -8270.3565 -8270.3565 303.03028 303.03028 23733.085 23733.085 -2195.5581 -2195.5581 25000 -8191.9922 -8191.9922 -8274.396 -8274.396 318.91123 318.91123 23715.534 23715.534 -1342.059 -1342.059 Loop time of 60.5259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.813 hours/ns, 16.522 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.117 | 60.117 | 60.117 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18293 | 0.18293 | 0.18293 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.28 Other | | 0.0559 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20531e+06 ave 1.20531e+06 max 1.20531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205308 Ave neighs/atom = 602.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47414420737, Press = 2.41810786305377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8191.9922 -8191.9922 -8274.396 -8274.396 318.91123 318.91123 23715.534 23715.534 -1342.059 -1342.059 26000 -8193.0005 -8193.0005 -8273.3212 -8273.3212 310.84946 310.84946 23703.837 23703.837 -463.40663 -463.40663 Loop time of 59.658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.448 ns/day, 16.572 hours/ns, 16.762 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.271 | 59.271 | 59.271 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.28 Other | | 0.03576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20712e+06 ave 1.20712e+06 max 1.20712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207124 Ave neighs/atom = 603.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.455067690635, Press = 2.24612519629739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8193.0005 -8193.0005 -8273.3212 -8273.3212 310.84946 310.84946 23703.837 23703.837 -463.40663 -463.40663 27000 -8192.2869 -8192.2869 -8272.9575 -8272.9575 312.20359 312.20359 23698.734 23698.734 -36.359316 -36.359316 Loop time of 58.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.216 hours/ns, 17.130 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.009 | 58.009 | 58.009 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24943 | 0.24943 | 0.24943 | 0.0 | 0.43 Other | | 0.01548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20685e+06 ave 1.20685e+06 max 1.20685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206852 Ave neighs/atom = 603.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.326029465521, Press = 3.48776049020978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8192.2869 -8192.2869 -8272.9575 -8272.9575 312.20359 312.20359 23698.734 23698.734 -36.359316 -36.359316 28000 -8190.1754 -8190.1754 -8272.5425 -8272.5425 318.76896 318.76896 23656.065 23656.065 3095.2368 3095.2368 Loop time of 61.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.416 ns/day, 16.953 hours/ns, 16.385 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.56 | 60.56 | 60.56 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22297 | 0.22297 | 0.22297 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21184 | 0.21184 | 0.21184 | 0.0 | 0.35 Other | | 0.03568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20742e+06 ave 1.20742e+06 max 1.20742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207420 Ave neighs/atom = 603.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373207498422, Press = 4.94968752977378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8190.1754 -8190.1754 -8272.5425 -8272.5425 318.76896 318.76896 23656.065 23656.065 3095.2368 3095.2368 29000 -8193.2117 -8193.2117 -8273.8047 -8273.8047 311.90329 311.90329 23655.115 23655.115 2952.9377 2952.9377 Loop time of 59.1791 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.439 hours/ns, 16.898 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.72 | 58.72 | 58.72 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30004 | 0.30004 | 0.30004 | 0.0 | 0.51 Other | | 0.03561 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20857e+06 ave 1.20857e+06 max 1.20857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208566 Ave neighs/atom = 604.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414328526134, Press = 2.59972584741055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8193.2117 -8193.2117 -8273.8047 -8273.8047 311.90329 311.90329 23655.115 23655.115 2952.9377 2952.9377 30000 -8189.847 -8189.847 -8271.3625 -8271.3625 315.47347 315.47347 23675.785 23675.785 1890.1335 1890.1335 Loop time of 59.7799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.606 hours/ns, 16.728 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.191 | 59.191 | 59.191 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24093 | 0.24093 | 0.24093 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33012 | 0.33012 | 0.33012 | 0.0 | 0.55 Other | | 0.01815 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20826e+06 ave 1.20826e+06 max 1.20826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208256 Ave neighs/atom = 604.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.529431370709, Press = 0.66505438776092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8189.847 -8189.847 -8271.3625 -8271.3625 315.47347 315.47347 23675.785 23675.785 1890.1335 1890.1335 31000 -8189.5919 -8189.5919 -8272.7232 -8272.7232 321.72685 321.72685 23686.351 23686.351 990.34602 990.34602 Loop time of 58.6441 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.290 hours/ns, 17.052 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.254 | 58.254 | 58.254 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063249 | 0.063249 | 0.063249 | 0.0 | 0.11 Output | 0.02008 | 0.02008 | 0.02008 | 0.0 | 0.03 Modify | 0.27126 | 0.27126 | 0.27126 | 0.0 | 0.46 Other | | 0.03571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20805e+06 ave 1.20805e+06 max 1.20805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208046 Ave neighs/atom = 604.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527045131332, Press = -0.0146536402849461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8189.5919 -8189.5919 -8272.7232 -8272.7232 321.72685 321.72685 23686.351 23686.351 990.34602 990.34602 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 Loop time of 60.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.698 hours/ns, 16.635 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.765 | 59.765 | 59.765 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.28 Other | | 0.03559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20749e+06 ave 1.20749e+06 max 1.20749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207494 Ave neighs/atom = 603.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.574449382373, Press = -0.504549545362179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 33000 -8189.0726 -8189.0726 -8271.8944 -8271.8944 320.52896 320.52896 23714.8 23714.8 -876.32792 -876.32792 Loop time of 59.3885 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.497 hours/ns, 16.838 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.041 | 59.041 | 59.041 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18243 | 0.18243 | 0.18243 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1292 | 0.1292 | 0.1292 | 0.0 | 0.22 Other | | 0.03552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206500 Ave neighs/atom = 603.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.626799621042, Press = 0.640680157604766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8189.0726 -8189.0726 -8271.8944 -8271.8944 320.52896 320.52896 23714.8 23714.8 -876.32792 -876.32792 34000 -8191.8502 -8191.8502 -8272.9867 -8272.9867 314.00652 314.00652 23708.728 23708.728 -715.32045 -715.32045 Loop time of 51.7901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.668 ns/day, 14.386 hours/ns, 19.309 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.428 | 51.428 | 51.428 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17677 | 0.17677 | 0.17677 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.29 Other | | 0.03538 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20627e+06 ave 1.20627e+06 max 1.20627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206274 Ave neighs/atom = 603.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.714449219471, Press = 0.604400227846156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8191.8502 -8191.8502 -8272.9867 -8272.9867 314.00652 314.00652 23708.728 23708.728 -715.32045 -715.32045 35000 -8192.4019 -8192.4019 -8272.3121 -8272.3121 309.26104 309.26104 23713.096 23713.096 -1000.9851 -1000.9851 Loop time of 51.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 1.693 ns/day, 14.177 hours/ns, 19.593 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.491 | 50.491 | 50.491 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19577 | 0.19577 | 0.19577 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29605 | 0.29605 | 0.29605 | 0.0 | 0.58 Other | | 0.05554 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20595e+06 ave 1.20595e+06 max 1.20595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205946 Ave neighs/atom = 602.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.687309406827, Press = 1.46987943618245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8192.4019 -8192.4019 -8272.3121 -8272.3121 309.26104 309.26104 23713.096 23713.096 -1000.9851 -1000.9851 36000 -8191.5051 -8191.5051 -8273.1977 -8273.1977 316.15896 316.15896 23711.059 23711.059 -818.50018 -818.50018 Loop time of 49.4276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.748 ns/day, 13.730 hours/ns, 20.232 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.101 | 49.101 | 49.101 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1496 | 0.1496 | 0.1496 | 0.0 | 0.30 Other | | 0.05549 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20552e+06 ave 1.20552e+06 max 1.20552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205518 Ave neighs/atom = 602.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.744686066496, Press = 2.29730578794422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8191.5051 -8191.5051 -8273.1977 -8273.1977 316.15896 316.15896 23711.059 23711.059 -818.50018 -818.50018 37000 -8193.7414 -8193.7414 -8273.904 -8273.904 310.23768 310.23768 23688.006 23688.006 633.60168 633.60168 Loop time of 49.3635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.712 hours/ns, 20.258 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.956 | 48.956 | 48.956 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18201 | 0.18201 | 0.18201 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.38 Other | | 0.03544 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20631e+06 ave 1.20631e+06 max 1.20631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206312 Ave neighs/atom = 603.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.750809244141, Press = 2.99606650684224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8193.7414 -8193.7414 -8273.904 -8273.904 310.23768 310.23768 23688.006 23688.006 633.60168 633.60168 38000 -8190.7918 -8190.7918 -8273.0612 -8273.0612 318.39105 318.39105 23663.9 23663.9 2511.255 2511.255 Loop time of 47.6395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.814 ns/day, 13.233 hours/ns, 20.991 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.312 | 47.312 | 47.312 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061768 | 0.061768 | 0.061768 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21965 | 0.21965 | 0.21965 | 0.0 | 0.46 Other | | 0.04553 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2063e+06 ave 1.2063e+06 max 1.2063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206296 Ave neighs/atom = 603.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.694521761081, Press = 2.41052910483164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8190.7918 -8190.7918 -8273.0612 -8273.0612 318.39105 318.39105 23663.9 23663.9 2511.255 2511.255 39000 -8192.2775 -8192.2775 -8273.4217 -8273.4217 314.03649 314.03649 23668.468 23668.468 2195.4247 2195.4247 Loop time of 46.91 on 1 procs for 1000 steps with 2000 atoms Performance: 1.842 ns/day, 13.031 hours/ns, 21.317 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.582 | 46.582 | 46.582 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18247 | 0.18247 | 0.18247 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.28 Other | | 0.0154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20844e+06 ave 1.20844e+06 max 1.20844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208442 Ave neighs/atom = 604.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.658480937474, Press = 0.841687195886235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8192.2775 -8192.2775 -8273.4217 -8273.4217 314.03649 314.03649 23668.468 23668.468 2195.4247 2195.4247 40000 -8189.9898 -8189.9898 -8270.5638 -8270.5638 311.82959 311.82959 23695.261 23695.261 559.79665 559.79665 Loop time of 46.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.046 hours/ns, 21.293 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.617 | 46.617 | 46.617 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22965 | 0.22965 | 0.22965 | 0.0 | 0.49 Other | | 0.01574 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20771e+06 ave 1.20771e+06 max 1.20771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207714 Ave neighs/atom = 603.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.586009715485, Press = 0.323919464649071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8189.9898 -8189.9898 -8270.5638 -8270.5638 311.82959 311.82959 23695.261 23695.261 559.79665 559.79665 41000 -8188.3613 -8188.3613 -8268.7616 -8268.7616 311.15755 311.15755 23697.583 23697.583 655.2175 655.2175 Loop time of 46.884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.023 hours/ns, 21.329 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.536 | 46.536 | 46.536 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19086 | 0.19086 | 0.19086 | 0.0 | 0.41 Other | | 0.01541 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20591e+06 ave 1.20591e+06 max 1.20591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205908 Ave neighs/atom = 602.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593220164633, Press = 0.470814793153637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8188.3613 -8188.3613 -8268.7616 -8268.7616 311.15755 311.15755 23697.583 23697.583 655.2175 655.2175 42000 -8194.5237 -8194.5237 -8273.631 -8273.631 306.15347 306.15347 23689.863 23689.863 434.60921 434.60921 Loop time of 45.7893 on 1 procs for 1000 steps with 2000 atoms Performance: 1.887 ns/day, 12.719 hours/ns, 21.839 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.441 | 45.441 | 45.441 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17031 | 0.17031 | 0.17031 | 0.0 | 0.37 Other | | 0.0555 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20621e+06 ave 1.20621e+06 max 1.20621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206210 Ave neighs/atom = 603.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.593145309309, Press = 0.0675285224302972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8194.5237 -8194.5237 -8273.631 -8273.631 306.15347 306.15347 23689.863 23689.863 434.60921 434.60921 43000 -8187.6686 -8187.6686 -8270.2563 -8270.2563 319.62294 319.62294 23698.056 23698.056 441.56105 441.56105 Loop time of 42.6199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.839 hours/ns, 23.463 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.29 | 42.29 | 42.29 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.36 Other | | 0.01559 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207136 Ave neighs/atom = 603.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.62255564268, Press = -1.36536309505024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8187.6686 -8187.6686 -8270.2563 -8270.2563 319.62294 319.62294 23698.056 23698.056 441.56105 441.56105 44000 -8190.991 -8190.991 -8271.9799 -8271.9799 313.43519 313.43519 23717.068 23717.068 -1208.1499 -1208.1499 Loop time of 42.5281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.514 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.26 | 42.26 | 42.26 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081889 | 0.081889 | 0.081889 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17076 | 0.17076 | 0.17076 | 0.0 | 0.40 Other | | 0.01551 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207222 Ave neighs/atom = 603.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633654041195, Press = -1.37520306400975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8190.991 -8190.991 -8271.9799 -8271.9799 313.43519 313.43519 23717.068 23717.068 -1208.1499 -1208.1499 45000 -8193.754 -8193.754 -8273.6691 -8273.6691 309.27972 309.27972 23726.208 23726.208 -2079.0527 -2079.0527 Loop time of 42.1566 on 1 procs for 1000 steps with 2000 atoms Performance: 2.050 ns/day, 11.710 hours/ns, 23.721 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.789 | 41.789 | 41.789 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17021 | 0.17021 | 0.17021 | 0.0 | 0.40 Other | | 0.03559 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20647e+06 ave 1.20647e+06 max 1.20647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206468 Ave neighs/atom = 603.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.616151067964, Press = -0.66471781622411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8193.754 -8193.754 -8273.6691 -8273.6691 309.27972 309.27972 23726.208 23726.208 -2079.0527 -2079.0527 46000 -8190.6349 -8190.6349 -8271.8224 -8271.8224 314.20411 314.20411 23728.65 23728.65 -1940.5918 -1940.5918 Loop time of 43.3311 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.036 hours/ns, 23.078 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.902 | 42.902 | 42.902 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25159 | 0.25159 | 0.25159 | 0.0 | 0.58 Other | | 0.03547 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20637e+06 ave 1.20637e+06 max 1.20637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206374 Ave neighs/atom = 603.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615364442772, Press = 0.565971292791443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8190.6349 -8190.6349 -8271.8224 -8271.8224 314.20411 314.20411 23728.65 23728.65 -1940.5918 -1940.5918 47000 -8192.8343 -8192.8343 -8274.7281 -8274.7281 316.93723 316.93723 23708.893 23708.893 -903.47423 -903.47423 Loop time of 40.5624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.653 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.203 | 40.203 | 40.203 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18134 | 0.18134 | 0.18134 | 0.0 | 0.45 Other | | 0.05565 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.205e+06 ave 1.205e+06 max 1.205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205004 Ave neighs/atom = 602.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.569977991735, Press = 0.935656441669945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8192.8343 -8192.8343 -8274.7281 -8274.7281 316.93723 316.93723 23708.893 23708.893 -903.47423 -903.47423 48000 -8189.6183 -8189.6183 -8272.2575 -8272.2575 319.82203 319.82203 23706.149 23706.149 -379.30056 -379.30056 Loop time of 45.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.641 hours/ns, 21.975 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.166 | 45.166 | 45.166 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22379 | 0.22379 | 0.22379 | 0.0 | 0.49 Other | | 0.0154 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2072e+06 ave 1.2072e+06 max 1.2072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207198 Ave neighs/atom = 603.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.595010945645, Press = 0.943088514546942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8189.6183 -8189.6183 -8272.2575 -8272.2575 319.82203 319.82203 23706.149 23706.149 -379.30056 -379.30056 49000 -8191.4629 -8191.4629 -8271.3585 -8271.3585 309.20397 309.20397 23695.185 23695.185 417.85426 417.85426 Loop time of 46.4888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.914 hours/ns, 21.511 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.186 | 46.186 | 46.186 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097864 | 0.097864 | 0.097864 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16951 | 0.16951 | 0.16951 | 0.0 | 0.36 Other | | 0.0352 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20651e+06 ave 1.20651e+06 max 1.20651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206514 Ave neighs/atom = 603.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.59022824842, Press = 0.7608193122132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8191.4629 -8191.4629 -8271.3585 -8271.3585 309.20397 309.20397 23695.185 23695.185 417.85426 417.85426 50000 -8189.4323 -8189.4323 -8271.7121 -8271.7121 318.43133 318.43133 23701.945 23701.945 55.986135 55.986135 Loop time of 46.7953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.370 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.43 | 46.43 | 46.43 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1411 | 0.1411 | 0.1411 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.40 Other | | 0.03538 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20644e+06 ave 1.20644e+06 max 1.20644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206436 Ave neighs/atom = 603.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.658207456547, Press = 0.339319930247316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8189.4323 -8189.4323 -8271.7121 -8271.7121 318.43133 318.43133 23701.945 23701.945 55.986135 55.986135 51000 -8190.2454 -8190.2454 -8271.2908 -8271.2908 313.65413 313.65413 23703.07 23703.07 -74.687637 -74.687637 Loop time of 46.7566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.988 hours/ns, 21.387 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19094 | 0.19094 | 0.19094 | 0.0 | 0.41 Other | | 0.03551 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20625e+06 ave 1.20625e+06 max 1.20625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206254 Ave neighs/atom = 603.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.660673500896, Press = 0.531450970861114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8190.2454 -8190.2454 -8271.2908 -8271.2908 313.65413 313.65413 23703.07 23703.07 -74.687637 -74.687637 52000 -8194.3748 -8194.3748 -8272.8193 -8272.8193 303.58843 303.58843 23696.285 23696.285 75.020671 75.020671 Loop time of 46.579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.939 hours/ns, 21.469 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.294 | 46.294 | 46.294 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080877 | 0.080877 | 0.080877 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.41 Other | | 0.01523 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20652e+06 ave 1.20652e+06 max 1.20652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206516 Ave neighs/atom = 603.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.628178828438, Press = 0.426886439501001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8194.3748 -8194.3748 -8272.8193 -8272.8193 303.58843 303.58843 23696.285 23696.285 75.020671 75.020671 53000 -8189.847 -8189.847 -8271.4569 -8271.4569 315.83875 315.83875 23700.925 23700.925 71.793342 71.793342 Loop time of 46.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.249 | 46.249 | 46.249 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.28 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20613e+06 ave 1.20613e+06 max 1.20613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206128 Ave neighs/atom = 603.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.574308338184, Press = -0.04322419876402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8189.847 -8189.847 -8271.4569 -8271.4569 315.83875 315.83875 23700.925 23700.925 71.793342 71.793342 54000 -8192.5204 -8192.5204 -8273.034 -8273.034 311.59613 311.59613 23709.191 23709.191 -703.73818 -703.73818 Loop time of 46.4443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.860 ns/day, 12.901 hours/ns, 21.531 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.14 | 46.14 | 46.14 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14834 | 0.14834 | 0.14834 | 0.0 | 0.32 Other | | 0.05527 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20566e+06 ave 1.20566e+06 max 1.20566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205658 Ave neighs/atom = 602.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.579664796016, Press = -0.802428189862151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8192.5204 -8192.5204 -8273.034 -8273.034 311.59613 311.59613 23709.191 23709.191 -703.73818 -703.73818 55000 -8193.1214 -8193.1214 -8274.042 -8274.042 313.17128 313.17128 23727.113 23727.113 -2094.0525 -2094.0525 Loop time of 43.4426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.067 hours/ns, 23.019 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.017 | 43.017 | 43.017 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24965 | 0.24965 | 0.24965 | 0.0 | 0.57 Other | | 0.01513 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2057e+06 ave 1.2057e+06 max 1.2057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205696 Ave neighs/atom = 602.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.555550299447, Press = -0.418973843305039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8193.1214 -8193.1214 -8274.042 -8274.042 313.17128 313.17128 23727.113 23727.113 -2094.0525 -2094.0525 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 Loop time of 42.6541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.026 ns/day, 11.848 hours/ns, 23.444 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.29 | 42.29 | 42.29 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24769 | 0.24769 | 0.24769 | 0.0 | 0.58 Other | | 0.01522 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509617616807, Press = 0.613875011115475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 Loop time of 43.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.923 | 42.923 | 42.923 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12784 | 0.12784 | 0.12784 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.25 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20505e+06 ave 1.20505e+06 max 1.20505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205054 Ave neighs/atom = 602.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.532634026978, Press = 1.74179807725856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 Loop time of 39.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.603 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.691 | 38.691 | 38.691 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16149 | 0.16149 | 0.16149 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14915 | 0.14915 | 0.14915 | 0.0 | 0.38 Other | | 0.05538 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20509e+06 ave 1.20509e+06 max 1.20509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205088 Ave neighs/atom = 602.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.569401729071, Press = 1.48290515291855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 Loop time of 43.674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.978 ns/day, 12.132 hours/ns, 22.897 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.428 | 43.428 | 43.428 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08104 | 0.08104 | 0.08104 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.25 Other | | 0.05534 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20612e+06 ave 1.20612e+06 max 1.20612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206118 Ave neighs/atom = 603.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.59278941451, Press = 0.795536668708181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 60000 -8191.3334 -8191.3334 -8272.6122 -8272.6122 314.55716 314.55716 23681.572 23681.572 1314.3166 1314.3166 Loop time of 44.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.586 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.051 | 44.051 | 44.051 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.25 Other | | 0.01522 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207220 Ave neighs/atom = 603.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.595259982686, Press = 0.217946601314879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8191.3334 -8191.3334 -8272.6122 -8272.6122 314.55716 314.55716 23681.572 23681.572 1314.3166 1314.3166 61000 -8192.5053 -8192.5053 -8272.9077 -8272.9077 311.16546 311.16546 23682.072 23682.072 1147.0031 1147.0031 Loop time of 39.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.837 hours/ns, 25.633 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.712 | 38.712 | 38.712 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096231 | 0.096231 | 0.096231 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16949 | 0.16949 | 0.16949 | 0.0 | 0.43 Other | | 0.0353 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20717e+06 ave 1.20717e+06 max 1.20717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207170 Ave neighs/atom = 603.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.647593633984, Press = -0.0408058706787904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8192.5053 -8192.5053 -8272.9077 -8272.9077 311.16546 311.16546 23682.072 23682.072 1147.0031 1147.0031 62000 -8189.3737 -8189.3737 -8270.7464 -8270.7464 314.92083 314.92083 23692.434 23692.434 796.99724 796.99724 Loop time of 42.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.800 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.683 | 41.683 | 41.683 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091426 | 0.091426 | 0.091426 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.49 Other | | 0.03531 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20773e+06 ave 1.20773e+06 max 1.20773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207726 Ave neighs/atom = 603.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.66414119714, Press = -0.974497430278594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8189.3737 -8189.3737 -8270.7464 -8270.7464 314.92083 314.92083 23692.434 23692.434 796.99724 796.99724 63000 -8193.638 -8193.638 -8272.4913 -8272.4913 305.17022 305.17022 23707.979 23707.979 -746.50069 -746.50069 Loop time of 37.8276 on 1 procs for 1000 steps with 2000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.436 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.612 | 37.612 | 37.612 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061119 | 0.061119 | 0.061119 | 0.0 | 0.16 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.32 Other | | 0.03534 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20634e+06 ave 1.20634e+06 max 1.20634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206336 Ave neighs/atom = 603.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.698549577601, Press = -1.07752450745069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8193.638 -8193.638 -8272.4913 -8272.4913 305.17022 305.17022 23707.979 23707.979 -746.50069 -746.50069 64000 -8191.3593 -8191.3593 -8272.3521 -8272.3521 313.45045 313.45045 23726.433 23726.433 -1832.489 -1832.489 Loop time of 43.9145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.198 hours/ns, 22.772 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.602 | 43.602 | 43.602 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067643 | 0.067643 | 0.067643 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22947 | 0.22947 | 0.22947 | 0.0 | 0.52 Other | | 0.01515 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20706e+06 ave 1.20706e+06 max 1.20706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207064 Ave neighs/atom = 603.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.674446333661, Press = -0.86374415066841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8191.3593 -8191.3593 -8272.3521 -8272.3521 313.45045 313.45045 23726.433 23726.433 -1832.489 -1832.489 65000 -8194.2028 -8194.2028 -8274.5889 -8274.5889 311.10227 311.10227 23722.233 23722.233 -1899.3193 -1899.3193 Loop time of 44.6359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.404 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.431 | 44.431 | 44.431 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060858 | 0.060858 | 0.060858 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.29 Other | | 0.01513 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20575e+06 ave 1.20575e+06 max 1.20575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205750 Ave neighs/atom = 602.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.646700268476, Press = -0.25356629576748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8194.2028 -8194.2028 -8274.5889 -8274.5889 311.10227 311.10227 23722.233 23722.233 -1899.3193 -1899.3193 66000 -8190.7499 -8190.7499 -8270.7634 -8270.7634 309.66061 309.66061 23725.696 23725.696 -1653.6625 -1653.6625 Loop time of 43.0902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.005 ns/day, 11.969 hours/ns, 23.207 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.775 | 42.775 | 42.775 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.19905 | 0.19905 | 0.19905 | 0.0 | 0.46 Other | | 0.0153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20523e+06 ave 1.20523e+06 max 1.20523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205230 Ave neighs/atom = 602.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.618693483633, Press = 0.139463211058548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8190.7499 -8190.7499 -8270.7634 -8270.7634 309.66061 309.66061 23725.696 23725.696 -1653.6625 -1653.6625 67000 -8194.6575 -8194.6575 -8274.8147 -8274.8147 310.21672 310.21672 23705.743 23705.743 -785.68931 -785.68931 Loop time of 42.3168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.755 hours/ns, 23.631 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.131 | 42.131 | 42.131 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061142 | 0.061142 | 0.061142 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.26 Other | | 0.01544 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20578e+06 ave 1.20578e+06 max 1.20578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205784 Ave neighs/atom = 602.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.589011690574, Press = 0.8498219292608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8194.6575 -8194.6575 -8274.8147 -8274.8147 310.21672 310.21672 23705.743 23705.743 -785.68931 -785.68931 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 Loop time of 43.5951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.110 hours/ns, 22.938 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.351 | 43.351 | 43.351 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16876 | 0.16876 | 0.16876 | 0.0 | 0.39 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20607e+06 ave 1.20607e+06 max 1.20607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206072 Ave neighs/atom = 603.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.535622529679, Press = 0.969578497439651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 Loop time of 41.1058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.418 hours/ns, 24.327 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.821 | 40.821 | 40.821 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.41 Other | | 0.01514 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206874 Ave neighs/atom = 603.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.529076700702, Press = 1.34566773551743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 Loop time of 41.8955 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.869 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.625 | 41.625 | 41.625 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.32 Other | | 0.0153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20806e+06 ave 1.20806e+06 max 1.20806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208056 Ave neighs/atom = 604.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.560994614471, Press = 0.417872644625546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 Loop time of 39.586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.996 hours/ns, 25.261 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.32 | 39.32 | 39.32 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089444 | 0.089444 | 0.089444 | 0.0 | 0.23 Other | | 0.01517 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20822e+06 ave 1.20822e+06 max 1.20822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208218 Ave neighs/atom = 604.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.573251078453, Press = -0.189699666122064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 Loop time of 35.287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.448 ns/day, 9.802 hours/ns, 28.339 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.022 | 35.022 | 35.022 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.37 Other | | 0.0153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20723e+06 ave 1.20723e+06 max 1.20723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207230 Ave neighs/atom = 603.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.577817139905, Press = -0.614485986016697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 Loop time of 32.226 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.952 hours/ns, 31.031 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.021 | 32.021 | 32.021 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.089026 | 0.089026 | 0.089026 | 0.0 | 0.28 Other | | 0.01598 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20797e+06 ave 1.20797e+06 max 1.20797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207974 Ave neighs/atom = 603.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.58833834139, Press = -0.54448481297137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 Loop time of 34.7675 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.658 hours/ns, 28.762 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.543 | 34.543 | 34.543 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080456 | 0.080456 | 0.080456 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.37 Other | | 0.01506 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20491e+06 ave 1.20491e+06 max 1.20491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204914 Ave neighs/atom = 602.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.614088033407, Press = -0.211104632164686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 Loop time of 35.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.173 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.158 | 35.158 | 35.158 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19962 | 0.19962 | 0.19962 | 0.0 | 0.56 Other | | 0.03537 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20613e+06 ave 1.20613e+06 max 1.20613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206134 Ave neighs/atom = 603.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.628730807567, Press = 0.721106076799918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 Loop time of 35.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.854 hours/ns, 28.188 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.12 | 35.12 | 35.12 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.51 Other | | 0.0352 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20419e+06 ave 1.20419e+06 max 1.20419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204194 Ave neighs/atom = 602.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.620947616751, Press = 1.63771292218062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 Loop time of 47.965 on 1 procs for 1000 steps with 2000 atoms Performance: 1.801 ns/day, 13.324 hours/ns, 20.849 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.579 | 47.579 | 47.579 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 0.48 Other | | 0.05528 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20549e+06 ave 1.20549e+06 max 1.20549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205488 Ave neighs/atom = 602.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.661507928104, Press = 0.911652015495607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 Loop time of 54.043 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.012 hours/ns, 18.504 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.644 | 53.644 | 53.644 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22019 | 0.22019 | 0.22019 | 0.0 | 0.41 Other | | 0.0553 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20692e+06 ave 1.20692e+06 max 1.20692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206918 Ave neighs/atom = 603.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.655854168172, Press = 0.644951249664343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 Loop time of 52.8313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.675 hours/ns, 18.928 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.415 | 52.415 | 52.415 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18982 | 0.18982 | 0.18982 | 0.0 | 0.36 Other | | 0.01529 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206286 Ave neighs/atom = 603.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.638928606393, Press = 0.354786910844437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 Loop time of 53.0075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.724 hours/ns, 18.865 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.651 | 52.651 | 52.651 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19976 | 0.19976 | 0.19976 | 0.0 | 0.38 Other | | 0.03518 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20681e+06 ave 1.20681e+06 max 1.20681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206808 Ave neighs/atom = 603.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.636262599605, Press = -0.09878349129038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 Loop time of 53.3155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.902 | 52.902 | 52.902 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20945 | 0.20945 | 0.20945 | 0.0 | 0.39 Other | | 0.05529 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20766e+06 ave 1.20766e+06 max 1.20766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207664 Ave neighs/atom = 603.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.590808811677, Press = -0.861214190850151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 Loop time of 53.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.611 ns/day, 14.895 hours/ns, 18.649 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.278 | 53.278 | 53.278 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.32 Other | | 0.0153 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20769e+06 ave 1.20769e+06 max 1.20769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207688 Ave neighs/atom = 603.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.557299466071, Press = -0.643692917193115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 Loop time of 53.0653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.740 hours/ns, 18.845 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.61 | 52.61 | 52.61 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18046 | 0.18046 | 0.18046 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21961 | 0.21961 | 0.21961 | 0.0 | 0.41 Other | | 0.0551 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206320 Ave neighs/atom = 603.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.526670109146, Press = -0.289573490293136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 Loop time of 49.1126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.642 hours/ns, 20.361 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.808 | 48.808 | 48.808 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.26 Other | | 0.03512 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.207e+06 ave 1.207e+06 max 1.207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207002 Ave neighs/atom = 603.501 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.504069511756, Press = 0.0513619110964808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 Loop time of 47.669 on 1 procs for 1000 steps with 2000 atoms Performance: 1.812 ns/day, 13.241 hours/ns, 20.978 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.364 | 47.364 | 47.364 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16985 | 0.16985 | 0.16985 | 0.0 | 0.36 Other | | 0.0151 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20587e+06 ave 1.20587e+06 max 1.20587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205868 Ave neighs/atom = 602.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.501639833896, Press = 0.702403811778005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 Loop time of 45.4831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.634 hours/ns, 21.986 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.158 | 45.158 | 45.158 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099852 | 0.099852 | 0.099852 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19055 | 0.19055 | 0.19055 | 0.0 | 0.42 Other | | 0.035 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20398e+06 ave 1.20398e+06 max 1.20398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203984 Ave neighs/atom = 601.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.488456502868, Press = 1.43321304293897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 Loop time of 44.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.934 ns/day, 12.407 hours/ns, 22.390 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.261 | 44.261 | 44.261 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 0.60 Other | | 0.01543 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205318 Ave neighs/atom = 602.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47766270351, Press = 1.0606253280383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 Loop time of 44.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.291 hours/ns, 22.600 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.901 | 43.901 | 43.901 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.38 Other | | 0.05513 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20639e+06 ave 1.20639e+06 max 1.20639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206388 Ave neighs/atom = 603.194 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.479377793909, Press = 0.769780686549222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 Loop time of 45.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 1.909 ns/day, 12.575 hours/ns, 22.089 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.977 | 44.977 | 44.977 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17763 | 0.17763 | 0.17763 | 0.0 | 0.39 Other | | 0.01501 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20739e+06 ave 1.20739e+06 max 1.20739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207390 Ave neighs/atom = 603.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.449135476961, Press = 0.404997936400767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 Loop time of 48.1629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.794 ns/day, 13.379 hours/ns, 20.763 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.86 | 47.86 | 47.86 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14031 | 0.14031 | 0.14031 | 0.0 | 0.29 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.31 Other | | 0.01498 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20716e+06 ave 1.20716e+06 max 1.20716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207156 Ave neighs/atom = 603.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437300023446, Press = -0.0670748102882295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 Loop time of 52.8513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.635 ns/day, 14.681 hours/ns, 18.921 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.357 | 52.357 | 52.357 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2777 | 0.2777 | 0.2777 | 0.0 | 0.53 Other | | 0.01521 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20638e+06 ave 1.20638e+06 max 1.20638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206382 Ave neighs/atom = 603.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432804875839, Press = -0.918506618707911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 Loop time of 58.5938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.276 hours/ns, 17.067 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.037 | 58.037 | 58.037 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19278 | 0.19278 | 0.19278 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30882 | 0.30882 | 0.30882 | 0.0 | 0.53 Other | | 0.0552 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20754e+06 ave 1.20754e+06 max 1.20754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207538 Ave neighs/atom = 603.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.45528417915, Press = -0.693234891285659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 Loop time of 53.8761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.604 ns/day, 14.966 hours/ns, 18.561 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.415 | 53.415 | 53.415 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2255 | 0.2255 | 0.2255 | 0.0 | 0.42 Other | | 0.01511 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20646e+06 ave 1.20646e+06 max 1.20646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206456 Ave neighs/atom = 603.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471550546861, Press = -0.248402678837795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 Loop time of 45.8938 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.748 hours/ns, 21.789 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.52 | 45.52 | 45.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099472 | 0.099472 | 0.099472 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23648 | 0.23648 | 0.23648 | 0.0 | 0.52 Other | | 0.03755 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20584e+06 ave 1.20584e+06 max 1.20584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205838 Ave neighs/atom = 602.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.485781441746, Press = 0.13952962735071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 Loop time of 48.7759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.402 | 48.402 | 48.402 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21766 | 0.21766 | 0.21766 | 0.0 | 0.45 Other | | 0.0352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20568e+06 ave 1.20568e+06 max 1.20568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205680 Ave neighs/atom = 602.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.469797609279, Press = 0.482123499181956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 Loop time of 48.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.483 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.618 | 48.618 | 48.618 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080036 | 0.080036 | 0.080036 | 0.0 | 0.16 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.088455 | 0.088455 | 0.088455 | 0.0 | 0.18 Other | | 0.0351 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20554e+06 ave 1.20554e+06 max 1.20554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205544 Ave neighs/atom = 602.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461423291166, Press = 0.967493584049657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 Loop time of 45.9075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.752 hours/ns, 21.783 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.467 | 45.467 | 45.467 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.35 Output | 0.016758 | 0.016758 | 0.016758 | 0.0 | 0.04 Modify | 0.24796 | 0.24796 | 0.24796 | 0.0 | 0.54 Other | | 0.01506 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20606e+06 ave 1.20606e+06 max 1.20606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206062 Ave neighs/atom = 603.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.46544185488, Press = 0.913167490144879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 Loop time of 46.4645 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.907 hours/ns, 21.522 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.202 | 46.202 | 46.202 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07985 | 0.07985 | 0.07985 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.36 Other | | 0.01504 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20633e+06 ave 1.20633e+06 max 1.20633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206334 Ave neighs/atom = 603.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459736726478, Press = 0.638387042044392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 Loop time of 46.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.253 | 46.253 | 46.253 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080005 | 0.080005 | 0.080005 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12996 | 0.12996 | 0.12996 | 0.0 | 0.28 Other | | 0.01518 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20779e+06 ave 1.20779e+06 max 1.20779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207790 Ave neighs/atom = 603.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.422245990261, Press = 0.267098655030995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 Loop time of 46.2292 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.841 hours/ns, 21.631 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.776 | 45.776 | 45.776 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18048 | 0.18048 | 0.18048 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23784 | 0.23784 | 0.23784 | 0.0 | 0.51 Other | | 0.03519 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207140 Ave neighs/atom = 603.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.421142809828, Press = 0.165457002399022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 Loop time of 46.3942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.887 hours/ns, 21.554 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.971 | 45.971 | 45.971 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18017 | 0.18017 | 0.18017 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18726 | 0.18726 | 0.18726 | 0.0 | 0.40 Other | | 0.05523 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206496 Ave neighs/atom = 603.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.409708051922, Press = 0.130272437987109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 Loop time of 42.0176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.672 hours/ns, 23.800 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.772 | 41.772 | 41.772 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.31 Other | | 0.01513 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2053e+06 ave 1.2053e+06 max 1.2053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205302 Ave neighs/atom = 602.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.428420199213, Press = 0.147320504749361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 Loop time of 40.5616 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.379 | 40.379 | 40.379 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10805 | 0.10805 | 0.10805 | 0.0 | 0.27 Other | | 0.01495 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20596e+06 ave 1.20596e+06 max 1.20596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205964 Ave neighs/atom = 602.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.440433282225, Press = 0.347991137772577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 Loop time of 39.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.223 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.304 | 39.304 | 39.304 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11905 | 0.11905 | 0.11905 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.48 Other | | 0.03505 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20539e+06 ave 1.20539e+06 max 1.20539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205388 Ave neighs/atom = 602.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443821168564, Press = 0.760633792021983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 Loop time of 38.9912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.688 | 38.688 | 38.688 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099356 | 0.099356 | 0.099356 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.43 Other | | 0.03506 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20617e+06 ave 1.20617e+06 max 1.20617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206174 Ave neighs/atom = 603.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450266899893, Press = 0.801392151714271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 Loop time of 34.0389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.378 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.834 | 33.834 | 33.834 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059755 | 0.059755 | 0.059755 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.38 Other | | 0.01522 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20658e+06 ave 1.20658e+06 max 1.20658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206578 Ave neighs/atom = 603.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.443590171371, Press = 0.600671819401973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 Loop time of 35.5284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.432 ns/day, 9.869 hours/ns, 28.147 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.305 | 35.305 | 35.305 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.090435 | 0.090435 | 0.090435 | 0.0 | 0.25 Other | | 0.01507 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20774e+06 ave 1.20774e+06 max 1.20774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207740 Ave neighs/atom = 603.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454716360702, Press = 0.000599810461755154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 Loop time of 31.6168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.373 | 31.373 | 31.373 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.34 Other | | 0.01493 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20709e+06 ave 1.20709e+06 max 1.20709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207092 Ave neighs/atom = 603.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.466078972106, Press = -0.121871811164582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 Loop time of 33.7379 on 1 procs for 1000 steps with 2000 atoms Performance: 2.561 ns/day, 9.372 hours/ns, 29.640 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.466 | 33.466 | 33.466 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12793 | 0.12793 | 0.12793 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10889 | 0.10889 | 0.10889 | 0.0 | 0.32 Other | | 0.03495 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20763e+06 ave 1.20763e+06 max 1.20763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207634 Ave neighs/atom = 603.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47264028078, Press = -0.145728063861653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 Loop time of 35.2016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.778 hours/ns, 28.408 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.937 | 34.937 | 34.937 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099735 | 0.099735 | 0.099735 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.37 Other | | 0.03597 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2067e+06 ave 1.2067e+06 max 1.2067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206700 Ave neighs/atom = 603.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464906822042, Press = -0.0216659516241139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 Loop time of 30.3485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.847 ns/day, 8.430 hours/ns, 32.951 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.042 | 30.042 | 30.042 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17102 | 0.17102 | 0.17102 | 0.0 | 0.56 Other | | 0.03516 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206294 Ave neighs/atom = 603.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44818320749, Press = 0.200152025416704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 Loop time of 36.4741 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.132 hours/ns, 27.417 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.23 | 36.23 | 36.23 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099803 | 0.099803 | 0.099803 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12862 | 0.12862 | 0.12862 | 0.0 | 0.35 Other | | 0.01564 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20684e+06 ave 1.20684e+06 max 1.20684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206836 Ave neighs/atom = 603.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.446302253434, Press = 0.73533385478195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 Loop time of 34.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.713 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.583 | 34.583 | 34.583 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059283 | 0.059283 | 0.059283 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.43 Other | | 0.03586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2059e+06 ave 1.2059e+06 max 1.2059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205896 Ave neighs/atom = 602.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.418302917442, Press = 0.96419236364264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 Loop time of 32.2145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.042 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.952 | 31.952 | 31.952 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099899 | 0.099899 | 0.099899 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.39 Other | | 0.03511 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20685e+06 ave 1.20685e+06 max 1.20685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206850 Ave neighs/atom = 603.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413666780001, Press = 0.560882472672259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 Loop time of 36.4411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.123 hours/ns, 27.442 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.217 | 36.217 | 36.217 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059702 | 0.059702 | 0.059702 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14968 | 0.14968 | 0.14968 | 0.0 | 0.41 Other | | 0.01507 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20752e+06 ave 1.20752e+06 max 1.20752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207520 Ave neighs/atom = 603.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.401852404975, Press = 0.314480610060776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 Loop time of 33.5822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.573 ns/day, 9.328 hours/ns, 29.778 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.398 | 33.398 | 33.398 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079889 | 0.079889 | 0.079889 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089479 | 0.089479 | 0.089479 | 0.0 | 0.27 Other | | 0.01503 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20764e+06 ave 1.20764e+06 max 1.20764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207638 Ave neighs/atom = 603.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392388029577, Press = 0.127603495264328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 Loop time of 32.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.34 Other | | 0.01524 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20759e+06 ave 1.20759e+06 max 1.20759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207586 Ave neighs/atom = 603.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371285677398, Press = -0.033969430647462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 Loop time of 32.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.712 | 32.712 | 32.712 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079535 | 0.079535 | 0.079535 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.33 Other | | 0.03511 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20697e+06 ave 1.20697e+06 max 1.20697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206972 Ave neighs/atom = 603.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.349077692917, Press = -0.392936645608208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 Loop time of 28.9449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.548 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.702 | 28.702 | 28.702 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079656 | 0.079656 | 0.079656 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.37 Other | | 0.05522 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20601e+06 ave 1.20601e+06 max 1.20601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206010 Ave neighs/atom = 603.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334984016899, Press = -0.575555889095914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 120000 -8194.6219 -8194.6219 -8271.8621 -8271.8621 298.92764 298.92764 23738.307 23738.307 -2758.458 -2758.458 Loop time of 30.6288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.649 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.385 | 30.385 | 30.385 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099502 | 0.099502 | 0.099502 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.42 Other | | 0.01502 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20446e+06 ave 1.20446e+06 max 1.20446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204460 Ave neighs/atom = 602.23 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23699.6424161108 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0