# 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 ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000627995 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_004 pair_coeff * * Fe #=== END kim_interactions ==================================== 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) = 8.295 | 8.295 | 8.295 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 51.1832 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.218 hours/ns, 19.538 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 | 50.776 | 50.776 | 50.776 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19728 | 0.19728 | 0.19728 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19017 | 0.19017 | 0.19017 | 0.0 | 0.37 Other | | 0.01931 | | | 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: 1.216e+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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8191.9608 -8191.9608 -8274.8481 -8274.8481 320.78241 320.78241 23670.805 23670.805 1863.6106 1863.6106 2000 -8189.6351 -8189.6351 -8271.829 -8271.829 318.09862 318.09862 23687.868 23687.868 958.71021 958.71021 Loop time of 44.3886 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.528 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.105 | 44.105 | 44.105 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088201 | 0.088201 | 0.088201 | 0.0 | 0.20 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.17644 | 0.17644 | 0.17644 | 0.0 | 0.40 Other | | 0.01932 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20806e+06 ave 1.20806e+06 max 1.20806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208062 Ave neighs/atom = 604.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8189.6351 -8189.6351 -8271.829 -8271.829 318.09862 318.09862 23687.868 23687.868 958.71021 958.71021 3000 -8194.4196 -8194.4196 -8271.9605 -8271.9605 300.09144 300.09144 23696.889 23696.889 194.65521 194.65521 Loop time of 46.0882 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.802 hours/ns, 21.698 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.817 | 45.817 | 45.817 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10076 | 0.10076 | 0.10076 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13783 | 0.13783 | 0.13783 | 0.0 | 0.30 Other | | 0.03245 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207142 Ave neighs/atom = 603.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8194.4196 -8194.4196 -8271.9605 -8271.9605 300.09144 300.09144 23696.889 23696.889 194.65521 194.65521 4000 -8189.4597 -8189.4597 -8270.1925 -8270.1925 312.44413 312.44413 23722.002 23722.002 -1218.1932 -1218.1932 Loop time of 45.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.907 ns/day, 12.584 hours/ns, 22.073 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.002 | 45.002 | 45.002 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097864 | 0.097864 | 0.097864 | 0.0 | 0.22 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.38 Other | | 0.03253 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206322 Ave neighs/atom = 603.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8189.4597 -8189.4597 -8270.1925 -8270.1925 312.44413 312.44413 23722.002 23722.002 -1218.1932 -1218.1932 5000 -8193.9079 -8193.9079 -8274.8696 -8274.8696 313.33024 313.33024 23742.002 23742.002 -3315.9729 -3315.9729 Loop time of 51.3607 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.267 hours/ns, 19.470 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.056 | 51.056 | 51.056 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.30 Other | | 0.01959 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20394e+06 ave 1.20394e+06 max 1.20394e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203942 Ave neighs/atom = 601.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.295913959882, Press = -90.4188673505339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8193.9079 -8193.9079 -8274.8696 -8274.8696 313.33024 313.33024 23742.002 23742.002 -3315.9729 -3315.9729 6000 -8190.5071 -8190.5071 -8272.688 -8272.688 318.0488 318.0488 23757.286 23757.286 -4034.8663 -4034.8663 Loop time of 45.224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.910 ns/day, 12.562 hours/ns, 22.112 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.936 | 44.936 | 44.936 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.35 Other | | 0.01937 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20427e+06 ave 1.20427e+06 max 1.20427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204270 Ave neighs/atom = 602.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.563835864215, Press = 44.6731843273729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8190.5071 -8190.5071 -8272.688 -8272.688 318.0488 318.0488 23757.286 23757.286 -4034.8663 -4034.8663 7000 -8192.6874 -8192.6874 -8271.7249 -8271.7249 305.88333 305.88333 23710.083 23710.083 -679.78514 -679.78514 Loop time of 42.9282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.295 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.645 | 42.645 | 42.645 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10049 | 0.10049 | 0.10049 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.38 Other | | 0.01955 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20425e+06 ave 1.20425e+06 max 1.20425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204246 Ave neighs/atom = 602.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413712571908, Press = 31.9985885605947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8192.6874 -8192.6874 -8271.7249 -8271.7249 305.88333 305.88333 23710.083 23710.083 -679.78514 -679.78514 8000 -8196.2259 -8196.2259 -8274.472 -8274.472 302.82031 302.82031 23688.759 23688.759 377.32417 377.32417 Loop time of 43.0774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.966 hours/ns, 23.214 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.835 | 42.835 | 42.835 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084884 | 0.084884 | 0.084884 | 0.0 | 0.20 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.29 Other | | 0.03232 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20635e+06 ave 1.20635e+06 max 1.20635e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206348 Ave neighs/atom = 603.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.882718775567, Press = 19.9566292234264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8196.2259 -8196.2259 -8274.472 -8274.472 302.82031 302.82031 23688.759 23688.759 377.32417 377.32417 9000 -8190.4337 -8190.4337 -8271.5457 -8271.5457 313.91213 313.91213 23680.301 23680.301 1477.503 1477.503 Loop time of 47.9701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.801 ns/day, 13.325 hours/ns, 20.846 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.64 | 47.64 | 47.64 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13534 | 0.13534 | 0.13534 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17547 | 0.17547 | 0.17547 | 0.0 | 0.37 Other | | 0.01954 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20816e+06 ave 1.20816e+06 max 1.20816e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208156 Ave neighs/atom = 604.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.742470382675, Press = 13.4588250299657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8190.4337 -8190.4337 -8271.5457 -8271.5457 313.91213 313.91213 23680.301 23680.301 1477.503 1477.503 10000 -8192.7557 -8192.7557 -8273.2187 -8273.2187 311.40001 311.40001 23668.321 23668.321 2054.6742 2054.6742 Loop time of 44.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.960 ns/day, 12.247 hours/ns, 22.682 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.824 | 43.824 | 43.824 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090036 | 0.090036 | 0.090036 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.35 Other | | 0.01969 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20786e+06 ave 1.20786e+06 max 1.20786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207856 Ave neighs/atom = 603.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.07509731203, Press = 5.46747150472938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8192.7557 -8192.7557 -8273.2187 -8273.2187 311.40001 311.40001 23668.321 23668.321 2054.6742 2054.6742 11000 -8191.4247 -8191.4247 -8272.1681 -8272.1681 312.48531 312.48531 23670.235 23670.235 2184.9882 2184.9882 Loop time of 45.7838 on 1 procs for 1000 steps with 2000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.842 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.484 | 45.484 | 45.484 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12294 | 0.12294 | 0.12294 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.35 Other | | 0.01894 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20887e+06 ave 1.20887e+06 max 1.20887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208868 Ave neighs/atom = 604.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.181834817106, Press = -8.84425695973187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8191.4247 -8191.4247 -8272.1681 -8272.1681 312.48531 312.48531 23670.235 23670.235 2184.9882 2184.9882 12000 -8190.8719 -8190.8719 -8272.6047 -8272.6047 316.31441 316.31441 23702.39 23702.39 -176.03664 -176.03664 Loop time of 46.3735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.863 ns/day, 12.882 hours/ns, 21.564 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.12 | 46.12 | 46.12 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.26 Other | | 0.01918 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20815e+06 ave 1.20815e+06 max 1.20815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208146 Ave neighs/atom = 604.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.690531649624, Press = -12.6039615968516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8190.8719 -8190.8719 -8272.6047 -8272.6047 316.31441 316.31441 23702.39 23702.39 -176.03664 -176.03664 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 Loop time of 53.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.622 ns/day, 14.799 hours/ns, 18.770 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.872 | 52.872 | 52.872 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14109 | 0.14109 | 0.14109 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24066 | 0.24066 | 0.24066 | 0.0 | 0.45 Other | | 0.02395 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206432 Ave neighs/atom = 603.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860555456424, Press = -0.956043083734239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8192.1902 -8192.1902 -8271.7081 -8271.7081 307.74265 307.74265 23711.607 23711.607 -781.75332 -781.75332 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 Loop time of 44.6366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.403 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.4 | 44.4 | 44.4 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084628 | 0.084628 | 0.084628 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.30 Other | | 0.01916 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20609e+06 ave 1.20609e+06 max 1.20609e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206088 Ave neighs/atom = 603.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.139940281271, Press = 1.7891398670123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8186.0066 -8186.0066 -8269.4722 -8269.4722 323.02052 323.02052 23720.578 23720.578 -914.95549 -914.95549 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 Loop time of 50.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.146 hours/ns, 19.637 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.626 | 50.626 | 50.626 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.32 Other | | 0.01921 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20572e+06 ave 1.20572e+06 max 1.20572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205716 Ave neighs/atom = 602.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.378395771022, Press = 3.12240280711207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8192.464 -8192.464 -8273.6031 -8273.6031 314.01674 314.01674 23721.233 23721.233 -1714.7722 -1714.7722 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 Loop time of 43.7072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.977 ns/day, 12.141 hours/ns, 22.880 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.429 | 43.429 | 43.429 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099491 | 0.099491 | 0.099491 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.30 Other | | 0.04535 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20643e+06 ave 1.20643e+06 max 1.20643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206434 Ave neighs/atom = 603.217 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.55792020209, Press = 7.80285851169556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8187.3675 -8187.3675 -8269.8324 -8269.8324 319.14775 319.14775 23728.471 23728.471 -1597.4009 -1597.4009 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 Loop time of 51.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 1.664 ns/day, 14.420 hours/ns, 19.263 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.516 | 51.516 | 51.516 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.32 Other | | 0.04521 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.503540544397, Press = 11.106857957767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8191.6069 -8191.6069 -8274.4405 -8274.4405 320.5745 320.5745 23697.391 23697.391 36.894338 36.894338 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 Loop time of 48.1784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.793 ns/day, 13.383 hours/ns, 20.756 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.83 | 47.83 | 47.83 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1625 | 0.1625 | 0.1625 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.34 Other | | 0.01942 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2066e+06 ave 1.2066e+06 max 1.2066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206598 Ave neighs/atom = 603.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.455550887601, Press = 6.97256071137889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8187.8504 -8187.8504 -8273.3771 -8273.3771 330.99708 330.99708 23680.512 23680.512 1470.983 1470.983 19000 -8192.4858 -8192.4858 -8272.8813 -8272.8813 311.13885 311.13885 23671.784 23671.784 1966.035 1966.035 Loop time of 47.4214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.822 ns/day, 13.173 hours/ns, 21.088 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.166 | 47.166 | 47.166 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.28 Other | | 0.0193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20726e+06 ave 1.20726e+06 max 1.20726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207260 Ave neighs/atom = 603.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.614248257637, Press = 3.24760495737547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8192.4858 -8192.4858 -8272.8813 -8272.8813 311.13885 311.13885 23671.784 23671.784 1966.035 1966.035 20000 -8185.7774 -8185.7774 -8268.5615 -8268.5615 320.38284 320.38284 23678.428 23678.428 2156.7742 2156.7742 Loop time of 54.6712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.580 ns/day, 15.186 hours/ns, 18.291 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.242 | 54.242 | 54.242 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.28867 | 0.28867 | 0.28867 | 0.0 | 0.53 Other | | 0.01987 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20701e+06 ave 1.20701e+06 max 1.20701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207012 Ave neighs/atom = 603.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.668348179916, Press = -0.116656585814865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8185.7774 -8185.7774 -8268.5615 -8268.5615 320.38284 320.38284 23678.428 23678.428 2156.7742 2156.7742 21000 -8191.8249 -8191.8249 -8271.7979 -8271.7979 309.50356 309.50356 23690.782 23690.782 698.35441 698.35441 Loop time of 52.6182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.642 ns/day, 14.616 hours/ns, 19.005 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.237 | 52.237 | 52.237 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21962 | 0.21962 | 0.21962 | 0.0 | 0.42 Other | | 0.01929 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20644e+06 ave 1.20644e+06 max 1.20644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206438 Ave neighs/atom = 603.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.839896214115, Press = -2.32187716428537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8191.8249 -8191.8249 -8271.7979 -8271.7979 309.50356 309.50356 23690.782 23690.782 698.35441 698.35441 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 Loop time of 41.4124 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.503 hours/ns, 24.147 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.121 | 41.121 | 41.121 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09708 | 0.09708 | 0.09708 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15772 | 0.15772 | 0.15772 | 0.0 | 0.38 Other | | 0.03611 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20625e+06 ave 1.20625e+06 max 1.20625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206246 Ave neighs/atom = 603.123 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.823483614523, Press = -2.94045361658087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8188.4545 -8188.4545 -8271.8723 -8271.8723 322.8354 322.8354 23724.039 23724.039 -1528.4055 -1528.4055 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 Loop time of 46.1884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.650 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.834 | 45.834 | 45.834 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20397 | 0.20397 | 0.20397 | 0.0 | 0.44 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.28 Other | | 0.01888 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2051e+06 ave 1.2051e+06 max 1.2051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205096 Ave neighs/atom = 602.548 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.785046328636, Press = -2.13431089866283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8194.7464 -8194.7464 -8273.3701 -8273.3701 304.28189 304.28189 23746.313 23746.313 -3543.1685 -3543.1685 24000 -8192.0562 -8192.0562 -8270.3565 -8270.3565 303.03028 303.03028 23733.085 23733.085 -2195.5581 -2195.5581 Loop time of 45.1971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.912 | 44.912 | 44.912 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.29 Other | | 0.01904 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20555e+06 ave 1.20555e+06 max 1.20555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205552 Ave neighs/atom = 602.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.668984175793, Press = 1.54796607385871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8192.0562 -8192.0562 -8270.3565 -8270.3565 303.03028 303.03028 23733.085 23733.085 -2195.5581 -2195.5581 25000 -8191.9922 -8191.9922 -8274.396 -8274.396 318.91123 318.91123 23715.534 23715.534 -1342.059 -1342.059 Loop time of 44.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.363 hours/ns, 22.469 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.238 | 44.238 | 44.238 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1175 | 0.1175 | 0.1175 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13195 | 0.13195 | 0.13195 | 0.0 | 0.30 Other | | 0.01901 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20531e+06 ave 1.20531e+06 max 1.20531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205308 Ave neighs/atom = 602.654 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.47414420737, Press = 2.41810786305377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8191.9922 -8191.9922 -8274.396 -8274.396 318.91123 318.91123 23715.534 23715.534 -1342.059 -1342.059 26000 -8193.0005 -8193.0005 -8273.3212 -8273.3212 310.84946 310.84946 23703.837 23703.837 -463.40663 -463.40663 Loop time of 41.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.999 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.373 | 41.373 | 41.373 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15729 | 0.15729 | 0.15729 | 0.0 | 0.38 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.29 Other | | 0.0192 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20712e+06 ave 1.20712e+06 max 1.20712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207124 Ave neighs/atom = 603.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.455067690635, Press = 2.24612519629739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8193.0005 -8193.0005 -8273.3212 -8273.3212 310.84946 310.84946 23703.837 23703.837 -463.40663 -463.40663 27000 -8192.2869 -8192.2869 -8272.9575 -8272.9575 312.20359 312.20359 23698.734 23698.734 -36.359316 -36.359316 Loop time of 43.4277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.990 ns/day, 12.063 hours/ns, 23.027 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.194 | 43.194 | 43.194 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083555 | 0.083555 | 0.083555 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13141 | 0.13141 | 0.13141 | 0.0 | 0.30 Other | | 0.01908 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20685e+06 ave 1.20685e+06 max 1.20685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206852 Ave neighs/atom = 603.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.326029465521, Press = 3.48776049020978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8192.2869 -8192.2869 -8272.9575 -8272.9575 312.20359 312.20359 23698.734 23698.734 -36.359316 -36.359316 28000 -8190.1754 -8190.1754 -8272.5425 -8272.5425 318.76896 318.76896 23656.065 23656.065 3095.2368 3095.2368 Loop time of 49.038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.622 hours/ns, 20.392 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.734 | 48.734 | 48.734 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12312 | 0.12312 | 0.12312 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.33 Other | | 0.01936 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20742e+06 ave 1.20742e+06 max 1.20742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207420 Ave neighs/atom = 603.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373207498422, Press = 4.94968752977378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8190.1754 -8190.1754 -8272.5425 -8272.5425 318.76896 318.76896 23656.065 23656.065 3095.2368 3095.2368 29000 -8193.2117 -8193.2117 -8273.8047 -8273.8047 311.90329 311.90329 23655.115 23655.115 2952.9377 2952.9377 Loop time of 41.3593 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.489 hours/ns, 24.178 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084111 | 0.084111 | 0.084111 | 0.0 | 0.20 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.17228 | 0.17228 | 0.17228 | 0.0 | 0.42 Other | | 0.01927 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20857e+06 ave 1.20857e+06 max 1.20857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208566 Ave neighs/atom = 604.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.414328526134, Press = 2.59972584741055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8193.2117 -8193.2117 -8273.8047 -8273.8047 311.90329 311.90329 23655.115 23655.115 2952.9377 2952.9377 30000 -8189.847 -8189.847 -8271.3625 -8271.3625 315.47347 315.47347 23675.785 23675.785 1890.1335 1890.1335 Loop time of 47.3514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.825 ns/day, 13.153 hours/ns, 21.119 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.997 | 46.997 | 46.997 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18195 | 0.18195 | 0.18195 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.32 Other | | 0.01982 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20826e+06 ave 1.20826e+06 max 1.20826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208256 Ave neighs/atom = 604.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.529431370709, Press = 0.66505438776092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8189.847 -8189.847 -8271.3625 -8271.3625 315.47347 315.47347 23675.785 23675.785 1890.1335 1890.1335 31000 -8189.5919 -8189.5919 -8272.7232 -8272.7232 321.72685 321.72685 23686.351 23686.351 990.34602 990.34602 Loop time of 43.3228 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.034 hours/ns, 23.083 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.038 | 43.038 | 43.038 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.31 Other | | 0.03708 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20805e+06 ave 1.20805e+06 max 1.20805e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208046 Ave neighs/atom = 604.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.527045131332, Press = -0.0146536402849461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8189.5919 -8189.5919 -8272.7232 -8272.7232 321.72685 321.72685 23686.351 23686.351 990.34602 990.34602 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 Loop time of 44.9448 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.485 hours/ns, 22.250 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.651 | 44.651 | 44.651 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 0.35 Other | | 0.01931 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20749e+06 ave 1.20749e+06 max 1.20749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207494 Ave neighs/atom = 603.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.574449382373, Press = -0.504549545362179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8193.3983 -8193.3983 -8272.0465 -8272.0465 304.37663 304.37663 23702.992 23702.992 -334.55393 -334.55393 33000 -8189.0726 -8189.0726 -8271.8944 -8271.8944 320.52896 320.52896 23714.8 23714.8 -876.32792 -876.32792 Loop time of 42.1284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.702 hours/ns, 23.737 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.833 | 41.833 | 41.833 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.36 Other | | 0.01913 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206500 Ave neighs/atom = 603.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.626799621042, Press = 0.640680157604766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8189.0726 -8189.0726 -8271.8944 -8271.8944 320.52896 320.52896 23714.8 23714.8 -876.32792 -876.32792 34000 -8191.8502 -8191.8502 -8272.9867 -8272.9867 314.00652 314.00652 23708.728 23708.728 -715.32045 -715.32045 Loop time of 39.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.542 | 39.542 | 39.542 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096389 | 0.096389 | 0.096389 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.36 Other | | 0.01908 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20627e+06 ave 1.20627e+06 max 1.20627e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206274 Ave neighs/atom = 603.137 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.714449219471, Press = 0.604400227846156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8191.8502 -8191.8502 -8272.9867 -8272.9867 314.00652 314.00652 23708.728 23708.728 -715.32045 -715.32045 35000 -8192.4019 -8192.4019 -8272.3121 -8272.3121 309.26104 309.26104 23713.096 23713.096 -1000.9851 -1000.9851 Loop time of 44.4086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.336 hours/ns, 22.518 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.148 | 44.148 | 44.148 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084026 | 0.084026 | 0.084026 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.35 Other | | 0.01931 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20595e+06 ave 1.20595e+06 max 1.20595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205946 Ave neighs/atom = 602.973 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.687309406827, Press = 1.46987943618245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8192.4019 -8192.4019 -8272.3121 -8272.3121 309.26104 309.26104 23713.096 23713.096 -1000.9851 -1000.9851 36000 -8191.5051 -8191.5051 -8273.1977 -8273.1977 316.15896 316.15896 23711.059 23711.059 -818.50018 -818.50018 Loop time of 40.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.371 hours/ns, 24.429 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.634 | 40.634 | 40.634 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096406 | 0.096406 | 0.096406 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 0.42 Other | | 0.03052 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20552e+06 ave 1.20552e+06 max 1.20552e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205518 Ave neighs/atom = 602.759 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.744686066496, Press = 2.29730578794422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8191.5051 -8191.5051 -8273.1977 -8273.1977 316.15896 316.15896 23711.059 23711.059 -818.50018 -818.50018 37000 -8193.7414 -8193.7414 -8273.904 -8273.904 310.23768 310.23768 23688.006 23688.006 633.60168 633.60168 Loop time of 43.3967 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.055 hours/ns, 23.043 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.151 | 43.151 | 43.151 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083081 | 0.083081 | 0.083081 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.33 Other | | 0.01905 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20631e+06 ave 1.20631e+06 max 1.20631e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206312 Ave neighs/atom = 603.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.750809244141, Press = 2.99606650684224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8193.7414 -8193.7414 -8273.904 -8273.904 310.23768 310.23768 23688.006 23688.006 633.60168 633.60168 38000 -8190.7918 -8190.7918 -8273.0612 -8273.0612 318.39105 318.39105 23663.9 23663.9 2511.255 2511.255 Loop time of 42.4672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.548 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.19 | 42.19 | 42.19 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097515 | 0.097515 | 0.097515 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.37 Other | | 0.02081 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2063e+06 ave 1.2063e+06 max 1.2063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206296 Ave neighs/atom = 603.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.694521761081, Press = 2.41052910483164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8190.7918 -8190.7918 -8273.0612 -8273.0612 318.39105 318.39105 23663.9 23663.9 2511.255 2511.255 39000 -8192.2775 -8192.2775 -8273.4217 -8273.4217 314.03649 314.03649 23668.468 23668.468 2195.4247 2195.4247 Loop time of 39.0304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.214 ns/day, 10.842 hours/ns, 25.621 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.736 | 38.736 | 38.736 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.42 Other | | 0.01994 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20844e+06 ave 1.20844e+06 max 1.20844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208442 Ave neighs/atom = 604.221 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.658480937474, Press = 0.841687195886235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8192.2775 -8192.2775 -8273.4217 -8273.4217 314.03649 314.03649 23668.468 23668.468 2195.4247 2195.4247 40000 -8189.9898 -8189.9898 -8270.5638 -8270.5638 311.82959 311.82959 23695.261 23695.261 559.79665 559.79665 Loop time of 41.2403 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.248 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.94 | 40.94 | 40.94 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15883 | 0.15883 | 0.15883 | 0.0 | 0.39 Other | | 0.03196 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20771e+06 ave 1.20771e+06 max 1.20771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207714 Ave neighs/atom = 603.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.586009715485, Press = 0.323919464649071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8189.9898 -8189.9898 -8270.5638 -8270.5638 311.82959 311.82959 23695.261 23695.261 559.79665 559.79665 41000 -8188.3613 -8188.3613 -8268.7616 -8268.7616 311.15755 311.15755 23697.583 23697.583 655.2175 655.2175 Loop time of 39.5444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.185 ns/day, 10.985 hours/ns, 25.288 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.264 | 39.264 | 39.264 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 0.21 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.16452 | 0.16452 | 0.16452 | 0.0 | 0.42 Other | | 0.03202 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20591e+06 ave 1.20591e+06 max 1.20591e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205908 Ave neighs/atom = 602.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593220164633, Press = 0.470814793153637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8188.3613 -8188.3613 -8268.7616 -8268.7616 311.15755 311.15755 23697.583 23697.583 655.2175 655.2175 42000 -8194.5237 -8194.5237 -8273.631 -8273.631 306.15347 306.15347 23689.863 23689.863 434.60921 434.60921 Loop time of 41.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.257 | 41.257 | 41.257 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098201 | 0.098201 | 0.098201 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12043 | 0.12043 | 0.12043 | 0.0 | 0.29 Other | | 0.03262 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20621e+06 ave 1.20621e+06 max 1.20621e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206210 Ave neighs/atom = 603.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.593145309309, Press = 0.0675285224302972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8194.5237 -8194.5237 -8273.631 -8273.631 306.15347 306.15347 23689.863 23689.863 434.60921 434.60921 43000 -8187.6686 -8187.6686 -8270.2563 -8270.2563 319.62294 319.62294 23698.056 23698.056 441.56105 441.56105 Loop time of 38.5729 on 1 procs for 1000 steps with 2000 atoms Performance: 2.240 ns/day, 10.715 hours/ns, 25.925 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.313 | 38.313 | 38.313 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08392 | 0.08392 | 0.08392 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.41 Other | | 0.01917 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207136 Ave neighs/atom = 603.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.62255564268, Press = -1.36536309505024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8187.6686 -8187.6686 -8270.2563 -8270.2563 319.62294 319.62294 23698.056 23698.056 441.56105 441.56105 44000 -8190.991 -8190.991 -8271.9799 -8271.9799 313.43519 313.43519 23717.068 23717.068 -1208.1499 -1208.1499 Loop time of 43.5218 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.089 hours/ns, 22.977 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.242 | 43.242 | 43.242 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.34 Other | | 0.01974 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207222 Ave neighs/atom = 603.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.633654041195, Press = -1.37520306400975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8190.991 -8190.991 -8271.9799 -8271.9799 313.43519 313.43519 23717.068 23717.068 -1208.1499 -1208.1499 45000 -8193.754 -8193.754 -8273.6691 -8273.6691 309.27972 309.27972 23726.208 23726.208 -2079.0527 -2079.0527 Loop time of 41.9341 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.847 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.674 | 41.674 | 41.674 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09642 | 0.09642 | 0.09642 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.32 Other | | 0.03016 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20647e+06 ave 1.20647e+06 max 1.20647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206468 Ave neighs/atom = 603.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.616151067964, Press = -0.66471781622411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8193.754 -8193.754 -8273.6691 -8273.6691 309.27972 309.27972 23726.208 23726.208 -2079.0527 -2079.0527 46000 -8190.6349 -8190.6349 -8271.8224 -8271.8224 314.20411 314.20411 23728.65 23728.65 -1940.5918 -1940.5918 Loop time of 39.0163 on 1 procs for 1000 steps with 2000 atoms Performance: 2.214 ns/day, 10.838 hours/ns, 25.630 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.746 | 38.746 | 38.746 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11931 | 0.11931 | 0.11931 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1191 | 0.1191 | 0.1191 | 0.0 | 0.31 Other | | 0.03211 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20637e+06 ave 1.20637e+06 max 1.20637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206374 Ave neighs/atom = 603.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.615364442772, Press = 0.565971292791443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8190.6349 -8190.6349 -8271.8224 -8271.8224 314.20411 314.20411 23728.65 23728.65 -1940.5918 -1940.5918 47000 -8192.8343 -8192.8343 -8274.7281 -8274.7281 316.93723 316.93723 23708.893 23708.893 -903.47423 -903.47423 Loop time of 39.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.002 hours/ns, 25.248 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.32 | 39.32 | 39.32 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083941 | 0.083941 | 0.083941 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18427 | 0.18427 | 0.18427 | 0.0 | 0.47 Other | | 0.01936 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.205e+06 ave 1.205e+06 max 1.205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205004 Ave neighs/atom = 602.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.569977991735, Press = 0.935656441669945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8192.8343 -8192.8343 -8274.7281 -8274.7281 316.93723 316.93723 23708.893 23708.893 -903.47423 -903.47423 48000 -8189.6183 -8189.6183 -8272.2575 -8272.2575 319.82203 319.82203 23706.149 23706.149 -379.30056 -379.30056 Loop time of 38.3712 on 1 procs for 1000 steps with 2000 atoms Performance: 2.252 ns/day, 10.659 hours/ns, 26.061 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.12 | 38.12 | 38.12 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098976 | 0.098976 | 0.098976 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.35 Other | | 0.01931 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2072e+06 ave 1.2072e+06 max 1.2072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207198 Ave neighs/atom = 603.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.595010945645, Press = 0.943088514546942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8189.6183 -8189.6183 -8272.2575 -8272.2575 319.82203 319.82203 23706.149 23706.149 -379.30056 -379.30056 49000 -8191.4629 -8191.4629 -8271.3585 -8271.3585 309.20397 309.20397 23695.185 23695.185 417.85426 417.85426 Loop time of 39.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.980 hours/ns, 25.299 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.257 | 39.257 | 39.257 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097426 | 0.097426 | 0.097426 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.39 Other | | 0.01918 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20651e+06 ave 1.20651e+06 max 1.20651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206514 Ave neighs/atom = 603.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59022824842, Press = 0.7608193122132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8191.4629 -8191.4629 -8271.3585 -8271.3585 309.20397 309.20397 23695.185 23695.185 417.85426 417.85426 50000 -8189.4323 -8189.4323 -8271.7121 -8271.7121 318.43133 318.43133 23701.945 23701.945 55.986135 55.986135 Loop time of 43.9499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.753 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.661 | 43.661 | 43.661 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14811 | 0.14811 | 0.14811 | 0.0 | 0.34 Other | | 0.03249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20644e+06 ave 1.20644e+06 max 1.20644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206436 Ave neighs/atom = 603.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.658207456547, Press = 0.339319930247316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8189.4323 -8189.4323 -8271.7121 -8271.7121 318.43133 318.43133 23701.945 23701.945 55.986135 55.986135 51000 -8190.2454 -8190.2454 -8271.2908 -8271.2908 313.65413 313.65413 23703.07 23703.07 -74.687637 -74.687637 Loop time of 44.4122 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.337 hours/ns, 22.516 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.148 | 44.148 | 44.148 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0854 | 0.0854 | 0.0854 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.36 Other | | 0.01935 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20625e+06 ave 1.20625e+06 max 1.20625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206254 Ave neighs/atom = 603.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.660673500896, Press = 0.531450970861114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8190.2454 -8190.2454 -8271.2908 -8271.2908 313.65413 313.65413 23703.07 23703.07 -74.687637 -74.687637 52000 -8194.3748 -8194.3748 -8272.8193 -8272.8193 303.58843 303.58843 23696.285 23696.285 75.020671 75.020671 Loop time of 38.6574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.235 ns/day, 10.738 hours/ns, 25.868 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.434 | 38.434 | 38.434 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084562 | 0.084562 | 0.084562 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.31 Other | | 0.01925 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20652e+06 ave 1.20652e+06 max 1.20652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206516 Ave neighs/atom = 603.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.628178828438, Press = 0.426886439501001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8194.3748 -8194.3748 -8272.8193 -8272.8193 303.58843 303.58843 23696.285 23696.285 75.020671 75.020671 53000 -8189.847 -8189.847 -8271.4569 -8271.4569 315.83875 315.83875 23700.925 23700.925 71.793342 71.793342 Loop time of 40.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.320 hours/ns, 24.538 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.512 | 40.512 | 40.512 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.25 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.29 Other | | 0.01929 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20613e+06 ave 1.20613e+06 max 1.20613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206128 Ave neighs/atom = 603.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.574308338184, Press = -0.04322419876402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8189.847 -8189.847 -8271.4569 -8271.4569 315.83875 315.83875 23700.925 23700.925 71.793342 71.793342 54000 -8192.5204 -8192.5204 -8273.034 -8273.034 311.59613 311.59613 23709.191 23709.191 -703.73818 -703.73818 Loop time of 39.9698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.103 hours/ns, 25.019 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.726 | 39.726 | 39.726 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.33 Other | | 0.01895 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20566e+06 ave 1.20566e+06 max 1.20566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205658 Ave neighs/atom = 602.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.579664796016, Press = -0.802428189862151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8192.5204 -8192.5204 -8273.034 -8273.034 311.59613 311.59613 23709.191 23709.191 -703.73818 -703.73818 55000 -8193.1214 -8193.1214 -8274.042 -8274.042 313.17128 313.17128 23727.113 23727.113 -2094.0525 -2094.0525 Loop time of 46.6301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.953 hours/ns, 21.445 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.256 | 46.256 | 46.256 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.36 Other | | 0.03247 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2057e+06 ave 1.2057e+06 max 1.2057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205696 Ave neighs/atom = 602.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.555550299447, Press = -0.418973843305039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8193.1214 -8193.1214 -8274.042 -8274.042 313.17128 313.17128 23727.113 23727.113 -2094.0525 -2094.0525 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 Loop time of 39.3052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.198 ns/day, 10.918 hours/ns, 25.442 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.014 | 39.014 | 39.014 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096882 | 0.096882 | 0.096882 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 0.42 Other | | 0.03013 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20574e+06 ave 1.20574e+06 max 1.20574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205744 Ave neighs/atom = 602.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.509617616807, Press = 0.613875011115475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8193.025 -8193.025 -8272.2181 -8272.2181 306.48569 306.48569 23734.307 23734.307 -2478.0004 -2478.0004 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 Loop time of 43.0565 on 1 procs for 1000 steps with 2000 atoms Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.82 | 42.82 | 42.82 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084324 | 0.084324 | 0.084324 | 0.0 | 0.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.31 Other | | 0.01925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20505e+06 ave 1.20505e+06 max 1.20505e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205054 Ave neighs/atom = 602.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.532634026978, Press = 1.74179807725856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8187.298 -8187.298 -8270.9214 -8270.9214 323.63091 323.63091 23737.471 23737.471 -2342.4674 -2342.4674 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 Loop time of 43.0187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.246 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.767 | 42.767 | 42.767 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085057 | 0.085057 | 0.085057 | 0.0 | 0.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.30 Other | | 0.03754 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20509e+06 ave 1.20509e+06 max 1.20509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205088 Ave neighs/atom = 602.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.569401729071, Press = 1.48290515291855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8192.3756 -8192.3756 -8274.2594 -8274.2594 316.8987 316.8987 23702.901 23702.901 -434.51542 -434.51542 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 Loop time of 41.7095 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.586 hours/ns, 23.975 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.396 | 41.396 | 41.396 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.34 Other | | 0.03191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20612e+06 ave 1.20612e+06 max 1.20612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206118 Ave neighs/atom = 603.059 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59278941451, Press = 0.795536668708181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8190.1805 -8190.1805 -8271.4265 -8271.4265 314.43059 314.43059 23692.736 23692.736 662.1417 662.1417 60000 -8191.3334 -8191.3334 -8272.6122 -8272.6122 314.55716 314.55716 23681.572 23681.572 1314.3166 1314.3166 Loop time of 42.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.016 ns/day, 11.905 hours/ns, 23.332 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.612 | 42.612 | 42.612 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097211 | 0.097211 | 0.097211 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.31 Other | | 0.01921 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20722e+06 ave 1.20722e+06 max 1.20722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207220 Ave neighs/atom = 603.61 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.595259982686, Press = 0.217946601314879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8191.3334 -8191.3334 -8272.6122 -8272.6122 314.55716 314.55716 23681.572 23681.572 1314.3166 1314.3166 61000 -8192.5053 -8192.5053 -8272.9077 -8272.9077 311.16546 311.16546 23682.072 23682.072 1147.0031 1147.0031 Loop time of 41.429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.508 hours/ns, 24.138 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.142 | 41.142 | 41.142 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.32 Other | | 0.01957 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20717e+06 ave 1.20717e+06 max 1.20717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207170 Ave neighs/atom = 603.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.647593633984, Press = -0.0408058706787904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8192.5053 -8192.5053 -8272.9077 -8272.9077 311.16546 311.16546 23682.072 23682.072 1147.0031 1147.0031 62000 -8189.3737 -8189.3737 -8270.7464 -8270.7464 314.92083 314.92083 23692.434 23692.434 796.99724 796.99724 Loop time of 43.2321 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.009 hours/ns, 23.131 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.951 | 42.951 | 42.951 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084482 | 0.084482 | 0.084482 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17776 | 0.17776 | 0.17776 | 0.0 | 0.41 Other | | 0.01922 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20773e+06 ave 1.20773e+06 max 1.20773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207726 Ave neighs/atom = 603.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.66414119714, Press = -0.974497430278594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8189.3737 -8189.3737 -8270.7464 -8270.7464 314.92083 314.92083 23692.434 23692.434 796.99724 796.99724 63000 -8193.638 -8193.638 -8272.4913 -8272.4913 305.17022 305.17022 23707.979 23707.979 -746.50069 -746.50069 Loop time of 41.0886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.338 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.818 | 40.818 | 40.818 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12029 | 0.12029 | 0.12029 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1312 | 0.1312 | 0.1312 | 0.0 | 0.32 Other | | 0.0191 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20634e+06 ave 1.20634e+06 max 1.20634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206336 Ave neighs/atom = 603.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.698549577601, Press = -1.07752450745069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8193.638 -8193.638 -8272.4913 -8272.4913 305.17022 305.17022 23707.979 23707.979 -746.50069 -746.50069 64000 -8191.3593 -8191.3593 -8272.3521 -8272.3521 313.45045 313.45045 23726.433 23726.433 -1832.489 -1832.489 Loop time of 40.915 on 1 procs for 1000 steps with 2000 atoms Performance: 2.112 ns/day, 11.365 hours/ns, 24.441 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.622 | 40.622 | 40.622 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13245 | 0.13245 | 0.13245 | 0.0 | 0.32 Other | | 0.03218 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20706e+06 ave 1.20706e+06 max 1.20706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207064 Ave neighs/atom = 603.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.674446333661, Press = -0.86374415066841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8191.3593 -8191.3593 -8272.3521 -8272.3521 313.45045 313.45045 23726.433 23726.433 -1832.489 -1832.489 65000 -8194.2028 -8194.2028 -8274.5889 -8274.5889 311.10227 311.10227 23722.233 23722.233 -1899.3193 -1899.3193 Loop time of 44.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 1.961 ns/day, 12.241 hours/ns, 22.692 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.802 | 43.802 | 43.802 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10163 | 0.10163 | 0.10163 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1449 | 0.1449 | 0.1449 | 0.0 | 0.33 Other | | 0.01908 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20575e+06 ave 1.20575e+06 max 1.20575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205750 Ave neighs/atom = 602.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.646700268476, Press = -0.25356629576748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8194.2028 -8194.2028 -8274.5889 -8274.5889 311.10227 311.10227 23722.233 23722.233 -1899.3193 -1899.3193 66000 -8190.7499 -8190.7499 -8270.7634 -8270.7634 309.66061 309.66061 23725.696 23725.696 -1653.6625 -1653.6625 Loop time of 37.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.710 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.211 | 37.211 | 37.211 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084461 | 0.084461 | 0.084461 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.33 Other | | 0.01935 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20523e+06 ave 1.20523e+06 max 1.20523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205230 Ave neighs/atom = 602.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.618693483633, Press = 0.139463211058548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8190.7499 -8190.7499 -8270.7634 -8270.7634 309.66061 309.66061 23725.696 23725.696 -1653.6625 -1653.6625 67000 -8194.6575 -8194.6575 -8274.8147 -8274.8147 310.21672 310.21672 23705.743 23705.743 -785.68931 -785.68931 Loop time of 40.159 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.155 hours/ns, 24.901 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.891 | 39.891 | 39.891 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097015 | 0.097015 | 0.097015 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.38 Other | | 0.01927 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20578e+06 ave 1.20578e+06 max 1.20578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205784 Ave neighs/atom = 602.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.589011690574, Press = 0.8498219292608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8194.6575 -8194.6575 -8274.8147 -8274.8147 310.21672 310.21672 23705.743 23705.743 -785.68931 -785.68931 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 Loop time of 38.2299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.619 hours/ns, 26.158 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.007 | 38.007 | 38.007 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084448 | 0.084448 | 0.084448 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1196 | 0.1196 | 0.1196 | 0.0 | 0.31 Other | | 0.01915 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20607e+06 ave 1.20607e+06 max 1.20607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206072 Ave neighs/atom = 603.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.535622529679, Press = 0.969578497439651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8191.1211 -8191.1211 -8273.2612 -8273.2612 317.89071 317.89071 23692.933 23692.933 423.9559 423.9559 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 Loop time of 43.797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.166 hours/ns, 22.833 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.519 | 43.519 | 43.519 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.25 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.34 Other | | 0.01906 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20687e+06 ave 1.20687e+06 max 1.20687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206874 Ave neighs/atom = 603.437 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.529076700702, Press = 1.34566773551743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8193.5745 -8193.5745 -8272.5398 -8272.5398 305.60357 305.60357 23662.457 23662.457 2558.2074 2558.2074 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 Loop time of 43.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.999 hours/ns, 23.150 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.931 | 42.931 | 42.931 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084932 | 0.084932 | 0.084932 | 0.0 | 0.20 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14659 | 0.14659 | 0.14659 | 0.0 | 0.34 Other | | 0.0339 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20806e+06 ave 1.20806e+06 max 1.20806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208056 Ave neighs/atom = 604.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.560994614471, Press = 0.417872644625546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8189.8153 -8189.8153 -8273.2413 -8273.2413 322.86722 322.86722 23645.131 23645.131 3874.4458 3874.4458 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 Loop time of 34.9738 on 1 procs for 1000 steps with 2000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.593 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.751 | 34.751 | 34.751 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084359 | 0.084359 | 0.084359 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.34 Other | | 0.01918 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20822e+06 ave 1.20822e+06 max 1.20822e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208218 Ave neighs/atom = 604.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.573251078453, Press = -0.189699666122064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8191.4091 -8191.4091 -8272.4446 -8272.4446 313.61576 313.61576 23677.541 23677.541 1534.5419 1534.5419 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 Loop time of 34.8745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.687 hours/ns, 28.674 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.647 | 34.647 | 34.647 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083496 | 0.083496 | 0.083496 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.36 Other | | 0.01897 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20723e+06 ave 1.20723e+06 max 1.20723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207230 Ave neighs/atom = 603.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.577817139905, Press = -0.614485986016697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8194.1916 -8194.1916 -8275.2434 -8275.2434 313.67892 313.67892 23690.513 23690.513 276.83586 276.83586 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 Loop time of 34.8931 on 1 procs for 1000 steps with 2000 atoms Performance: 2.476 ns/day, 9.693 hours/ns, 28.659 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.659 | 34.659 | 34.659 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096369 | 0.096369 | 0.096369 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.34 Other | | 0.01936 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20797e+06 ave 1.20797e+06 max 1.20797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207974 Ave neighs/atom = 603.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.58833834139, Press = -0.54448481297137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8187.4464 -8187.4464 -8268.7821 -8268.7821 314.7775 314.7775 23724.098 23724.098 -1165.9001 -1165.9001 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 Loop time of 34.8234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.673 hours/ns, 28.716 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.598 | 34.598 | 34.598 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084791 | 0.084791 | 0.084791 | 0.0 | 0.24 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.35 Other | | 0.01967 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20491e+06 ave 1.20491e+06 max 1.20491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204914 Ave neighs/atom = 602.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.614088033407, Press = -0.211104632164686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8193.3165 -8193.3165 -8274.3086 -8274.3086 313.44779 313.44779 23735.007 23735.007 -2775.47 -2775.47 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 Loop time of 38.4098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.249 ns/day, 10.669 hours/ns, 26.035 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.174 | 38.174 | 38.174 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083909 | 0.083909 | 0.083909 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13256 | 0.13256 | 0.13256 | 0.0 | 0.35 Other | | 0.01925 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20613e+06 ave 1.20613e+06 max 1.20613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206134 Ave neighs/atom = 603.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.628730807567, Press = 0.721106076799918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8189.3316 -8189.3316 -8270.4341 -8270.4341 313.87488 313.87488 23764.666 23764.666 -4296.0439 -4296.0439 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 Loop time of 36.3994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.111 hours/ns, 27.473 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.163 | 36.163 | 36.163 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084271 | 0.084271 | 0.084271 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.37 Other | | 0.01947 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20419e+06 ave 1.20419e+06 max 1.20419e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204194 Ave neighs/atom = 602.097 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.620947616751, Press = 1.63771292218062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8190.6079 -8190.6079 -8271.6421 -8271.6421 313.61052 313.61052 23727.885 23727.885 -1873.9797 -1873.9797 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 Loop time of 36.8023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.223 hours/ns, 27.172 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.56 | 36.56 | 36.56 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089255 | 0.089255 | 0.089255 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13361 | 0.13361 | 0.13361 | 0.0 | 0.36 Other | | 0.0194 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20549e+06 ave 1.20549e+06 max 1.20549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205488 Ave neighs/atom = 602.744 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.661507928104, Press = 0.911652015495607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8191.3021 -8191.3021 -8272.0325 -8272.0325 312.43503 312.43503 23699.662 23699.662 57.757054 57.757054 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 Loop time of 38.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.763 hours/ns, 25.808 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.501 | 38.501 | 38.501 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084059 | 0.084059 | 0.084059 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14455 | 0.14455 | 0.14455 | 0.0 | 0.37 Other | | 0.01916 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20692e+06 ave 1.20692e+06 max 1.20692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206918 Ave neighs/atom = 603.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.655854168172, Press = 0.644951249664343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8190.001 -8190.001 -8273.2343 -8273.2343 322.12141 322.12141 23694.066 23694.066 428.72395 428.72395 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 Loop time of 36.5658 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.157 hours/ns, 27.348 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.327 | 36.327 | 36.327 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085083 | 0.085083 | 0.085083 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.37 Other | | 0.01946 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206286 Ave neighs/atom = 603.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.638928606393, Press = 0.354786910844437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8193.4991 -8193.4991 -8272.6376 -8272.6376 306.27422 306.27422 23682.631 23682.631 1107.7804 1107.7804 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 Loop time of 36.7256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.353 ns/day, 10.202 hours/ns, 27.229 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.49 | 36.49 | 36.49 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084602 | 0.084602 | 0.084602 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.36 Other | | 0.01906 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20681e+06 ave 1.20681e+06 max 1.20681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206808 Ave neighs/atom = 603.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.636262599605, Press = -0.09878349129038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8190.7994 -8190.7994 -8273.0261 -8273.0261 318.22584 318.22584 23656.077 23656.077 3091.0686 3091.0686 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 Loop time of 38.109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.586 hours/ns, 26.241 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.793 | 37.793 | 37.793 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096564 | 0.096564 | 0.096564 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1608 | 0.1608 | 0.1608 | 0.0 | 0.42 Other | | 0.05824 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20766e+06 ave 1.20766e+06 max 1.20766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207664 Ave neighs/atom = 603.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.590808811677, Press = -0.861214190850151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8195.0647 -8195.0647 -8274.8044 -8274.8044 308.60059 308.60059 23667.24 23667.24 1917.9809 1917.9809 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 Loop time of 36.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 2.385 ns/day, 10.064 hours/ns, 27.602 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.994 | 35.994 | 35.994 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084514 | 0.084514 | 0.084514 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13169 | 0.13169 | 0.13169 | 0.0 | 0.36 Other | | 0.01916 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20769e+06 ave 1.20769e+06 max 1.20769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207688 Ave neighs/atom = 603.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.557299466071, Press = -0.643692917193115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8190.7079 -8190.7079 -8271.8759 -8271.8759 314.12859 314.12859 23705.467 23705.467 -309.85193 -309.85193 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 Loop time of 40.0959 on 1 procs for 1000 steps with 2000 atoms Performance: 2.155 ns/day, 11.138 hours/ns, 24.940 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.835 | 39.835 | 39.835 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096613 | 0.096613 | 0.096613 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.36 Other | | 0.01905 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20632e+06 ave 1.20632e+06 max 1.20632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206320 Ave neighs/atom = 603.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.526670109146, Press = -0.289573490293136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8195.2415 -8195.2415 -8275.6444 -8275.6444 311.16775 311.16775 23711.299 23711.299 -1306.9446 -1306.9446 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 Loop time of 37.6084 on 1 procs for 1000 steps with 2000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.590 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.368 | 37.368 | 37.368 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088391 | 0.088391 | 0.088391 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.35 Other | | 0.01931 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.207e+06 ave 1.207e+06 max 1.207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207002 Ave neighs/atom = 603.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.504069511756, Press = 0.0513619110964808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8190.7139 -8190.7139 -8270.9487 -8270.9487 310.51713 310.51713 23728.065 23728.065 -1743.4065 -1743.4065 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 Loop time of 34.3568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.544 hours/ns, 29.106 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.134 | 34.134 | 34.134 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083882 | 0.083882 | 0.083882 | 0.0 | 0.24 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.1197 | 0.1197 | 0.1197 | 0.0 | 0.35 Other | | 0.01926 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20587e+06 ave 1.20587e+06 max 1.20587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205868 Ave neighs/atom = 602.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.501639833896, Press = 0.702403811778005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8192.5921 -8192.5921 -8273.2455 -8273.2455 312.13675 312.13675 23757.718 23757.718 -4231.2544 -4231.2544 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 Loop time of 34.6728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.448 | 34.448 | 34.448 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084691 | 0.084691 | 0.084691 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.35 Other | | 0.01935 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20398e+06 ave 1.20398e+06 max 1.20398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1203984 Ave neighs/atom = 601.992 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.488456502868, Press = 1.43321304293897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8189.9345 -8189.9345 -8271.5151 -8271.5151 315.72554 315.72554 23731.425 23731.425 -2062.5359 -2062.5359 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 Loop time of 34.4205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.510 ns/day, 9.561 hours/ns, 29.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084826 | 0.084826 | 0.084826 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.35 Other | | 0.01958 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20532e+06 ave 1.20532e+06 max 1.20532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205318 Ave neighs/atom = 602.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.47766270351, Press = 1.0606253280383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8189.0864 -8189.0864 -8269.4546 -8269.4546 311.03347 311.03347 23696.34 23696.34 615.61412 615.61412 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 Loop time of 33.5427 on 1 procs for 1000 steps with 2000 atoms Performance: 2.576 ns/day, 9.317 hours/ns, 29.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.32 | 33.32 | 33.32 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084813 | 0.084813 | 0.084813 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.35 Other | | 0.01893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20639e+06 ave 1.20639e+06 max 1.20639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206388 Ave neighs/atom = 603.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.479377793909, Press = 0.769780686549222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8193.1291 -8193.1291 -8275.1848 -8275.1848 317.56407 317.56407 23675.647 23675.647 1387.2032 1387.2032 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 Loop time of 34.0879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.469 hours/ns, 29.336 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.865 | 33.865 | 33.865 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084141 | 0.084141 | 0.084141 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.35 Other | | 0.01904 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20739e+06 ave 1.20739e+06 max 1.20739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207390 Ave neighs/atom = 603.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.449135476961, Press = 0.404997936400767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8191.4701 -8191.4701 -8274.0385 -8274.0385 319.54817 319.54817 23676.48 23676.48 1569.8535 1569.8535 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 Loop time of 34.2703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.047 | 34.047 | 34.047 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084364 | 0.084364 | 0.084364 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12016 | 0.12016 | 0.12016 | 0.0 | 0.35 Other | | 0.01926 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20716e+06 ave 1.20716e+06 max 1.20716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207156 Ave neighs/atom = 603.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.437300023446, Press = -0.0670748102882295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8191.0469 -8191.0469 -8272.2663 -8272.2663 314.32731 314.32731 23674.931 23674.931 1806.6528 1806.6528 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 Loop time of 34.0378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.815 | 33.815 | 33.815 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083708 | 0.083708 | 0.083708 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11941 | 0.11941 | 0.11941 | 0.0 | 0.35 Other | | 0.01913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20638e+06 ave 1.20638e+06 max 1.20638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206382 Ave neighs/atom = 603.191 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.432804875839, Press = -0.918506618707911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8191.5439 -8191.5439 -8271.3477 -8271.3477 308.84883 308.84883 23675.648 23675.648 1785.6431 1785.6431 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 Loop time of 34.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.867 | 33.867 | 33.867 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08423 | 0.08423 | 0.08423 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11983 | 0.11983 | 0.11983 | 0.0 | 0.35 Other | | 0.01922 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20754e+06 ave 1.20754e+06 max 1.20754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207538 Ave neighs/atom = 603.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45528417915, Press = -0.693234891285659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8191.1072 -8191.1072 -8272.7722 -8272.7722 316.05184 316.05184 23704.15 23704.15 -335.2752 -335.2752 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 Loop time of 34.8224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.481 ns/day, 9.673 hours/ns, 28.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.597 | 34.597 | 34.597 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084928 | 0.084928 | 0.084928 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.35 Other | | 0.01935 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20646e+06 ave 1.20646e+06 max 1.20646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206456 Ave neighs/atom = 603.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.471550546861, Press = -0.248402678837795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8192.4952 -8192.4952 -8274.4188 -8274.4188 317.05253 317.05253 23719.475 23719.475 -1608.0356 -1608.0356 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 Loop time of 34.3258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.133 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.097 | 34.097 | 34.097 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08394 | 0.08394 | 0.08394 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.35 Other | | 0.02368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20584e+06 ave 1.20584e+06 max 1.20584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205838 Ave neighs/atom = 602.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.485781441746, Press = 0.13952962735071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8190.2049 -8190.2049 -8272.2118 -8272.2118 317.37545 317.37545 23723.471 23723.471 -1613.4811 -1613.4811 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 Loop time of 34.7823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.662 hours/ns, 28.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.557 | 34.557 | 34.557 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085046 | 0.085046 | 0.085046 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.35 Other | | 0.01955 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20568e+06 ave 1.20568e+06 max 1.20568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205680 Ave neighs/atom = 602.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.469797609279, Press = 0.482123499181956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8195.3191 -8195.3191 -8275.1479 -8275.1479 308.94567 308.94567 23717.174 23717.174 -1594.0774 -1594.0774 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 Loop time of 33.9664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.544 ns/day, 9.435 hours/ns, 29.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.745 | 33.745 | 33.745 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08366 | 0.08366 | 0.08366 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.35 Other | | 0.01908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20554e+06 ave 1.20554e+06 max 1.20554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205544 Ave neighs/atom = 602.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.461423291166, Press = 0.967493584049657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8193.2618 -8193.2618 -8273.4996 -8273.4996 310.5286 310.5286 23698.957 23698.957 -98.993712 -98.993712 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 Loop time of 33.6803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.691 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.458 | 33.458 | 33.458 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083219 | 0.083219 | 0.083219 | 0.0 | 0.25 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.35 Other | | 0.01916 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20606e+06 ave 1.20606e+06 max 1.20606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206062 Ave neighs/atom = 603.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.46544185488, Press = 0.913167490144879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8191.6905 -8191.6905 -8272.9726 -8272.9726 314.57021 314.57021 23686.413 23686.413 1006.2209 1006.2209 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 Loop time of 34.2734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.05 | 34.05 | 34.05 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084014 | 0.084014 | 0.084014 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11968 | 0.11968 | 0.11968 | 0.0 | 0.35 Other | | 0.01928 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20633e+06 ave 1.20633e+06 max 1.20633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206334 Ave neighs/atom = 603.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.459736726478, Press = 0.638387042044392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8192.9196 -8192.9196 -8275.9636 -8275.9636 321.3887 321.3887 23666.199 23666.199 2050.1291 2050.1291 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 Loop time of 34.3802 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.550 hours/ns, 29.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.156 | 34.156 | 34.156 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084328 | 0.084328 | 0.084328 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12025 | 0.12025 | 0.12025 | 0.0 | 0.35 Other | | 0.0194 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20779e+06 ave 1.20779e+06 max 1.20779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207790 Ave neighs/atom = 603.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.422245990261, Press = 0.267098655030995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8190.8975 -8190.8975 -8270.6491 -8270.6491 308.64714 308.64714 23667.605 23667.605 2548.9651 2548.9651 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 Loop time of 34.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.524 ns/day, 9.508 hours/ns, 29.216 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.005 | 34.005 | 34.005 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084475 | 0.084475 | 0.084475 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.35 Other | | 0.01922 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20714e+06 ave 1.20714e+06 max 1.20714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207140 Ave neighs/atom = 603.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.421142809828, Press = 0.165457002399022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8194.5622 -8194.5622 -8274.2641 -8274.2641 308.45481 308.45481 23685.015 23685.015 796.93411 796.93411 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 Loop time of 33.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.394 hours/ns, 29.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.595 | 33.595 | 33.595 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08304 | 0.08304 | 0.08304 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.36 Other | | 0.01908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2065e+06 ave 1.2065e+06 max 1.2065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206496 Ave neighs/atom = 603.248 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409708051922, Press = 0.130272437987109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8189.4874 -8189.4874 -8270.4401 -8270.4401 313.29513 313.29513 23703.628 23703.628 18.094838 18.094838 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 Loop time of 34.2627 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.517 hours/ns, 29.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084319 | 0.084319 | 0.084319 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11981 | 0.11981 | 0.11981 | 0.0 | 0.35 Other | | 0.01932 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2053e+06 ave 1.2053e+06 max 1.2053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205302 Ave neighs/atom = 602.651 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428420199213, Press = 0.147320504749361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8192.6121 -8192.6121 -8273.0773 -8273.0773 311.40885 311.40885 23700.56 23700.56 -175.53453 -175.53453 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 Loop time of 34.4511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.027 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.226 | 34.226 | 34.226 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085114 | 0.085114 | 0.085114 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.35 Other | | 0.01945 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20596e+06 ave 1.20596e+06 max 1.20596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205964 Ave neighs/atom = 602.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.440433282225, Press = 0.347991137772577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8188.1747 -8188.1747 -8270.2954 -8270.2954 317.81589 317.81589 23716.932 23716.932 -899.46194 -899.46194 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 Loop time of 34.6543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.428 | 34.428 | 34.428 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085124 | 0.085124 | 0.085124 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.35 Other | | 0.01965 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20539e+06 ave 1.20539e+06 max 1.20539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205388 Ave neighs/atom = 602.694 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443821168564, Press = 0.760633792021983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8192.8063 -8192.8063 -8276.2466 -8276.2466 322.92255 322.92255 23709.234 23709.234 -1037.3687 -1037.3687 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 Loop time of 34.6356 on 1 procs for 1000 steps with 2000 atoms Performance: 2.495 ns/day, 9.621 hours/ns, 28.872 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.406 | 34.406 | 34.406 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084499 | 0.084499 | 0.084499 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.36 Other | | 0.01956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20617e+06 ave 1.20617e+06 max 1.20617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206174 Ave neighs/atom = 603.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.450266899893, Press = 0.801392151714271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8191.7827 -8191.7827 -8273.105 -8273.105 314.72592 314.72592 23680.476 23680.476 1272.4055 1272.4055 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 Loop time of 34.3331 on 1 procs for 1000 steps with 2000 atoms Performance: 2.517 ns/day, 9.537 hours/ns, 29.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.11 | 34.11 | 34.11 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084109 | 0.084109 | 0.084109 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.11995 | 0.11995 | 0.11995 | 0.0 | 0.35 Other | | 0.01943 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20658e+06 ave 1.20658e+06 max 1.20658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206578 Ave neighs/atom = 603.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443590171371, Press = 0.600671819401973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8193.8926 -8193.8926 -8273.8122 -8273.8122 309.29699 309.29699 23656.594 23656.594 2826.2173 2826.2173 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 Loop time of 34.1958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.972 | 33.972 | 33.972 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084083 | 0.084083 | 0.084083 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12008 | 0.12008 | 0.12008 | 0.0 | 0.35 Other | | 0.01924 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20774e+06 ave 1.20774e+06 max 1.20774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207740 Ave neighs/atom = 603.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.454716360702, Press = 0.000599810461755154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8189.141 -8189.141 -8270.9544 -8270.9544 316.62626 316.62626 23665.727 23665.727 2685.4406 2685.4406 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 Loop time of 34.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.464 hours/ns, 29.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.848 | 33.848 | 33.848 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08395 | 0.08395 | 0.08395 | 0.0 | 0.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.1189 | 0.1189 | 0.1189 | 0.0 | 0.35 Other | | 0.01913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20709e+06 ave 1.20709e+06 max 1.20709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207092 Ave neighs/atom = 603.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.466078972106, Press = -0.121871811164582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8193.4652 -8193.4652 -8273.7148 -8273.7148 310.57411 310.57411 23686.309 23686.309 736.44818 736.44818 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 Loop time of 34.6063 on 1 procs for 1000 steps with 2000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.377 | 34.377 | 34.377 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088451 | 0.088451 | 0.088451 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.35 Other | | 0.0196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20763e+06 ave 1.20763e+06 max 1.20763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207634 Ave neighs/atom = 603.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.47264028078, Press = -0.145728063861653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8193.6816 -8193.6816 -8274.5284 -8274.5284 312.88542 312.88542 23704.014 23704.014 -548.37974 -548.37974 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 Loop time of 34.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.869 | 33.869 | 33.869 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084063 | 0.084063 | 0.084063 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.35 Other | | 0.01917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2067e+06 ave 1.2067e+06 max 1.2067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206700 Ave neighs/atom = 603.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.464906822042, Press = -0.0216659516241139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8191.2111 -8191.2111 -8271.547 -8271.547 310.90811 310.90811 23713.746 23713.746 -895.05441 -895.05441 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 Loop time of 34.1816 on 1 procs for 1000 steps with 2000 atoms Performance: 2.528 ns/day, 9.495 hours/ns, 29.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.958 | 33.958 | 33.958 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.35 Other | | 0.01925 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20629e+06 ave 1.20629e+06 max 1.20629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206294 Ave neighs/atom = 603.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44818320749, Press = 0.200152025416704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8190.8918 -8190.8918 -8272.7173 -8272.7173 316.67326 316.67326 23727.542 23727.542 -1988.1664 -1988.1664 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 Loop time of 34.3578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.544 hours/ns, 29.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.134 | 34.134 | 34.134 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083598 | 0.083598 | 0.083598 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 0.35 Other | | 0.02079 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20684e+06 ave 1.20684e+06 max 1.20684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206836 Ave neighs/atom = 603.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.446302253434, Press = 0.73533385478195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8193.6985 -8193.6985 -8274.3889 -8274.3889 312.28018 312.28018 23734.109 23734.109 -2742.3921 -2742.3921 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 Loop time of 34.0357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.454 hours/ns, 29.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.809 | 33.809 | 33.809 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084061 | 0.084061 | 0.084061 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.36 Other | | 0.01913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2059e+06 ave 1.2059e+06 max 1.2059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1205896 Ave neighs/atom = 602.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.418302917442, Press = 0.96419236364264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8192.1916 -8192.1916 -8272.7087 -8272.7087 311.60935 311.60935 23705.104 23705.104 -425.67127 -425.67127 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 Loop time of 34.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.535 ns/day, 9.468 hours/ns, 29.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.861 | 33.861 | 33.861 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083864 | 0.083864 | 0.083864 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11973 | 0.11973 | 0.11973 | 0.0 | 0.35 Other | | 0.01907 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20685e+06 ave 1.20685e+06 max 1.20685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206850 Ave neighs/atom = 603.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.413666780001, Press = 0.560882472672259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8192.6866 -8192.6866 -8273.2601 -8273.2601 311.82798 311.82798 23686.203 23686.203 802.96287 802.96287 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 Loop time of 33.5903 on 1 procs for 1000 steps with 2000 atoms Performance: 2.572 ns/day, 9.331 hours/ns, 29.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.37 | 33.37 | 33.37 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083379 | 0.083379 | 0.083379 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.35 Other | | 0.01901 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20752e+06 ave 1.20752e+06 max 1.20752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207520 Ave neighs/atom = 603.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.401852404975, Press = 0.314480610060776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8189.9781 -8189.9781 -8273.7157 -8273.7157 324.0732 324.0732 23686.731 23686.731 872.83907 872.83907 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 Loop time of 33.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.345 hours/ns, 29.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.423 | 33.423 | 33.423 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083221 | 0.083221 | 0.083221 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.11776 | 0.11776 | 0.11776 | 0.0 | 0.35 Other | | 0.01906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20764e+06 ave 1.20764e+06 max 1.20764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207638 Ave neighs/atom = 603.819 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.392388029577, Press = 0.127603495264328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8193.1832 -8193.1832 -8273.4216 -8273.4216 310.53106 310.53106 23689.346 23689.346 583.88286 583.88286 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 Loop time of 34.7434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.518 | 34.518 | 34.518 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084535 | 0.084535 | 0.084535 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.35 Other | | 0.01936 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20759e+06 ave 1.20759e+06 max 1.20759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207586 Ave neighs/atom = 603.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.371285677398, Press = -0.033969430647462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8189.9992 -8189.9992 -8270.6171 -8270.6171 311.9996 311.9996 23692.594 23692.594 763.49723 763.49723 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 Loop time of 34.2774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.521 hours/ns, 29.174 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.054 | 34.054 | 34.054 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084477 | 0.084477 | 0.084477 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.35 Other | | 0.01935 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20697e+06 ave 1.20697e+06 max 1.20697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206972 Ave neighs/atom = 603.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.349077692917, Press = -0.392936645608208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8192.4512 -8192.4512 -8274.1446 -8274.1446 316.16192 316.16192 23695.952 23695.952 89.849956 89.849956 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 Loop time of 34.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.453 hours/ns, 29.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.806 | 33.806 | 33.806 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084213 | 0.084213 | 0.084213 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.35 Other | | 0.01926 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20601e+06 ave 1.20601e+06 max 1.20601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206010 Ave neighs/atom = 603.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.334984016899, Press = -0.575555889095914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8189.1975 -8189.1975 -8271.825 -8271.825 319.77688 319.77688 23725.259 23725.259 -1581.1527 -1581.1527 120000 -8194.6219 -8194.6219 -8271.8621 -8271.8621 298.92764 298.92764 23738.307 23738.307 -2758.458 -2758.458 Loop time of 34.6539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.626 hours/ns, 28.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.429 | 34.429 | 34.429 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084942 | 0.084942 | 0.084942 | 0.0 | 0.25 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.12067 | 0.12067 | 0.12067 | 0.0 | 0.35 Other | | 0.01962 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20446e+06 ave 1.20446e+06 max 1.20446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204460 Ave neighs/atom = 602.23 Neighbor list builds = 0 Dangerous builds = 0 if "${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