# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.616867050528526*${_u_distance} variable latticeconst_converted equal 5.616867050528526*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61686705052853 Lattice spacing in x,y,z = 5.61687 5.61687 5.61687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1687 56.1687 56.1687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00100398 secs variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 177207.636468567 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*${_u_distance}) variable V0_metal equal 177207.636468567/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 177207.636468567*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 177207.636468567 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 13.1448 ghost atom cutoff = 13.1448 binsize = 6.5724, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.1448 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6666.1878 -6666.1878 -6838.3968 -6838.3968 333.15 333.15 177207.64 177207.64 1037.9842 1037.9842 1000 -6475.6421 -6475.6421 -6653.0156 -6653.0156 343.14104 343.14104 181767.79 181767.79 -361.06168 -361.06168 Loop time of 36.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.349 ns/day, 10.215 hours/ns, 27.193 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.858 | 35.858 | 35.858 | 0.0 | 97.51 Neigh | 0.39614 | 0.39614 | 0.39614 | 0.0 | 1.08 Comm | 0.090996 | 0.090996 | 0.090996 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36961 | 0.36961 | 0.36961 | 0.0 | 1.01 Other | | 0.05902 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822980 ave 822980 max 822980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822980 Ave neighs/atom = 205.745 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6475.6421 -6475.6421 -6653.0156 -6653.0156 343.14104 343.14104 181767.79 181767.79 -361.06168 -361.06168 2000 -6498.8139 -6498.8139 -6665.4109 -6665.4109 322.29325 322.29325 180958.66 180958.66 78.591713 78.591713 Loop time of 35.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.910 hours/ns, 28.031 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.803 | 34.803 | 34.803 | 0.0 | 97.56 Neigh | 0.48241 | 0.48241 | 0.48241 | 0.0 | 1.35 Comm | 0.073623 | 0.073623 | 0.073623 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28991 | 0.28991 | 0.28991 | 0.0 | 0.81 Other | | 0.02581 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825164 ave 825164 max 825164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825164 Ave neighs/atom = 206.291 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6498.8139 -6498.8139 -6665.4109 -6665.4109 322.29325 322.29325 180958.66 180958.66 78.591713 78.591713 3000 -6478.846 -6478.846 -6655.1537 -6655.1537 341.07914 341.07914 181260.8 181260.8 37.427794 37.427794 Loop time of 36.9037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.098 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.059 | 36.059 | 36.059 | 0.0 | 97.71 Neigh | 0.42038 | 0.42038 | 0.42038 | 0.0 | 1.14 Comm | 0.077571 | 0.077571 | 0.077571 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30995 | 0.30995 | 0.30995 | 0.0 | 0.84 Other | | 0.03647 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825200 ave 825200 max 825200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825200 Ave neighs/atom = 206.3 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6478.846 -6478.846 -6655.1537 -6655.1537 341.07914 341.07914 181260.8 181260.8 37.427794 37.427794 4000 -6490.3167 -6490.3167 -6662.3056 -6662.3056 332.7241 332.7241 181269 181269 -114.98538 -114.98538 Loop time of 38.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.257 ns/day, 10.632 hours/ns, 26.127 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.26 | 37.26 | 37.26 | 0.0 | 97.35 Neigh | 0.52072 | 0.52072 | 0.52072 | 0.0 | 1.36 Comm | 0.091556 | 0.091556 | 0.091556 | 0.0 | 0.24 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33881 | 0.33881 | 0.33881 | 0.0 | 0.89 Other | | 0.06295 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824588 ave 824588 max 824588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824588 Ave neighs/atom = 206.147 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6490.3167 -6490.3167 -6662.3056 -6662.3056 332.7241 332.7241 181269 181269 -114.98538 -114.98538 5000 -6488.3581 -6488.3581 -6660.7532 -6660.7532 333.51012 333.51012 181003.77 181003.77 136.54528 136.54528 Loop time of 31.9285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.869 hours/ns, 31.320 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.034 | 31.034 | 31.034 | 0.0 | 97.20 Neigh | 0.478 | 0.478 | 0.478 | 0.0 | 1.50 Comm | 0.080934 | 0.080934 | 0.080934 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 0.89 Other | | 0.05134 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826356 ave 826356 max 826356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826356 Ave neighs/atom = 206.589 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.638166332511, Press = 49.8031159184139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6488.3581 -6488.3581 -6660.7532 -6660.7532 333.51012 333.51012 181003.77 181003.77 136.54528 136.54528 6000 -6487.6869 -6487.6869 -6657.3587 -6657.3587 328.24147 328.24147 181352.19 181352.19 -120.92696 -120.92696 Loop time of 35.7033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.420 ns/day, 9.918 hours/ns, 28.009 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.887 | 34.887 | 34.887 | 0.0 | 97.71 Neigh | 0.32514 | 0.32514 | 0.32514 | 0.0 | 0.91 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 0.28 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36373 | 0.36373 | 0.36373 | 0.0 | 1.02 Other | | 0.02596 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825196 ave 825196 max 825196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825196 Ave neighs/atom = 206.299 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276513183819, Press = 12.3480208510784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6487.6869 -6487.6869 -6657.3587 -6657.3587 328.24147 328.24147 181352.19 181352.19 -120.92696 -120.92696 7000 -6486.968 -6486.968 -6659.3747 -6659.3747 333.53247 333.53247 181188.37 181188.37 6.6886157 6.6886157 Loop time of 40.1088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.141 hours/ns, 24.932 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.046 | 39.046 | 39.046 | 0.0 | 97.35 Neigh | 0.49877 | 0.49877 | 0.49877 | 0.0 | 1.24 Comm | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36233 | 0.36233 | 0.36233 | 0.0 | 0.90 Other | | 0.05049 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823098 ave 823098 max 823098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823098 Ave neighs/atom = 205.774 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.985382422692, Press = -7.35331874829896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6486.968 -6486.968 -6659.3747 -6659.3747 333.53247 333.53247 181188.37 181188.37 6.6886157 6.6886157 8000 -6487.1807 -6487.1807 -6659.2449 -6659.2449 332.8699 332.8699 180974.79 180974.79 184.68849 184.68849 Loop time of 36.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.828 | 35.828 | 35.828 | 0.0 | 97.10 Neigh | 0.51985 | 0.51985 | 0.51985 | 0.0 | 1.41 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3928 | 0.3928 | 0.3928 | 0.0 | 1.06 Other | | 0.03283 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826816 ave 826816 max 826816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826816 Ave neighs/atom = 206.704 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.25722382955, Press = 5.95711760023172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6487.1807 -6487.1807 -6659.2449 -6659.2449 332.8699 332.8699 180974.79 180974.79 184.68849 184.68849 9000 -6493.8498 -6493.8498 -6660.5685 -6660.5685 322.5285 322.5285 181307.1 181307.1 -149.5695 -149.5695 Loop time of 33.6334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.569 ns/day, 9.343 hours/ns, 29.732 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.763 | 32.763 | 32.763 | 0.0 | 97.41 Neigh | 0.4333 | 0.4333 | 0.4333 | 0.0 | 1.29 Comm | 0.085622 | 0.085622 | 0.085622 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 0.93 Other | | 0.03929 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825746 ave 825746 max 825746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825746 Ave neighs/atom = 206.436 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879864049011, Press = -0.00656431537897899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6493.8498 -6493.8498 -6660.5685 -6660.5685 322.5285 322.5285 181307.1 181307.1 -149.5695 -149.5695 10000 -6486.6616 -6486.6616 -6658.9109 -6658.9109 333.22787 333.22787 181002.31 181002.31 169.93423 169.93423 Loop time of 33.857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.536 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.059 | 33.059 | 33.059 | 0.0 | 97.64 Neigh | 0.40811 | 0.40811 | 0.40811 | 0.0 | 1.21 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.2633 | 0.2633 | 0.2633 | 0.0 | 0.78 Other | | 0.02618 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826366 ave 826366 max 826366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826366 Ave neighs/atom = 206.591 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884710433499, Press = 1.28045931329601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6486.6616 -6486.6616 -6658.9109 -6658.9109 333.22787 333.22787 181002.31 181002.31 169.93423 169.93423 11000 -6494.3671 -6494.3671 -6661.9916 -6661.9916 324.28106 324.28106 181242.99 181242.99 -114.13718 -114.13718 Loop time of 35.1773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.456 ns/day, 9.771 hours/ns, 28.427 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.233 | 34.233 | 34.233 | 0.0 | 97.31 Neigh | 0.45258 | 0.45258 | 0.45258 | 0.0 | 1.29 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.32615 | 0.32615 | 0.32615 | 0.0 | 0.93 Other | | 0.06408 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825242 ave 825242 max 825242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825242 Ave neighs/atom = 206.31 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.743329981075, Press = 0.540304883300711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6494.3671 -6494.3671 -6661.9916 -6661.9916 324.28106 324.28106 181242.99 181242.99 -114.13718 -114.13718 12000 -6485.9668 -6485.9668 -6659.6314 -6659.6314 335.96607 335.96607 180946.93 180946.93 212.28736 212.28736 Loop time of 34.7787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.753 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.05 | 34.05 | 34.05 | 0.0 | 97.90 Neigh | 0.33154 | 0.33154 | 0.33154 | 0.0 | 0.95 Comm | 0.09419 | 0.09419 | 0.09419 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25879 | 0.25879 | 0.25879 | 0.0 | 0.74 Other | | 0.04414 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825950 ave 825950 max 825950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825950 Ave neighs/atom = 206.488 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.540136012336, Press = -0.533963564706143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6485.9668 -6485.9668 -6659.6314 -6659.6314 335.96607 335.96607 180946.93 180946.93 212.28736 212.28736 13000 -6486.0281 -6486.0281 -6656.9467 -6656.9467 330.65346 330.65346 181330.8 181330.8 -91.197662 -91.197662 Loop time of 32.469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.019 hours/ns, 30.799 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.568 | 31.568 | 31.568 | 0.0 | 97.23 Neigh | 0.44455 | 0.44455 | 0.44455 | 0.0 | 1.37 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.35 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3171 | 0.3171 | 0.3171 | 0.0 | 0.98 Other | | 0.02587 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825736 ave 825736 max 825736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825736 Ave neighs/atom = 206.434 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.486367689215, Press = 3.68973377599024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6486.0281 -6486.0281 -6656.9467 -6656.9467 330.65346 330.65346 181330.8 181330.8 -91.197662 -91.197662 14000 -6491.2749 -6491.2749 -6660.5826 -6660.5826 327.53718 327.53718 181253.22 181253.22 -83.688726 -83.688726 Loop time of 37.4222 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.395 hours/ns, 26.722 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.48 | 36.48 | 36.48 | 0.0 | 97.48 Neigh | 0.45265 | 0.45265 | 0.45265 | 0.0 | 1.21 Comm | 0.087475 | 0.087475 | 0.087475 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37561 | 0.37561 | 0.37561 | 0.0 | 1.00 Other | | 0.02633 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824598 ave 824598 max 824598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824598 Ave neighs/atom = 206.149 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.3736787501, Press = -0.905190029501797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6491.2749 -6491.2749 -6660.5826 -6660.5826 327.53718 327.53718 181253.22 181253.22 -83.688726 -83.688726 15000 -6484.2069 -6484.2069 -6659.8722 -6659.8722 339.8365 339.8365 181061.89 181061.89 130.9478 130.9478 Loop time of 41.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.457 hours/ns, 24.245 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.167 | 40.167 | 40.167 | 0.0 | 97.38 Neigh | 0.59595 | 0.59595 | 0.59595 | 0.0 | 1.44 Comm | 0.089135 | 0.089135 | 0.089135 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.87 Other | | 0.03462 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825344 ave 825344 max 825344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825344 Ave neighs/atom = 206.336 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.419948501887, Press = 0.964133848898866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6484.2069 -6484.2069 -6659.8722 -6659.8722 339.8365 339.8365 181061.89 181061.89 130.9478 130.9478 16000 -6488.581 -6488.581 -6659.5542 -6659.5542 330.75929 330.75929 181369.55 181369.55 -155.50401 -155.50401 Loop time of 44.13 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.660 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.054 | 43.054 | 43.054 | 0.0 | 97.56 Neigh | 0.54417 | 0.54417 | 0.54417 | 0.0 | 1.23 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.36328 | 0.36328 | 0.36328 | 0.0 | 0.82 Other | | 0.06325 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825012 ave 825012 max 825012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825012 Ave neighs/atom = 206.253 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.603058606988, Press = 0.133786731982017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6488.581 -6488.581 -6659.5542 -6659.5542 330.75929 330.75929 181369.55 181369.55 -155.50401 -155.50401 17000 -6486.6587 -6486.6587 -6658.7087 -6658.7087 332.84247 332.84247 180914.34 180914.34 253.35034 253.35034 Loop time of 46.9938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.839 ns/day, 13.054 hours/ns, 21.279 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.87 | 45.87 | 45.87 | 0.0 | 97.61 Neigh | 0.53757 | 0.53757 | 0.53757 | 0.0 | 1.14 Comm | 0.18945 | 0.18945 | 0.18945 | 0.0 | 0.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.37063 | 0.37063 | 0.37063 | 0.0 | 0.79 Other | | 0.0263 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825470 ave 825470 max 825470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825470 Ave neighs/atom = 206.368 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.785856780622, Press = -0.0241786818900818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6486.6587 -6486.6587 -6658.7087 -6658.7087 332.84247 332.84247 180914.34 180914.34 253.35034 253.35034 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 Loop time of 39.7016 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.028 hours/ns, 25.188 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 97.26 Neigh | 0.61175 | 0.61175 | 0.61175 | 0.0 | 1.54 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.31067 | 0.31067 | 0.31067 | 0.0 | 0.78 Other | | 0.04452 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827824 ave 827824 max 827824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827824 Ave neighs/atom = 206.956 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.76671587128, Press = 2.10179989994639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6484.0614 -6484.0614 -6658.0915 -6658.0915 336.67302 336.67302 181523.73 181523.73 -245.04223 -245.04223 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 Loop time of 44.1633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.956 ns/day, 12.268 hours/ns, 22.643 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.01 | 43.01 | 43.01 | 0.0 | 97.39 Neigh | 0.59141 | 0.59141 | 0.59141 | 0.0 | 1.34 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.30 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.39797 | 0.39797 | 0.39797 | 0.0 | 0.90 Other | | 0.02927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824846 ave 824846 max 824846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824846 Ave neighs/atom = 206.212 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686679540702, Press = -1.42154096737571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6490.1605 -6490.1605 -6660.4947 -6660.4947 329.52312 329.52312 181287.21 181287.21 -107.78119 -107.78119 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 Loop time of 38.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.815 hours/ns, 25.686 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.916 | 37.916 | 37.916 | 0.0 | 97.39 Neigh | 0.48313 | 0.48313 | 0.48313 | 0.0 | 1.24 Comm | 0.1448 | 0.1448 | 0.1448 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 0.86 Other | | 0.0525 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826716 ave 826716 max 826716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826716 Ave neighs/atom = 206.679 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696304192934, Press = 1.10588066786146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6485.7476 -6485.7476 -6659.5038 -6659.5038 336.14326 336.14326 180952.79 180952.79 214.01743 214.01743 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 Loop time of 39.4814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.967 hours/ns, 25.328 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.482 | 38.482 | 38.482 | 0.0 | 97.47 Neigh | 0.49229 | 0.49229 | 0.49229 | 0.0 | 1.25 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.28 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.35544 | 0.35544 | 0.35544 | 0.0 | 0.90 Other | | 0.03928 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824768 ave 824768 max 824768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824768 Ave neighs/atom = 206.192 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666990161877, Press = 0.473986779319154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6487.5943 -6487.5943 -6662.8809 -6662.8809 339.10368 339.10368 181371.58 181371.58 -184.80955 -184.80955 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 Loop time of 36.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.262 hours/ns, 27.069 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.047 | 36.047 | 36.047 | 0.0 | 97.58 Neigh | 0.40819 | 0.40819 | 0.40819 | 0.0 | 1.10 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33392 | 0.33392 | 0.33392 | 0.0 | 0.90 Other | | 0.05239 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825178 ave 825178 max 825178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825178 Ave neighs/atom = 206.294 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.725577138089, Press = 0.217219398071183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6488.6783 -6488.6783 -6661.1148 -6661.1148 333.58999 333.58999 181056.88 181056.88 84.444112 84.444112 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 Loop time of 50.1772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.934 | 48.934 | 48.934 | 0.0 | 97.52 Neigh | 0.58385 | 0.58385 | 0.58385 | 0.0 | 1.16 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.47399 | 0.47399 | 0.47399 | 0.0 | 0.94 Other | | 0.04032 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826434 ave 826434 max 826434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826434 Ave neighs/atom = 206.608 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.670786733215, Press = 1.02094587980951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6488.5223 -6488.5223 -6661.5224 -6661.5224 334.68049 334.68049 181284.91 181284.91 -105.95917 -105.95917 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 Loop time of 38.087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.580 hours/ns, 26.256 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.077 | 37.077 | 37.077 | 0.0 | 97.35 Neigh | 0.53472 | 0.53472 | 0.53472 | 0.0 | 1.40 Comm | 0.099176 | 0.099176 | 0.099176 | 0.0 | 0.26 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31094 | 0.31094 | 0.31094 | 0.0 | 0.82 Other | | 0.06545 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823280 ave 823280 max 823280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823280 Ave neighs/atom = 205.82 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727034948105, Press = -0.790158503898223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6484.4567 -6484.4567 -6657.8578 -6657.8578 335.4562 335.4562 181396.42 181396.42 -150.48088 -150.48088 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 Loop time of 39.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 2.162 ns/day, 11.099 hours/ns, 25.028 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.08 | 39.08 | 39.08 | 0.0 | 97.81 Neigh | 0.44293 | 0.44293 | 0.44293 | 0.0 | 1.11 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30114 | 0.30114 | 0.30114 | 0.0 | 0.75 Other | | 0.02661 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826350 ave 826350 max 826350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826350 Ave neighs/atom = 206.588 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.686020662341, Press = 0.966609548333577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6487.7242 -6487.7242 -6660.9095 -6660.9095 335.0387 335.0387 180963.97 180963.97 181.05979 181.05979 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 Loop time of 39.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.77 | 38.77 | 38.77 | 0.0 | 97.41 Neigh | 0.51654 | 0.51654 | 0.51654 | 0.0 | 1.30 Comm | 0.093721 | 0.093721 | 0.093721 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37801 | 0.37801 | 0.37801 | 0.0 | 0.95 Other | | 0.04223 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824362 ave 824362 max 824362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824362 Ave neighs/atom = 206.09 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689184941566, Press = 0.0450963076875066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6490.2776 -6490.2776 -6660.7487 -6660.7487 329.78792 329.78792 181435.22 181435.22 -242.62912 -242.62912 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 Loop time of 34.9344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.473 ns/day, 9.704 hours/ns, 28.625 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.036 | 34.036 | 34.036 | 0.0 | 97.43 Neigh | 0.40984 | 0.40984 | 0.40984 | 0.0 | 1.17 Comm | 0.098612 | 0.098612 | 0.098612 | 0.0 | 0.28 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.3329 | 0.3329 | 0.3329 | 0.0 | 0.95 Other | | 0.05691 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824870 ave 824870 max 824870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824870 Ave neighs/atom = 206.218 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.616987077549, Press = 0.322913279391358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6484.9772 -6484.9772 -6661.6071 -6661.6071 341.70261 341.70261 181026.84 181026.84 129.87386 129.87386 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 Loop time of 37.54 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.428 hours/ns, 26.638 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.531 | 36.531 | 36.531 | 0.0 | 97.31 Neigh | 0.54836 | 0.54836 | 0.54836 | 0.0 | 1.46 Comm | 0.093126 | 0.093126 | 0.093126 | 0.0 | 0.25 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 0.91 Other | | 0.02643 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825662 ave 825662 max 825662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825662 Ave neighs/atom = 206.416 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644709875309, Press = 0.378008062558627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6493.8065 -6493.8065 -6663.3747 -6663.3747 328.04114 328.04114 181167.64 181167.64 -53.191414 -53.191414 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 Loop time of 33.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.612 ns/day, 9.188 hours/ns, 30.231 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.234 | 32.234 | 32.234 | 0.0 | 97.45 Neigh | 0.40165 | 0.40165 | 0.40165 | 0.0 | 1.21 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27966 | 0.27966 | 0.27966 | 0.0 | 0.85 Other | | 0.04437 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825438 ave 825438 max 825438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825438 Ave neighs/atom = 206.359 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63490276163, Press = 0.244148087098059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6488.057 -6488.057 -6659.5416 -6659.5416 331.74846 331.74846 181085.25 181085.25 91.065832 91.065832 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 Loop time of 33.8208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.395 hours/ns, 29.568 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.05 | 33.05 | 33.05 | 0.0 | 97.72 Neigh | 0.36237 | 0.36237 | 0.36237 | 0.0 | 1.07 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 0.78 Other | | 0.0392 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825896 ave 825896 max 825896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825896 Ave neighs/atom = 206.474 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637226814032, Press = 0.364788309875308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6492.6588 -6492.6588 -6661.9716 -6661.9716 327.54699 327.54699 181223.82 181223.82 -86.7551 -86.7551 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 Loop time of 30.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.788 ns/day, 8.609 hours/ns, 32.266 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 97.28 Neigh | 0.40246 | 0.40246 | 0.40246 | 0.0 | 1.30 Comm | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.39 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29491 | 0.29491 | 0.29491 | 0.0 | 0.95 Other | | 0.02586 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825878 ave 825878 max 825878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825878 Ave neighs/atom = 206.47 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.604616354279, Press = -0.00655855821972587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6486.8555 -6486.8555 -6655.7839 -6655.7839 326.80339 326.80339 181016.15 181016.15 178.96259 178.96259 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 Loop time of 30.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.567 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.915 | 29.915 | 29.915 | 0.0 | 97.42 Neigh | 0.3972 | 0.3972 | 0.3972 | 0.0 | 1.29 Comm | 0.074447 | 0.074447 | 0.074447 | 0.0 | 0.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.84 Other | | 0.06036 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 827162 ave 827162 max 827162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 827162 Ave neighs/atom = 206.791 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.644784272369, Press = 0.766418197790875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6490.0544 -6490.0544 -6663.3009 -6663.3009 335.15714 335.15714 181142.85 181142.85 -8.8439909 -8.8439909 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 Loop time of 30.773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.548 hours/ns, 32.496 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.998 | 29.998 | 29.998 | 0.0 | 97.48 Neigh | 0.37881 | 0.37881 | 0.37881 | 0.0 | 1.23 Comm | 0.074359 | 0.074359 | 0.074359 | 0.0 | 0.24 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29525 | 0.29525 | 0.29525 | 0.0 | 0.96 Other | | 0.02629 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824946 ave 824946 max 824946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824946 Ave neighs/atom = 206.237 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.665725811092, Press = -0.241950711574479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6482.8177 -6482.8177 -6655.1013 -6655.1013 333.29413 333.29413 181447.14 181447.14 -149.20338 -149.20338 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 Loop time of 30.2823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.023 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.5 | 29.5 | 29.5 | 0.0 | 97.42 Neigh | 0.37966 | 0.37966 | 0.37966 | 0.0 | 1.25 Comm | 0.086247 | 0.086247 | 0.086247 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29111 | 0.29111 | 0.29111 | 0.0 | 0.96 Other | | 0.02543 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826330 ave 826330 max 826330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826330 Ave neighs/atom = 206.583 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736656695408, Press = 0.456070416938102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6486.286 -6486.286 -6660.9876 -6660.9876 337.97197 337.97197 180926.89 180926.89 214.30556 214.30556 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 Loop time of 27.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.647 hours/ns, 36.326 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.904 | 26.904 | 26.904 | 0.0 | 97.73 Neigh | 0.2851 | 0.2851 | 0.2851 | 0.0 | 1.04 Comm | 0.075653 | 0.075653 | 0.075653 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23694 | 0.23694 | 0.23694 | 0.0 | 0.86 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825486 ave 825486 max 825486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825486 Ave neighs/atom = 206.371 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679942897293, Press = 0.235964354311088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6493.6779 -6493.6779 -6661.9144 -6661.9144 325.46488 325.46488 181266.34 181266.34 -125.78687 -125.78687 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 Loop time of 25.397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.402 ns/day, 7.055 hours/ns, 39.375 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 97.57 Neigh | 0.27511 | 0.27511 | 0.27511 | 0.0 | 1.08 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22435 | 0.22435 | 0.22435 | 0.0 | 0.88 Other | | 0.02547 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824208 ave 824208 max 824208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824208 Ave neighs/atom = 206.052 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.687650187049, Press = 0.104940043411145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6483.9151 -6483.9151 -6658.9022 -6658.9022 338.52446 338.52446 181100.24 181100.24 99.89507 99.89507 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 Loop time of 25.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.161 hours/ns, 38.792 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.139 | 25.139 | 25.139 | 0.0 | 97.52 Neigh | 0.30633 | 0.30633 | 0.30633 | 0.0 | 1.19 Comm | 0.074549 | 0.074549 | 0.074549 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 0.90 Other | | 0.02631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824748 ave 824748 max 824748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824748 Ave neighs/atom = 206.187 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75053259137, Press = 0.146466666100252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6488.8662 -6488.8662 -6660.9692 -6660.9692 332.94503 332.94503 181304.39 181304.39 -113.78737 -113.78737 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 Loop time of 23.5019 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.528 hours/ns, 42.550 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.926 | 22.926 | 22.926 | 0.0 | 97.55 Neigh | 0.26709 | 0.26709 | 0.26709 | 0.0 | 1.14 Comm | 0.068017 | 0.068017 | 0.068017 | 0.0 | 0.29 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21737 | 0.21737 | 0.21737 | 0.0 | 0.92 Other | | 0.02379 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824702 ave 824702 max 824702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824702 Ave neighs/atom = 206.175 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791677124443, Press = 0.0729205357166138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6483.7867 -6483.7867 -6659.6725 -6659.6725 340.26308 340.26308 181138.63 181138.63 79.446517 79.446517 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 Loop time of 23.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.619 hours/ns, 41.969 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 97.50 Neigh | 0.28641 | 0.28641 | 0.28641 | 0.0 | 1.20 Comm | 0.069449 | 0.069449 | 0.069449 | 0.0 | 0.29 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.21539 | 0.21539 | 0.21539 | 0.0 | 0.90 Other | | 0.02418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825774 ave 825774 max 825774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825774 Ave neighs/atom = 206.444 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80533559718, Press = 0.599530928693892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6486.4831 -6486.4831 -6659.499 -6659.499 334.71093 334.71093 181335.63 181335.63 -117.6207 -117.6207 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 Loop time of 26.1361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.261 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.494 | 25.494 | 25.494 | 0.0 | 97.54 Neigh | 0.30799 | 0.30799 | 0.30799 | 0.0 | 1.18 Comm | 0.077609 | 0.077609 | 0.077609 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23062 | 0.23062 | 0.23062 | 0.0 | 0.88 Other | | 0.02632 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 823554 ave 823554 max 823554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 823554 Ave neighs/atom = 205.888 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845653039031, Press = -0.328340184251181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6486.4906 -6486.4906 -6658.7616 -6658.7616 333.26996 333.26996 181257.18 181257.18 -41.26487 -41.26487 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 Loop time of 25.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 3.411 ns/day, 7.035 hours/ns, 39.483 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.681 | 24.681 | 24.681 | 0.0 | 97.45 Neigh | 0.31856 | 0.31856 | 0.31856 | 0.0 | 1.26 Comm | 0.073781 | 0.073781 | 0.073781 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22807 | 0.22807 | 0.22807 | 0.0 | 0.90 Other | | 0.02569 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825736 ave 825736 max 825736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825736 Ave neighs/atom = 206.434 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888768791136, Press = 0.53259689175927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6487.0572 -6487.0572 -6661.6981 -6661.6981 337.85471 337.85471 180857.52 180857.52 268.25412 268.25412 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 Loop time of 25.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.428 | 24.428 | 24.428 | 0.0 | 97.54 Neigh | 0.29104 | 0.29104 | 0.29104 | 0.0 | 1.16 Comm | 0.072841 | 0.072841 | 0.072841 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22654 | 0.22654 | 0.22654 | 0.0 | 0.90 Other | | 0.02555 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824786 ave 824786 max 824786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824786 Ave neighs/atom = 206.196 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.899303692631, Press = 0.0782669352440937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6487.5789 -6487.5789 -6658.4083 -6658.4083 330.48104 330.48104 181378.18 181378.18 -146.07118 -146.07118 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 Loop time of 25.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.351 ns/day, 7.161 hours/ns, 38.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.11 | 25.11 | 25.11 | 0.0 | 97.40 Neigh | 0.33848 | 0.33848 | 0.33848 | 0.0 | 1.31 Comm | 0.074207 | 0.074207 | 0.074207 | 0.0 | 0.29 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23268 | 0.23268 | 0.23268 | 0.0 | 0.90 Other | | 0.02616 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825634 ave 825634 max 825634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825634 Ave neighs/atom = 206.409 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.884013093392, Press = 0.102932407271806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6488.7138 -6488.7138 -6659.8597 -6659.8597 331.09326 331.09326 181010.51 181010.51 137.91516 137.91516 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 Loop time of 25.415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.400 ns/day, 7.060 hours/ns, 39.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.788 | 24.788 | 24.788 | 0.0 | 97.53 Neigh | 0.29301 | 0.29301 | 0.29301 | 0.0 | 1.15 Comm | 0.073538 | 0.073538 | 0.073538 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.92 Other | | 0.02669 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825996 ave 825996 max 825996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825996 Ave neighs/atom = 206.499 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920639914009, Press = 0.307743961844902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6483.2706 -6483.2706 -6655.826 -6655.826 333.82024 333.82024 181360.9 181360.9 -86.060044 -86.060044 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 Loop time of 25.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 97.43 Neigh | 0.32563 | 0.32563 | 0.32563 | 0.0 | 1.27 Comm | 0.073973 | 0.073973 | 0.073973 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 0.91 Other | | 0.02617 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825888 ave 825888 max 825888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825888 Ave neighs/atom = 206.472 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.900347904877, Press = 0.0896210732038069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6492.5672 -6492.5672 -6662.7945 -6662.7945 329.31618 329.31618 181094.7 181094.7 12.675665 12.675665 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 Loop time of 26.1303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.258 hours/ns, 38.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.443 | 25.443 | 25.443 | 0.0 | 97.37 Neigh | 0.35129 | 0.35129 | 0.35129 | 0.0 | 1.34 Comm | 0.074978 | 0.074978 | 0.074978 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.23454 | 0.23454 | 0.23454 | 0.0 | 0.90 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825526 ave 825526 max 825526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825526 Ave neighs/atom = 206.381 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873140817063, Press = 0.186173644880918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6486.6759 -6486.6759 -6660.6938 -6660.6938 336.64945 336.64945 181088.29 181088.29 76.500332 76.500332 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 Loop time of 25.3557 on 1 procs for 1000 steps with 4000 atoms Performance: 3.408 ns/day, 7.043 hours/ns, 39.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.731 | 24.731 | 24.731 | 0.0 | 97.54 Neigh | 0.29649 | 0.29649 | 0.29649 | 0.0 | 1.17 Comm | 0.073171 | 0.073171 | 0.073171 | 0.0 | 0.29 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.22922 | 0.22922 | 0.22922 | 0.0 | 0.90 Other | | 0.02591 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824850 ave 824850 max 824850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824850 Ave neighs/atom = 206.213 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872564514135, Press = 0.0993513054039326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6485.9 -6485.9 -6660.6651 -6660.6651 338.09502 338.09502 181314.45 181314.45 -118.27637 -118.27637 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 Loop time of 25.8082 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.162 | 25.162 | 25.162 | 0.0 | 97.50 Neigh | 0.31212 | 0.31212 | 0.31212 | 0.0 | 1.21 Comm | 0.074534 | 0.074534 | 0.074534 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23337 | 0.23337 | 0.23337 | 0.0 | 0.90 Other | | 0.02623 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824974 ave 824974 max 824974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824974 Ave neighs/atom = 206.244 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871220295032, Press = 0.000473600518305548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6488.5913 -6488.5913 -6659.8522 -6659.8522 331.31573 331.31573 180912.64 180912.64 223.05587 223.05587 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 Loop time of 25.5839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.107 hours/ns, 39.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.916 | 24.916 | 24.916 | 0.0 | 97.39 Neigh | 0.33693 | 0.33693 | 0.33693 | 0.0 | 1.32 Comm | 0.074267 | 0.074267 | 0.074267 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.90 Other | | 0.02608 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824866 ave 824866 max 824866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824866 Ave neighs/atom = 206.216 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852854157536, Press = 0.540748974118994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6488.0561 -6488.0561 -6656.3662 -6656.3662 325.60742 325.60742 181423.91 181423.91 -163.82131 -163.82131 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 Loop time of 25.329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.411 ns/day, 7.036 hours/ns, 39.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.643 | 24.643 | 24.643 | 0.0 | 97.29 Neigh | 0.35838 | 0.35838 | 0.35838 | 0.0 | 1.41 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22794 | 0.22794 | 0.22794 | 0.0 | 0.90 Other | | 0.02549 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824068 ave 824068 max 824068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824068 Ave neighs/atom = 206.017 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896721510593, Press = -0.15718430284342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6490.4458 -6490.4458 -6660.6651 -6660.6651 329.30087 329.30087 181167.22 181167.22 -2.018639 -2.018639 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 Loop time of 25.9552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.288 | 25.288 | 25.288 | 0.0 | 97.43 Neigh | 0.3277 | 0.3277 | 0.3277 | 0.0 | 1.26 Comm | 0.07526 | 0.07526 | 0.07526 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 0.92 Other | | 0.02649 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826158 ave 826158 max 826158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826158 Ave neighs/atom = 206.54 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920282148931, Press = 0.223709703784383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6491.6955 -6491.6955 -6663.504 -6663.504 332.37534 332.37534 181032.41 181032.41 70.311872 70.311872 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 Loop time of 24.8488 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.211 | 24.211 | 24.211 | 0.0 | 97.43 Neigh | 0.31332 | 0.31332 | 0.31332 | 0.0 | 1.26 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.29 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.22629 | 0.22629 | 0.22629 | 0.0 | 0.91 Other | | 0.02534 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824896 ave 824896 max 824896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824896 Ave neighs/atom = 206.224 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921343373252, Press = 0.0171586731692252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6487.5329 -6487.5329 -6659.8114 -6659.8114 333.28447 333.28447 181230.97 181230.97 -38.865894 -38.865894 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 Loop time of 25.2198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.651 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.608 | 24.608 | 24.608 | 0.0 | 97.57 Neigh | 0.28488 | 0.28488 | 0.28488 | 0.0 | 1.13 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 0.29 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.22811 | 0.22811 | 0.22811 | 0.0 | 0.90 Other | | 0.02549 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826074 ave 826074 max 826074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826074 Ave neighs/atom = 206.518 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937293174713, Press = 0.193841665781237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6486.5564 -6486.5564 -6658.6375 -6658.6375 332.9026 332.9026 181106.48 181106.48 86.514696 86.514696 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 Loop time of 26.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.282 ns/day, 7.312 hours/ns, 37.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.661 | 25.661 | 25.661 | 0.0 | 97.48 Neigh | 0.32616 | 0.32616 | 0.32616 | 0.0 | 1.24 Comm | 0.075382 | 0.075382 | 0.075382 | 0.0 | 0.29 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23523 | 0.23523 | 0.23523 | 0.0 | 0.89 Other | | 0.02671 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 825524 ave 825524 max 825524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 825524 Ave neighs/atom = 206.381 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929862118325, Press = 0.0352624119952928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6490.7395 -6490.7395 -6659.227 -6659.227 325.95047 325.95047 181424.77 181424.77 -221.36937 -221.36937 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 Loop time of 25.9544 on 1 procs for 1000 steps with 4000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.283 | 25.283 | 25.283 | 0.0 | 97.41 Neigh | 0.33717 | 0.33717 | 0.33717 | 0.0 | 1.30 Comm | 0.0748 | 0.0748 | 0.0748 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23274 | 0.23274 | 0.23274 | 0.0 | 0.90 Other | | 0.02654 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826050 ave 826050 max 826050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826050 Ave neighs/atom = 206.512 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931628527199, Press = 0.0185168251096169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6486.4472 -6486.4472 -6658.7332 -6658.7332 333.29908 333.29908 180807.52 180807.52 348.89914 348.89914 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 Loop time of 25.6543 on 1 procs for 1000 steps with 4000 atoms Performance: 3.368 ns/day, 7.126 hours/ns, 38.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.02 | 25.02 | 25.02 | 0.0 | 97.53 Neigh | 0.30259 | 0.30259 | 0.30259 | 0.0 | 1.18 Comm | 0.073669 | 0.073669 | 0.073669 | 0.0 | 0.29 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.2317 | 0.2317 | 0.2317 | 0.0 | 0.90 Other | | 0.02631 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 826384 ave 826384 max 826384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 826384 Ave neighs/atom = 206.596 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.966697655963, Press = 0.38508285641268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6480.2511 -6480.2511 -6655.3969 -6655.3969 338.8315 338.8315 181565.76 181565.76 -236.93059 -236.93059 57000 -6490.4337 -6490.4337 -6663.1266 -6663.1266 334.0862 334.0862 181183.26 181183.26 -45.212383 -45.212383 Loop time of 25.6749 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.132 hours/ns, 38.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.055 | 25.055 | 25.055 | 0.0 | 97.58 Neigh | 0.287 | 0.287 | 0.287 | 0.0 | 1.12 Comm | 0.074532 | 0.074532 | 0.074532 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23271 | 0.23271 | 0.23271 | 0.0 | 0.91 Other | | 0.02605 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 824816 ave 824816 max 824816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 824816 Ave neighs/atom = 206.204 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 181188.304391113 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0