# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.089999943971635*${_u_distance} variable latticeconst_converted equal 4.089999943971635*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08999994397163 Lattice spacing in x,y,z = 4.09 4.09 4.09 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00946593 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ag__MO_681640899874_000 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68417.9261882555 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*1*${_u_distance}) variable V0_metal equal 68417.9261882555/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68417.9261882555*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68417.9261882555 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11258.806 -11258.806 -11400 -11400 273.15 273.15 68417.926 68417.926 2204.2387 2204.2387 1000 -11100.473 -11100.473 -11244.517 -11244.517 278.66261 278.66261 69585.19 69585.19 -18.286579 -18.286579 Loop time of 15.2794 on 1 procs for 1000 steps with 4000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.448 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057613 | 0.057613 | 0.057613 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.44002 | 0.44002 | 0.44002 | 0.0 | 2.88 Other | | 0.04003 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11100.473 -11100.473 -11244.517 -11244.517 278.66261 278.66261 69585.19 69585.19 -18.286579 -18.286579 2000 -11118.18 -11118.18 -11258.272 -11258.272 271.01643 271.01643 69431.907 69431.907 802.04503 802.04503 Loop time of 21.0807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.099 ns/day, 5.856 hours/ns, 47.437 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11823 | 0.11823 | 0.11823 | 0.0 | 0.56 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.352 | 0.352 | 0.352 | 0.0 | 1.67 Other | | 0.06043 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365926 ave 365926 max 365926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365926 Ave neighs/atom = 91.4815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11118.18 -11118.18 -11258.272 -11258.272 271.01643 271.01643 69431.907 69431.907 802.04503 802.04503 3000 -11109.209 -11109.209 -11251.278 -11251.278 274.84211 274.84211 69599.414 69599.414 -879.85504 -879.85504 Loop time of 21.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.037 hours/ns, 46.015 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.196 | 21.196 | 21.196 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15808 | 0.15808 | 0.15808 | 0.0 | 0.73 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 1.55 Other | | 0.04147 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365334 ave 365334 max 365334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365334 Ave neighs/atom = 91.3335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11109.209 -11109.209 -11251.278 -11251.278 274.84211 274.84211 69599.414 69599.414 -879.85504 -879.85504 4000 -11114.753 -11114.753 -11255.998 -11255.998 273.24902 273.24902 69562.365 69562.365 -789.34372 -789.34372 Loop time of 20.6 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.722 hours/ns, 48.544 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.014 | 20.014 | 20.014 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098217 | 0.098217 | 0.098217 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.43777 | 0.43777 | 0.43777 | 0.0 | 2.13 Other | | 0.05027 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364626 ave 364626 max 364626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364626 Ave neighs/atom = 91.1565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11114.753 -11114.753 -11255.998 -11255.998 273.24902 273.24902 69562.365 69562.365 -789.34372 -789.34372 5000 -11109.314 -11109.314 -11253.721 -11253.721 279.36512 279.36512 69634.331 69634.331 -1595.3232 -1595.3232 Loop time of 21.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.732 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.323 | 21.323 | 21.323 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36577 | 0.36577 | 0.36577 | 0.0 | 1.67 Other | | 0.06053 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364142 ave 364142 max 364142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364142 Ave neighs/atom = 91.0355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.683348634831, Press = 466.52307962337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11109.314 -11109.314 -11253.721 -11253.721 279.36512 279.36512 69634.331 69634.331 -1595.3232 -1595.3232 6000 -11115.154 -11115.154 -11256.189 -11256.189 272.83994 272.83994 69551.065 69551.065 -671.0757 -671.0757 Loop time of 20.9892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.116 ns/day, 5.830 hours/ns, 47.644 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.517 | 20.517 | 20.517 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058052 | 0.058052 | 0.058052 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36372 | 0.36372 | 0.36372 | 0.0 | 1.73 Other | | 0.05031 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363752 ave 363752 max 363752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363752 Ave neighs/atom = 90.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.556524521932, Press = 37.1441019013474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11115.154 -11115.154 -11256.189 -11256.189 272.83994 272.83994 69551.065 69551.065 -671.0757 -671.0757 7000 -11110.062 -11110.062 -11252.259 -11252.259 275.08914 275.08914 69544.059 69544.059 -173.55322 -173.55322 Loop time of 21.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.244 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.508 | 20.508 | 20.508 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44035 | 0.44035 | 0.44035 | 0.0 | 2.08 Other | | 0.07996 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364182 ave 364182 max 364182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364182 Ave neighs/atom = 91.0455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.187174938926, Press = 21.007226924976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11110.062 -11110.062 -11252.259 -11252.259 275.08914 275.08914 69544.059 69544.059 -173.55322 -173.55322 8000 -11115.981 -11115.981 -11256.773 -11256.773 272.37248 272.37248 69512.292 69512.292 -188.92905 -188.92905 Loop time of 22.0231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.118 hours/ns, 45.407 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.603 | 21.603 | 21.603 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078027 | 0.078027 | 0.078027 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30154 | 0.30154 | 0.30154 | 0.0 | 1.37 Other | | 0.04013 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364888 ave 364888 max 364888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364888 Ave neighs/atom = 91.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.262828705902, Press = 16.4975700443024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11115.981 -11115.981 -11256.773 -11256.773 272.37248 272.37248 69512.292 69512.292 -188.92905 -188.92905 9000 -11118.378 -11118.378 -11256.087 -11256.087 266.40631 266.40631 69510.356 69510.356 -141.82851 -141.82851 Loop time of 22.469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.845 ns/day, 6.241 hours/ns, 44.506 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.869 | 21.869 | 21.869 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078029 | 0.078029 | 0.078029 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48175 | 0.48175 | 0.48175 | 0.0 | 2.14 Other | | 0.04019 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364492 ave 364492 max 364492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364492 Ave neighs/atom = 91.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.116628633421, Press = 10.6585862502857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11118.378 -11118.378 -11256.087 -11256.087 266.40631 266.40631 69510.356 69510.356 -141.82851 -141.82851 10000 -11114.834 -11114.834 -11255.596 -11255.596 272.3142 272.3142 69464.11 69464.11 618.6204 618.6204 Loop time of 22.5388 on 1 procs for 1000 steps with 4000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.368 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.939 | 21.939 | 21.939 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 0.61 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.42156 | 0.42156 | 0.42156 | 0.0 | 1.87 Other | | 0.04007 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364496 ave 364496 max 364496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364496 Ave neighs/atom = 91.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.145926055651, Press = 13.3580093978796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11114.834 -11114.834 -11255.596 -11255.596 272.3142 272.3142 69464.11 69464.11 618.6204 618.6204 11000 -11110.136 -11110.136 -11253.891 -11253.891 278.10315 278.10315 69447.483 69447.483 1078.2493 1078.2493 Loop time of 22.0414 on 1 procs for 1000 steps with 4000 atoms Performance: 3.920 ns/day, 6.123 hours/ns, 45.369 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.422 | 21.422 | 21.422 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077456 | 0.077456 | 0.077456 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46127 | 0.46127 | 0.46127 | 0.0 | 2.09 Other | | 0.08015 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365004 ave 365004 max 365004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365004 Ave neighs/atom = 91.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.974883978579, Press = 8.32998953904483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11110.136 -11110.136 -11253.891 -11253.891 278.10315 278.10315 69447.483 69447.483 1078.2493 1078.2493 12000 -11114.185 -11114.185 -11256.317 -11256.317 274.9641 274.9641 69470.057 69470.057 499.40672 499.40672 Loop time of 21.6505 on 1 procs for 1000 steps with 4000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.062 | 21.062 | 21.062 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077879 | 0.077879 | 0.077879 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47037 | 0.47037 | 0.47037 | 0.0 | 2.17 Other | | 0.04006 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365422 ave 365422 max 365422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365422 Ave neighs/atom = 91.3555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.698815761769, Press = 4.36335027680478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11114.185 -11114.185 -11256.317 -11256.317 274.9641 274.9641 69470.057 69470.057 499.40672 499.40672 13000 -11108.439 -11108.439 -11248.582 -11248.582 271.11773 271.11773 69415.226 69415.226 2022.1676 2022.1676 Loop time of 21.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 3.969 ns/day, 6.046 hours/ns, 45.942 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.074 | 21.074 | 21.074 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.51368 | 0.51368 | 0.51368 | 0.0 | 2.36 Other | | 0.1006 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365304 ave 365304 max 365304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365304 Ave neighs/atom = 91.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.642933721238, Press = 3.93000384284663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11108.439 -11108.439 -11248.582 -11248.582 271.11773 271.11773 69415.226 69415.226 2022.1676 2022.1676 14000 -11113.659 -11113.659 -11255.51 -11255.51 274.4191 274.4191 69515.885 69515.885 -79.649686 -79.649686 Loop time of 22.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.812 ns/day, 6.296 hours/ns, 44.118 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.52 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34102 | 0.34102 | 0.34102 | 0.0 | 1.50 Other | | 0.06046 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366568 ave 366568 max 366568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366568 Ave neighs/atom = 91.642 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.902742715377, Press = 2.52247631814361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11113.659 -11113.659 -11255.51 -11255.51 274.4191 274.4191 69515.885 69515.885 -79.649686 -79.649686 15000 -11116.037 -11116.037 -11255.217 -11255.217 269.25394 269.25394 69507.215 69507.215 50.927298 50.927298 Loop time of 23.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.355 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.262 | 22.262 | 22.262 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22781 | 0.22781 | 0.22781 | 0.0 | 0.99 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55524 | 0.55524 | 0.55524 | 0.0 | 2.41 Other | | 0.02007 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364596 ave 364596 max 364596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364596 Ave neighs/atom = 91.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870875020816, Press = 6.10023043174896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11116.037 -11116.037 -11255.217 -11255.217 269.25394 269.25394 69507.215 69507.215 50.927298 50.927298 16000 -11110.236 -11110.236 -11255.355 -11255.355 280.74236 280.74236 69499.027 69499.027 230.63526 230.63526 Loop time of 21.3184 on 1 procs for 1000 steps with 4000 atoms Performance: 4.053 ns/day, 5.922 hours/ns, 46.908 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.63 | 20.63 | 20.63 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47988 | 0.47988 | 0.47988 | 0.0 | 2.25 Other | | 0.08048 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364394 ave 364394 max 364394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364394 Ave neighs/atom = 91.0985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.807356848323, Press = 1.79959609600626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11110.236 -11110.236 -11255.355 -11255.355 280.74236 280.74236 69499.027 69499.027 230.63526 230.63526 17000 -11112.729 -11112.729 -11255.439 -11255.439 276.08271 276.08271 69541.312 69541.312 -444.49415 -444.49415 Loop time of 21.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.053 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.06 | 21.06 | 21.06 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05738 | 0.05738 | 0.05738 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49677 | 0.49677 | 0.49677 | 0.0 | 2.29 Other | | 0.1002 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364612 ave 364612 max 364612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364612 Ave neighs/atom = 91.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803285321525, Press = 1.82913589788806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11112.729 -11112.729 -11255.439 -11255.439 276.08271 276.08271 69541.312 69541.312 -444.49415 -444.49415 18000 -11115.707 -11115.707 -11253.875 -11253.875 267.29595 267.29595 69555.487 69555.487 -574.21527 -574.21527 Loop time of 21.0204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.839 hours/ns, 47.573 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.454 | 20.454 | 20.454 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1179 | 0.1179 | 0.1179 | 0.0 | 0.56 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.428 | 0.428 | 0.428 | 0.0 | 2.04 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364498 ave 364498 max 364498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364498 Ave neighs/atom = 91.1245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.837015509914, Press = 2.35301868188837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11115.707 -11115.707 -11253.875 -11253.875 267.29595 267.29595 69555.487 69555.487 -574.21527 -574.21527 19000 -11112.594 -11112.594 -11254.217 -11254.217 273.97948 273.97948 69615.871 69615.871 -1456.4653 -1456.4653 Loop time of 19.6234 on 1 procs for 1000 steps with 4000 atoms Performance: 4.403 ns/day, 5.451 hours/ns, 50.960 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.979 | 18.979 | 18.979 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077553 | 0.077553 | 0.077553 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46362 | 0.46362 | 0.46362 | 0.0 | 2.36 Other | | 0.103 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364216 ave 364216 max 364216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364216 Ave neighs/atom = 91.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81441120777, Press = 2.11142050645527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11112.594 -11112.594 -11254.217 -11254.217 273.97948 273.97948 69615.871 69615.871 -1456.4653 -1456.4653 20000 -11114.728 -11114.728 -11254.039 -11254.039 269.5077 269.5077 69441.807 69441.807 1082.1772 1082.1772 Loop time of 21.4378 on 1 procs for 1000 steps with 4000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.647 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.858 | 20.858 | 20.858 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077641 | 0.077641 | 0.077641 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46179 | 0.46179 | 0.46179 | 0.0 | 2.15 Other | | 0.04008 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364058 ave 364058 max 364058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364058 Ave neighs/atom = 91.0145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.716672643423, Press = 2.98471208640658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11114.728 -11114.728 -11254.039 -11254.039 269.5077 269.5077 69441.807 69441.807 1082.1772 1082.1772 21000 -11115.36 -11115.36 -11255.614 -11255.614 271.32993 271.32993 69416.546 69416.546 1316.2629 1316.2629 Loop time of 22.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.155 hours/ns, 45.133 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.638 | 21.638 | 21.638 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097456 | 0.097456 | 0.097456 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40129 | 0.40129 | 0.40129 | 0.0 | 1.81 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365466 ave 365466 max 365466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365466 Ave neighs/atom = 91.3665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.777773607524, Press = 1.55548991363816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11115.36 -11115.36 -11255.614 -11255.614 271.32993 271.32993 69416.546 69416.546 1316.2629 1316.2629 22000 -11113.215 -11113.215 -11252.69 -11252.69 269.82221 269.82221 69494.613 69494.613 436.10251 436.10251 Loop time of 20.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 4.116 ns/day, 5.830 hours/ns, 47.643 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.381 | 20.381 | 20.381 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097504 | 0.097504 | 0.097504 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4705 | 0.4705 | 0.4705 | 0.0 | 2.24 Other | | 0.04014 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365802 ave 365802 max 365802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365802 Ave neighs/atom = 91.4505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801692005509, Press = 0.327232547347902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11113.215 -11113.215 -11252.69 -11252.69 269.82221 269.82221 69494.613 69494.613 436.10251 436.10251 23000 -11113.905 -11113.905 -11253.812 -11253.812 270.66047 270.66047 69518.555 69518.555 21.723992 21.723992 Loop time of 20.8103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.152 ns/day, 5.781 hours/ns, 48.053 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.271 | 20.271 | 20.271 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097824 | 0.097824 | 0.097824 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40158 | 0.40158 | 0.40158 | 0.0 | 1.93 Other | | 0.04018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365490 ave 365490 max 365490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365490 Ave neighs/atom = 91.3725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.77496759908, Press = 1.86222066575463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11113.905 -11113.905 -11253.812 -11253.812 270.66047 270.66047 69518.555 69518.555 21.723992 21.723992 24000 -11113.911 -11113.911 -11254.206 -11254.206 271.40949 271.40949 69523.486 69523.486 -116.55927 -116.55927 Loop time of 20.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.714 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057947 | 0.057947 | 0.057947 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42174 | 0.42174 | 0.42174 | 0.0 | 2.01 Other | | 0.06045 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364522 ave 364522 max 364522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364522 Ave neighs/atom = 91.1305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.707879493885, Press = 0.873547330427411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11113.911 -11113.911 -11254.206 -11254.206 271.40949 271.40949 69523.486 69523.486 -116.55927 -116.55927 25000 -11111.833 -11111.833 -11251.932 -11251.932 271.03144 271.03144 69545.439 69545.439 -202.51265 -202.51265 Loop time of 19.8977 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.257 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.453 | 19.453 | 19.453 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097104 | 0.097104 | 0.097104 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32757 | 0.32757 | 0.32757 | 0.0 | 1.65 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364660 ave 364660 max 364660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364660 Ave neighs/atom = 91.165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.705754478767, Press = 0.0993921499815271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11111.833 -11111.833 -11251.932 -11251.932 271.03144 271.03144 69545.439 69545.439 -202.51265 -202.51265 26000 -11111.793 -11111.793 -11253.135 -11253.135 273.43599 273.43599 69573.593 69573.593 -708.60507 -708.60507 Loop time of 19.4816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.435 ns/day, 5.412 hours/ns, 51.331 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.961 | 18.961 | 18.961 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3828 | 0.3828 | 0.3828 | 0.0 | 1.96 Other | | 0.1002 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364410 ave 364410 max 364410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364410 Ave neighs/atom = 91.1025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.714854812364, Press = 2.50620459833153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11111.793 -11111.793 -11253.135 -11253.135 273.43599 273.43599 69573.593 69573.593 -708.60507 -708.60507 27000 -11112.167 -11112.167 -11253.775 -11253.775 273.949 273.949 69445.285 69445.285 1085.2055 1085.2055 Loop time of 20.3575 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.122 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.818 | 19.818 | 19.818 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097444 | 0.097444 | 0.097444 | 0.0 | 0.48 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.38135 | 0.38135 | 0.38135 | 0.0 | 1.87 Other | | 0.0602 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363790 ave 363790 max 363790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363790 Ave neighs/atom = 90.9475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680407185207, Press = 2.91503611926569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11112.167 -11112.167 -11253.775 -11253.775 273.949 273.949 69445.285 69445.285 1085.2055 1085.2055 28000 -11113.583 -11113.583 -11253.66 -11253.66 270.98711 270.98711 69406.753 69406.753 1638.7112 1638.7112 Loop time of 19.8167 on 1 procs for 1000 steps with 4000 atoms Performance: 4.360 ns/day, 5.505 hours/ns, 50.463 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.127 | 19.127 | 19.127 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47114 | 0.47114 | 0.47114 | 0.0 | 2.38 Other | | 0.1005 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365746 ave 365746 max 365746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365746 Ave neighs/atom = 91.4365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.705254661015, Press = 1.2211094574034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11113.583 -11113.583 -11253.66 -11253.66 270.98711 270.98711 69406.753 69406.753 1638.7112 1638.7112 29000 -11109.209 -11109.209 -11252.748 -11252.748 277.68575 277.68575 69526.943 69526.943 23.835908 23.835908 Loop time of 19.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.405 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.21 | 19.21 | 19.21 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077526 | 0.077526 | 0.077526 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51188 | 0.51188 | 0.51188 | 0.0 | 2.58 Other | | 0.04004 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366126 ave 366126 max 366126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366126 Ave neighs/atom = 91.5315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.730821756964, Press = 0.252639997604478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11109.209 -11109.209 -11252.748 -11252.748 277.68575 277.68575 69526.943 69526.943 23.835908 23.835908 30000 -11109.525 -11109.525 -11252.464 -11252.464 276.52575 276.52575 69572.145 69572.145 -586.91072 -586.91072 Loop time of 20.9712 on 1 procs for 1000 steps with 4000 atoms Performance: 4.120 ns/day, 5.825 hours/ns, 47.684 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.37 | 20.37 | 20.37 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057429 | 0.057429 | 0.057429 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48374 | 0.48374 | 0.48374 | 0.0 | 2.31 Other | | 0.06028 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364640 ave 364640 max 364640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364640 Ave neighs/atom = 91.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803154284576, Press = 0.607735052883674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11109.525 -11109.525 -11252.464 -11252.464 276.52575 276.52575 69572.145 69572.145 -586.91072 -586.91072 31000 -11114.282 -11114.282 -11255.699 -11255.699 273.58088 273.58088 69524.934 69524.934 -239.01239 -239.01239 Loop time of 20.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.682 hours/ns, 48.885 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.938 | 19.938 | 19.938 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05739 | 0.05739 | 0.05739 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4208 | 0.4208 | 0.4208 | 0.0 | 2.06 Other | | 0.04024 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364506 ave 364506 max 364506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364506 Ave neighs/atom = 91.1265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841766158548, Press = 1.25211234607488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11114.282 -11114.282 -11255.699 -11255.699 273.58088 273.58088 69524.934 69524.934 -239.01239 -239.01239 32000 -11108.598 -11108.598 -11254.121 -11254.121 281.52316 281.52316 69476.857 69476.857 640.40063 640.40063 Loop time of 20.05 on 1 procs for 1000 steps with 4000 atoms Performance: 4.309 ns/day, 5.569 hours/ns, 49.875 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.43 | 19.43 | 19.43 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14779 | 0.14779 | 0.14779 | 0.0 | 0.74 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43231 | 0.43231 | 0.43231 | 0.0 | 2.16 Other | | 0.04016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364108 ave 364108 max 364108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364108 Ave neighs/atom = 91.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.915998938377, Press = 1.24503353860165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11108.598 -11108.598 -11254.121 -11254.121 281.52316 281.52316 69476.857 69476.857 640.40063 640.40063 33000 -11115.304 -11115.304 -11254.775 -11254.775 269.8169 269.8169 69444.136 69444.136 981.9572 981.9572 Loop time of 20.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.534 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07774 | 0.07774 | 0.07774 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4416 | 0.4416 | 0.4416 | 0.0 | 2.19 Other | | 0.06015 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364820 ave 364820 max 364820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364820 Ave neighs/atom = 91.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94533893947, Press = 0.423548700610946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11115.304 -11115.304 -11254.775 -11254.775 269.8169 269.8169 69444.136 69444.136 981.9572 981.9572 34000 -11112.841 -11112.841 -11253.785 -11253.785 272.66425 272.66425 69571.689 69571.689 -748.56068 -748.56068 Loop time of 20.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.966 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.724 | 19.724 | 19.724 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037872 | 0.037872 | 0.037872 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.56079 | 0.56079 | 0.56079 | 0.0 | 2.75 Other | | 0.09999 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365346 ave 365346 max 365346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365346 Ave neighs/atom = 91.3365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96817097009, Press = 1.10790589528416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11112.841 -11112.841 -11253.785 -11253.785 272.66425 272.66425 69571.689 69571.689 -748.56068 -748.56068 35000 -11109.559 -11109.559 -11250.864 -11250.864 273.36374 273.36374 69649.754 69649.754 -1567.3242 -1567.3242 Loop time of 19.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.151 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.334 | 19.334 | 19.334 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42455 | 0.42455 | 0.42455 | 0.0 | 2.13 Other | | 0.06056 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364098 ave 364098 max 364098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364098 Ave neighs/atom = 91.0245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.972729655326, Press = 0.661195304146001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11109.559 -11109.559 -11250.864 -11250.864 273.36374 273.36374 69649.754 69649.754 -1567.3242 -1567.3242 36000 -11115.81 -11115.81 -11256.582 -11256.582 272.33168 272.33168 69487.236 69487.236 218.03928 218.03928 Loop time of 20.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.271 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.52 | 19.52 | 19.52 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1384 | 0.1384 | 0.1384 | 0.0 | 0.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55704 | 0.55704 | 0.55704 | 0.0 | 2.74 Other | | 0.08071 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363664 ave 363664 max 363664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363664 Ave neighs/atom = 90.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984725602128, Press = 1.50151044222962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11115.81 -11115.81 -11256.582 -11256.582 272.33168 272.33168 69487.236 69487.236 218.03928 218.03928 37000 -11111.819 -11111.819 -11253.557 -11253.557 274.20198 274.20198 69519.002 69519.002 44.15771 44.15771 Loop time of 21.3258 on 1 procs for 1000 steps with 4000 atoms Performance: 4.051 ns/day, 5.924 hours/ns, 46.891 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.847 | 20.847 | 20.847 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077542 | 0.077542 | 0.077542 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34093 | 0.34093 | 0.34093 | 0.0 | 1.60 Other | | 0.06 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364432 ave 364432 max 364432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364432 Ave neighs/atom = 91.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964400559906, Press = 0.450066204554203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11111.819 -11111.819 -11253.557 -11253.557 274.20198 274.20198 69519.002 69519.002 44.15771 44.15771 38000 -11114.9 -11114.9 -11251.938 -11251.938 265.10902 265.10902 69588.814 69588.814 -875.55713 -875.55713 Loop time of 20.4539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.224 ns/day, 5.682 hours/ns, 48.890 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.884 | 19.884 | 19.884 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37173 | 0.37173 | 0.37173 | 0.0 | 1.82 Other | | 0.08045 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364706 ave 364706 max 364706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364706 Ave neighs/atom = 91.1765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928522878141, Press = 1.28784333964866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11114.9 -11114.9 -11251.938 -11251.938 265.10902 265.10902 69588.814 69588.814 -875.55713 -875.55713 39000 -11109.465 -11109.465 -11253.262 -11253.262 278.18484 278.18484 69611.798 69611.798 -1184.1737 -1184.1737 Loop time of 20.0974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.758 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057814 | 0.057814 | 0.057814 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46238 | 0.46238 | 0.46238 | 0.0 | 2.30 Other | | 0.08043 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364100 ave 364100 max 364100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364100 Ave neighs/atom = 91.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936399245872, Press = 1.34631442800048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11109.465 -11109.465 -11253.262 -11253.262 278.18484 278.18484 69611.798 69611.798 -1184.1737 -1184.1737 40000 -11112.373 -11112.373 -11254.617 -11254.617 275.18078 275.18078 69531.424 69531.424 -187.66328 -187.66328 Loop time of 20.9009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.806 hours/ns, 47.845 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.429 | 20.429 | 20.429 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098745 | 0.098745 | 0.098745 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31242 | 0.31242 | 0.31242 | 0.0 | 1.49 Other | | 0.06044 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363282 ave 363282 max 363282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363282 Ave neighs/atom = 90.8205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968167992027, Press = 1.39897946105726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11112.373 -11112.373 -11254.617 -11254.617 275.18078 275.18078 69531.424 69531.424 -187.66328 -187.66328 41000 -11114.194 -11114.194 -11254.833 -11254.833 272.0771 272.0771 69461.938 69461.938 733.41412 733.41412 Loop time of 20.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.108 | 20.108 | 20.108 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.56 Other | | 0.04028 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364036 ave 364036 max 364036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364036 Ave neighs/atom = 91.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.987210588, Press = 0.868457106452397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11114.194 -11114.194 -11254.833 -11254.833 272.0771 272.0771 69461.938 69461.938 733.41412 733.41412 42000 -11112.939 -11112.939 -11254.598 -11254.598 274.04924 274.04924 69554.109 69554.109 -535.87647 -535.87647 Loop time of 20.489 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.807 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.894 | 19.894 | 19.894 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38695 | 0.38695 | 0.38695 | 0.0 | 1.89 Other | | 0.07044 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365430 ave 365430 max 365430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365430 Ave neighs/atom = 91.3575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.024026721351, Press = -0.475740215705635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11112.939 -11112.939 -11254.598 -11254.598 274.04924 274.04924 69554.109 69554.109 -535.87647 -535.87647 43000 -11112.193 -11112.193 -11253.371 -11253.371 273.1179 273.1179 69547.789 69547.789 -322.8344 -322.8344 Loop time of 20.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 4.244 ns/day, 5.655 hours/ns, 49.117 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.862 | 19.862 | 19.862 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057482 | 0.057482 | 0.057482 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42055 | 0.42055 | 0.42055 | 0.0 | 2.07 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364272 ave 364272 max 364272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364272 Ave neighs/atom = 91.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.98759729547, Press = 0.873236968338957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11112.193 -11112.193 -11253.371 -11253.371 273.1179 273.1179 69547.789 69547.789 -322.8344 -322.8344 44000 -11111.873 -11111.873 -11254.012 -11254.012 274.97706 274.97706 69523.073 69523.073 -54.496603 -54.496603 Loop time of 20.1561 on 1 procs for 1000 steps with 4000 atoms Performance: 4.287 ns/day, 5.599 hours/ns, 49.613 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.597 | 19.597 | 19.597 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36174 | 0.36174 | 0.36174 | 0.0 | 1.79 Other | | 0.08018 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364092 ave 364092 max 364092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364092 Ave neighs/atom = 91.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991289754463, Press = 0.912001741841921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11111.873 -11111.873 -11254.012 -11254.012 274.97706 274.97706 69523.073 69523.073 -54.496603 -54.496603 45000 -11113.775 -11113.775 -11254.692 -11254.692 272.61284 272.61284 69585.426 69585.426 -1022.7618 -1022.7618 Loop time of 20.0437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.568 hours/ns, 49.891 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057406 | 0.057406 | 0.057406 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 1.48 Other | | 0.0603 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364772 ave 364772 max 364772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364772 Ave neighs/atom = 91.193 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.948889192072, Press = 0.462194231521158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11113.775 -11113.775 -11254.692 -11254.692 272.61284 272.61284 69585.426 69585.426 -1022.7618 -1022.7618 46000 -11114.479 -11114.479 -11254.849 -11254.849 271.55682 271.55682 69556.565 69556.565 -639.6895 -639.6895 Loop time of 20.1819 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.665 | 19.665 | 19.665 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13721 | 0.13721 | 0.13721 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33989 | 0.33989 | 0.33989 | 0.0 | 1.68 Other | | 0.03957 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364168 ave 364168 max 364168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364168 Ave neighs/atom = 91.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.95129353352, Press = 1.27046849707857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11114.479 -11114.479 -11254.849 -11254.849 271.55682 271.55682 69556.565 69556.565 -639.6895 -639.6895 47000 -11112.672 -11112.672 -11254.071 -11254.071 273.54642 273.54642 69503.869 69503.869 216.71822 216.71822 Loop time of 19.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.136 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077366 | 0.077366 | 0.077366 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34021 | 0.34021 | 0.34021 | 0.0 | 1.71 Other | | 0.03127 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364254 ave 364254 max 364254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364254 Ave neighs/atom = 91.0635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923748227512, Press = 0.41102536085182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11112.672 -11112.672 -11254.071 -11254.071 273.54642 273.54642 69503.869 69503.869 216.71822 216.71822 48000 -11112.923 -11112.923 -11252.851 -11252.851 270.69977 270.69977 69475.16 69475.16 687.33839 687.33839 Loop time of 20.0383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.905 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.487 | 19.487 | 19.487 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3633 | 0.3633 | 0.3633 | 0.0 | 1.81 Other | | 0.05972 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365024 ave 365024 max 365024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365024 Ave neighs/atom = 91.256 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928209831056, Press = 0.166907168315997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11112.923 -11112.923 -11252.851 -11252.851 270.69977 270.69977 69475.16 69475.16 687.33839 687.33839 49000 -11111.475 -11111.475 -11252.987 -11252.987 273.7637 273.7637 69536.756 69536.756 -166.66781 -166.66781 Loop time of 19.503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.430 ns/day, 5.417 hours/ns, 51.274 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.974 | 18.974 | 18.974 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39107 | 0.39107 | 0.39107 | 0.0 | 2.01 Other | | 0.1003 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365326 ave 365326 max 365326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365326 Ave neighs/atom = 91.3315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903222290267, Press = -0.281173957085224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11111.475 -11111.475 -11252.987 -11252.987 273.7637 273.7637 69536.756 69536.756 -166.66781 -166.66781 50000 -11113.094 -11113.094 -11252.701 -11252.701 270.07984 270.07984 69494.366 69494.366 487.40255 487.40255 Loop time of 19.5074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.429 ns/day, 5.419 hours/ns, 51.263 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.003 | 19.003 | 19.003 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064747 | 0.064747 | 0.064747 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41861 | 0.41861 | 0.41861 | 0.0 | 2.15 Other | | 0.02062 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364706 ave 364706 max 364706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364706 Ave neighs/atom = 91.1765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936128776089, Press = 0.883847467115485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11113.094 -11113.094 -11252.701 -11252.701 270.07984 270.07984 69494.366 69494.366 487.40255 487.40255 51000 -11117.167 -11117.167 -11256.039 -11256.039 268.65835 268.65835 69522.479 69522.479 -278.42629 -278.42629 Loop time of 21.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.150 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.675 | 20.675 | 20.675 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097624 | 0.097624 | 0.097624 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36166 | 0.36166 | 0.36166 | 0.0 | 1.71 Other | | 0.07454 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365264 ave 365264 max 365264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365264 Ave neighs/atom = 91.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934584198282, Press = 1.24531021247485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11117.167 -11117.167 -11256.039 -11256.039 268.65835 268.65835 69522.479 69522.479 -278.42629 -278.42629 52000 -11113.195 -11113.195 -11254.396 -11254.396 273.16191 273.16191 69491.696 69491.696 378.23578 378.23578 Loop time of 19.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.350 ns/day, 5.518 hours/ns, 50.344 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.258 | 19.258 | 19.258 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077955 | 0.077955 | 0.077955 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48723 | 0.48723 | 0.48723 | 0.0 | 2.45 Other | | 0.04031 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364430 ave 364430 max 364430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364430 Ave neighs/atom = 91.1075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925817199309, Press = 0.762773205825783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11113.195 -11113.195 -11254.396 -11254.396 273.16191 273.16191 69491.696 69491.696 378.23578 378.23578 53000 -11112.672 -11112.672 -11251.58 -11251.58 268.72756 268.72756 69457.425 69457.425 1108.6644 1108.6644 Loop time of 19.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 4.424 ns/day, 5.424 hours/ns, 51.209 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077888 | 0.077888 | 0.077888 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40495 | 0.40495 | 0.40495 | 0.0 | 2.07 Other | | 0.04041 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364490 ave 364490 max 364490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364490 Ave neighs/atom = 91.1225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933928437175, Press = 0.884167425500817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11112.672 -11112.672 -11251.58 -11251.58 268.72756 268.72756 69457.425 69457.425 1108.6644 1108.6644 54000 -11112.824 -11112.824 -11254.797 -11254.797 274.65533 274.65533 69445.268 69445.268 1025.613 1025.613 Loop time of 19.4172 on 1 procs for 1000 steps with 4000 atoms Performance: 4.450 ns/day, 5.394 hours/ns, 51.501 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.928 | 18.928 | 18.928 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077834 | 0.077834 | 0.077834 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39143 | 0.39143 | 0.39143 | 0.0 | 2.02 Other | | 0.02025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365668 ave 365668 max 365668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365668 Ave neighs/atom = 91.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936880166053, Press = -0.278584458684796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11112.824 -11112.824 -11254.797 -11254.797 274.65533 274.65533 69445.268 69445.268 1025.613 1025.613 55000 -11115.201 -11115.201 -11253.479 -11253.479 267.50783 267.50783 69579.404 69579.404 -854.15406 -854.15406 Loop time of 18.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.929 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.447 | 18.447 | 18.447 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065713 | 0.065713 | 0.065713 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36053 | 0.36053 | 0.36053 | 0.0 | 1.91 Other | | 0.02027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364904 ave 364904 max 364904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364904 Ave neighs/atom = 91.226 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957607162957, Press = 0.390068863989302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11115.201 -11115.201 -11253.479 -11253.479 267.50783 267.50783 69579.404 69579.404 -854.15406 -854.15406 56000 -11111.048 -11111.048 -11251.99 -11251.99 272.66249 272.66249 69480.994 69480.994 699.67135 699.67135 Loop time of 18.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.615 ns/day, 5.200 hours/ns, 53.418 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.23 | 18.23 | 18.23 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13758 | 0.13758 | 0.13758 | 0.0 | 0.73 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28231 | 0.28231 | 0.28231 | 0.0 | 1.51 Other | | 0.07025 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364310 ave 364310 max 364310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364310 Ave neighs/atom = 91.0775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966294299863, Press = 1.40158869052448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11111.048 -11111.048 -11251.99 -11251.99 272.66249 272.66249 69480.994 69480.994 699.67135 699.67135 57000 -11113.268 -11113.268 -11252.407 -11252.407 269.17442 269.17442 69453.846 69453.846 1041.1524 1041.1524 Loop time of 19.215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.043 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.715 | 18.715 | 18.715 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 1.68 Other | | 0.06052 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365492 ave 365492 max 365492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365492 Ave neighs/atom = 91.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.999472720064, Press = 0.52964027824317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11113.268 -11113.268 -11252.407 -11252.407 269.17442 269.17442 69453.846 69453.846 1041.1524 1041.1524 58000 -11109.671 -11109.671 -11252.341 -11252.341 276.00433 276.00433 69586.11 69586.11 -778.94435 -778.94435 Loop time of 19.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.251 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.969 | 18.969 | 18.969 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40551 | 0.40551 | 0.40551 | 0.0 | 2.08 Other | | 0.0801 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365758 ave 365758 max 365758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365758 Ave neighs/atom = 91.4395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.013081232575, Press = 0.437884104104478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11109.671 -11109.671 -11252.341 -11252.341 276.00433 276.00433 69586.11 69586.11 -778.94435 -778.94435 59000 -11112.228 -11112.228 -11253.975 -11253.975 274.21945 274.21945 69571.953 69571.953 -754.37365 -754.37365 Loop time of 18.7689 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.280 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.229 | 18.229 | 18.229 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40171 | 0.40171 | 0.40171 | 0.0 | 2.14 Other | | 0.02023 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363536 ave 363536 max 363536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363536 Ave neighs/atom = 90.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050872829549, Press = 0.830606981640229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11112.228 -11112.228 -11253.975 -11253.975 274.21945 274.21945 69571.953 69571.953 -754.37365 -754.37365 60000 -11116.156 -11116.156 -11256.096 -11256.096 270.72355 270.72355 69517.848 69517.848 -193.16218 -193.16218 Loop time of 19.7953 on 1 procs for 1000 steps with 4000 atoms Performance: 4.365 ns/day, 5.499 hours/ns, 50.517 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057335 | 0.057335 | 0.057335 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.98 Other | | 0.04016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364032 ave 364032 max 364032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364032 Ave neighs/atom = 91.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.042465099261, Press = 0.960358284695998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11116.156 -11116.156 -11256.096 -11256.096 270.72355 270.72355 69517.848 69517.848 -193.16218 -193.16218 61000 -11109.763 -11109.763 -11253.263 -11253.263 277.61005 277.61005 69466.65 69466.65 896.39112 896.39112 Loop time of 20.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.757 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.45 | 19.45 | 19.45 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097269 | 0.097269 | 0.097269 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51058 | 0.51058 | 0.51058 | 0.0 | 2.54 Other | | 0.04006 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364376 ave 364376 max 364376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364376 Ave neighs/atom = 91.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038068932395, Press = 1.0015908314463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11109.763 -11109.763 -11253.263 -11253.263 277.61005 277.61005 69466.65 69466.65 896.39112 896.39112 62000 -11114.86 -11114.86 -11255.744 -11255.744 272.54876 272.54876 69476.723 69476.723 444.61088 444.61088 Loop time of 19.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.293 hours/ns, 52.476 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057662 | 0.057662 | 0.057662 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4014 | 0.4014 | 0.4014 | 0.0 | 2.11 Other | | 0.04017 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365316 ave 365316 max 365316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365316 Ave neighs/atom = 91.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043283006366, Press = 0.301513116421959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11114.86 -11114.86 -11255.744 -11255.744 272.54876 272.54876 69476.723 69476.723 444.61088 444.61088 63000 -11113.794 -11113.794 -11252.646 -11252.646 268.61934 268.61934 69501.831 69501.831 331.13593 331.13593 Loop time of 19.5333 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.195 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.994 | 18.994 | 18.994 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062766 | 0.062766 | 0.062766 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45614 | 0.45614 | 0.45614 | 0.0 | 2.34 Other | | 0.02003 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364820 ave 364820 max 364820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364820 Ave neighs/atom = 91.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.063747138948, Press = 0.588828832122469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11113.794 -11113.794 -11252.646 -11252.646 268.61934 268.61934 69501.831 69501.831 331.13593 331.13593 64000 -11111.514 -11111.514 -11253.374 -11253.374 274.4391 274.4391 69472.996 69472.996 731.80216 731.80216 Loop time of 19.4679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.367 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.857 | 18.857 | 18.857 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09762 | 0.09762 | 0.09762 | 0.0 | 0.50 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.49252 | 0.49252 | 0.49252 | 0.0 | 2.53 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365034 ave 365034 max 365034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365034 Ave neighs/atom = 91.2585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.070691837894, Press = 0.788832941265832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11111.514 -11111.514 -11253.374 -11253.374 274.4391 274.4391 69472.996 69472.996 731.80216 731.80216 65000 -11113.246 -11113.246 -11256.556 -11256.556 277.24301 277.24301 69425.474 69425.474 1125.4442 1125.4442 Loop time of 18.8139 on 1 procs for 1000 steps with 4000 atoms Performance: 4.592 ns/day, 5.226 hours/ns, 53.152 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.252 | 18.252 | 18.252 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077221 | 0.077221 | 0.077221 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46442 | 0.46442 | 0.46442 | 0.0 | 2.47 Other | | 0.01971 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365242 ave 365242 max 365242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365242 Ave neighs/atom = 91.3105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050998034327, Press = 0.556408235636265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11113.246 -11113.246 -11256.556 -11256.556 277.24301 277.24301 69425.474 69425.474 1125.4442 1125.4442 66000 -11116.111 -11116.111 -11253.581 -11253.581 265.94555 265.94555 69478.307 69478.307 590.30832 590.30832 Loop time of 19.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.227 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057534 | 0.057534 | 0.057534 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51938 | 0.51938 | 0.51938 | 0.0 | 2.71 Other | | 0.04023 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365450 ave 365450 max 365450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365450 Ave neighs/atom = 91.3625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 69519.96248656 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0