# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5200000256299973*${_u_distance} variable latticeconst_converted equal 3.5200000256299973*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000002563 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0205209 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2089526979 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2089526979*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2089526979 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.209 43614.209 3457.8976 3457.8976 1000 -17506.912 -17506.912 -17648.874 -17648.874 274.63398 274.63398 43886.692 43886.692 622.4134 622.4134 Loop time of 37.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.396 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.43 | 37.43 | 37.43 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0732 | 0.0732 | 0.0732 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33918 | 0.33918 | 0.33918 | 0.0 | 0.90 Other | | 0.04155 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17506.912 -17506.912 -17648.874 -17648.874 274.63398 274.63398 43886.692 43886.692 622.4134 622.4134 2000 -17517.463 -17517.463 -17650.727 -17650.727 257.80814 257.80814 43921.746 43921.746 -1276.5104 -1276.5104 Loop time of 39.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.020 hours/ns, 25.208 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.218 | 39.218 | 39.218 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23901 | 0.23901 | 0.23901 | 0.0 | 0.60 Other | | 0.0212 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900536 ave 900536 max 900536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900536 Ave neighs/atom = 225.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.463 -17517.463 -17650.727 -17650.727 257.80814 257.80814 43921.746 43921.746 -1276.5104 -1276.5104 3000 -17514.013 -17514.013 -17658.787 -17658.787 280.07495 280.07495 43916.994 43916.994 -1099.0911 -1099.0911 Loop time of 40.7854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.329 hours/ns, 24.519 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.237 | 40.237 | 40.237 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41376 | 0.41376 | 0.41376 | 0.0 | 1.01 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900198 ave 900198 max 900198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900198 Ave neighs/atom = 225.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17514.013 -17514.013 -17658.787 -17658.787 280.07495 280.07495 43916.994 43916.994 -1099.0911 -1099.0911 4000 -17513.389 -17513.389 -17656.144 -17656.144 276.16884 276.16884 43877.865 43877.865 644.56479 644.56479 Loop time of 37.9497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.542 hours/ns, 26.351 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.494 | 37.494 | 37.494 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.30036 | 0.30036 | 0.30036 | 0.0 | 0.79 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899698 ave 899698 max 899698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899698 Ave neighs/atom = 224.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.389 -17513.389 -17656.144 -17656.144 276.16884 276.16884 43877.865 43877.865 644.56479 644.56479 5000 -17516.963 -17516.963 -17657.567 -17657.567 272.00741 272.00741 43886.087 43886.087 -41.238244 -41.238244 Loop time of 41.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 2.099 ns/day, 11.435 hours/ns, 24.292 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.676 | 40.676 | 40.676 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10338 | 0.10338 | 0.10338 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31544 | 0.31544 | 0.31544 | 0.0 | 0.77 Other | | 0.07111 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900744 ave 900744 max 900744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900744 Ave neighs/atom = 225.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.580421236419, Press = 394.870794054534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17516.963 -17516.963 -17657.567 -17657.567 272.00741 272.00741 43886.087 43886.087 -41.238244 -41.238244 6000 -17512.275 -17512.275 -17654.742 -17654.742 275.61182 275.61182 43932.611 43932.611 -1568.9667 -1568.9667 Loop time of 39.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.021 hours/ns, 25.203 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.157 | 39.157 | 39.157 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32538 | 0.32538 | 0.32538 | 0.0 | 0.82 Other | | 0.06156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900238 ave 900238 max 900238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900238 Ave neighs/atom = 225.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.786675649965, Press = 31.9547485882512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.275 -17512.275 -17654.742 -17654.742 275.61182 275.61182 43932.611 43932.611 -1568.9667 -1568.9667 7000 -17517.94 -17517.94 -17658.057 -17658.057 271.06512 271.06512 43928.865 43928.865 -1756.5338 -1756.5338 Loop time of 40.2249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.174 hours/ns, 24.860 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.665 | 39.665 | 39.665 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32493 | 0.32493 | 0.32493 | 0.0 | 0.81 Other | | 0.1284 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900138 ave 900138 max 900138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900138 Ave neighs/atom = 225.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01496405832, Press = -13.1224508015317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.94 -17517.94 -17658.057 -17658.057 271.06512 271.06512 43928.865 43928.865 -1756.5338 -1756.5338 8000 -17514.285 -17514.285 -17655.342 -17655.342 272.88397 272.88397 43868.295 43868.295 949.80247 949.80247 Loop time of 39.0775 on 1 procs for 1000 steps with 4000 atoms Performance: 2.211 ns/day, 10.855 hours/ns, 25.590 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.698 | 38.698 | 38.698 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053139 | 0.053139 | 0.053139 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28449 | 0.28449 | 0.28449 | 0.0 | 0.73 Other | | 0.04142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900182 ave 900182 max 900182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900182 Ave neighs/atom = 225.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.979832072479, Press = -4.94111703424139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17514.285 -17514.285 -17655.342 -17655.342 272.88397 272.88397 43868.295 43868.295 949.80247 949.80247 9000 -17519.153 -17519.153 -17659.419 -17659.419 271.3546 271.3546 43857.661 43857.661 1111.3292 1111.3292 Loop time of 41.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.632 hours/ns, 23.881 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.444 | 41.444 | 41.444 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28458 | 0.28458 | 0.28458 | 0.0 | 0.68 Other | | 0.02145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900678 ave 900678 max 900678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900678 Ave neighs/atom = 225.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.704472526433, Press = 8.15033501900999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.153 -17519.153 -17659.419 -17659.419 271.3546 271.3546 43857.661 43857.661 1111.3292 1111.3292 10000 -17513.506 -17513.506 -17655.601 -17655.601 274.89289 274.89289 43891.751 43891.751 -65.014953 -65.014953 Loop time of 38.9158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.810 hours/ns, 25.696 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.437 | 38.437 | 38.437 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093122 | 0.093122 | 0.093122 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34472 | 0.34472 | 0.34472 | 0.0 | 0.89 Other | | 0.04133 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900380 ave 900380 max 900380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900380 Ave neighs/atom = 225.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.509076166987, Press = 5.69544098735729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17513.506 -17513.506 -17655.601 -17655.601 274.89289 274.89289 43891.751 43891.751 -65.014953 -65.014953 11000 -17517.31 -17517.31 -17656.648 -17656.648 269.55964 269.55964 43888.785 43888.785 -26.657003 -26.657003 Loop time of 38.9008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.706 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.337 | 38.337 | 38.337 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36632 | 0.36632 | 0.36632 | 0.0 | 0.94 Other | | 0.04165 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900452 ave 900452 max 900452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900452 Ave neighs/atom = 225.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.470246892158, Press = 2.29815941529583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.31 -17517.31 -17656.648 -17656.648 269.55964 269.55964 43888.785 43888.785 -26.657003 -26.657003 12000 -17513.323 -17513.323 -17658.353 -17658.353 280.57137 280.57137 43885.572 43885.572 125.12131 125.12131 Loop time of 48.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.595 hours/ns, 20.433 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.265 | 48.265 | 48.265 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46468 | 0.46468 | 0.46468 | 0.0 | 0.95 Other | | 0.07888 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900160 ave 900160 max 900160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900160 Ave neighs/atom = 225.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.29717820263, Press = 2.68690518737351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17513.323 -17513.323 -17658.353 -17658.353 280.57137 280.57137 43885.572 43885.572 125.12131 125.12131 13000 -17513.911 -17513.911 -17657.152 -17657.152 277.11045 277.11045 43881.971 43881.971 486.99869 486.99869 Loop time of 48.2032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.390 hours/ns, 20.746 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.493 | 47.493 | 47.493 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53535 | 0.53535 | 0.53535 | 0.0 | 1.11 Other | | 0.0216 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900128 ave 900128 max 900128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900128 Ave neighs/atom = 225.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.363433075176, Press = 4.25885049305965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17513.911 -17513.911 -17657.152 -17657.152 277.11045 277.11045 43881.971 43881.971 486.99869 486.99869 14000 -17513.477 -17513.477 -17658.326 -17658.326 280.21966 280.21966 43912.364 43912.364 -807.60039 -807.60039 Loop time of 45.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.748 | 44.748 | 44.748 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093198 | 0.093198 | 0.093198 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34938 | 0.34938 | 0.34938 | 0.0 | 0.77 Other | | 0.02143 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900150 ave 900150 max 900150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900150 Ave neighs/atom = 225.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.492079723723, Press = 3.16205749377458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17513.477 -17513.477 -17658.326 -17658.326 280.21966 280.21966 43912.364 43912.364 -807.60039 -807.60039 15000 -17512.665 -17512.665 -17656.527 -17656.527 278.31078 278.31078 43927.696 43927.696 -1376.3419 -1376.3419 Loop time of 45.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.569 hours/ns, 22.101 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.728 | 44.728 | 44.728 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080627 | 0.080627 | 0.080627 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41706 | 0.41706 | 0.41706 | 0.0 | 0.92 Other | | 0.02147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899858 ave 899858 max 899858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899858 Ave neighs/atom = 224.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.734296743331, Press = -1.03065567039155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17512.665 -17512.665 -17656.527 -17656.527 278.31078 278.31078 43927.696 43927.696 -1376.3419 -1376.3419 16000 -17512.854 -17512.854 -17653.956 -17653.956 272.97052 272.97052 43871.239 43871.239 930.76488 930.76488 Loop time of 46.9586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.044 hours/ns, 21.295 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.237 | 46.237 | 46.237 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13354 | 0.13354 | 0.13354 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50614 | 0.50614 | 0.50614 | 0.0 | 1.08 Other | | 0.08174 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899740 ave 899740 max 899740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899740 Ave neighs/atom = 224.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84992549787, Press = -3.8338868784993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17512.854 -17512.854 -17653.956 -17653.956 272.97052 272.97052 43871.239 43871.239 930.76488 930.76488 17000 -17515.304 -17515.304 -17659.271 -17659.271 278.51312 278.51312 43830.49 43830.49 2312.7079 2312.7079 Loop time of 45.4945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.073 | 45.073 | 45.073 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093398 | 0.093398 | 0.093398 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28607 | 0.28607 | 0.28607 | 0.0 | 0.63 Other | | 0.04172 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900412 ave 900412 max 900412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900412 Ave neighs/atom = 225.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.884434740274, Press = 2.40622688233018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17515.304 -17515.304 -17659.271 -17659.271 278.51312 278.51312 43830.49 43830.49 2312.7079 2312.7079 18000 -17516.919 -17516.919 -17655.174 -17655.174 267.4644 267.4644 43880.144 43880.144 427.66015 427.66015 Loop time of 44.5054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.363 hours/ns, 22.469 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.849 | 43.849 | 43.849 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17687 | 0.17687 | 0.17687 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44481 | 0.44481 | 0.44481 | 0.0 | 1.00 Other | | 0.03521 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900450 ave 900450 max 900450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900450 Ave neighs/atom = 225.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.008055502782, Press = 2.94186249206212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17516.919 -17516.919 -17655.174 -17655.174 267.4644 267.4644 43880.144 43880.144 427.66015 427.66015 19000 -17513.601 -17513.601 -17654.592 -17654.592 272.75725 272.75725 43899.851 43899.851 -240.13929 -240.13929 Loop time of 46.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.981 hours/ns, 21.398 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.168 | 46.168 | 46.168 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18158 | 0.18158 | 0.18158 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36082 | 0.36082 | 0.36082 | 0.0 | 0.77 Other | | 0.02164 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900036 ave 900036 max 900036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900036 Ave neighs/atom = 225.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.88630404308, Press = 1.96547609630282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17513.601 -17513.601 -17654.592 -17654.592 272.75725 272.75725 43899.851 43899.851 -240.13929 -240.13929 20000 -17520.759 -17520.759 -17658.795 -17658.795 267.03964 267.03964 43896.566 43896.566 -409.94162 -409.94162 Loop time of 44.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.753 | 43.753 | 43.753 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17291 | 0.17291 | 0.17291 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34387 | 0.34387 | 0.34387 | 0.0 | 0.78 Other | | 0.02129 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900224 ave 900224 max 900224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900224 Ave neighs/atom = 225.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842230795603, Press = 1.16479149268633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17520.759 -17520.759 -17658.795 -17658.795 267.03964 267.03964 43896.566 43896.566 -409.94162 -409.94162 21000 -17512.229 -17512.229 -17653.637 -17653.637 273.5638 273.5638 43908.083 43908.083 -456.90613 -456.90613 Loop time of 41.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.197 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.967 | 40.967 | 40.967 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11362 | 0.11362 | 0.11362 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22523 | 0.22523 | 0.22523 | 0.0 | 0.54 Other | | 0.02162 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900048 ave 900048 max 900048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900048 Ave neighs/atom = 225.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.774365352385, Press = 0.539989394945898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17512.229 -17512.229 -17653.637 -17653.637 273.5638 273.5638 43908.083 43908.083 -456.90613 -456.90613 22000 -17516.127 -17516.127 -17655.477 -17655.477 269.58079 269.58079 43901.55 43901.55 -346.36771 -346.36771 Loop time of 41.9354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.649 hours/ns, 23.846 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.438 | 41.438 | 41.438 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078868 | 0.078868 | 0.078868 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39672 | 0.39672 | 0.39672 | 0.0 | 0.95 Other | | 0.02144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900146 ave 900146 max 900146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900146 Ave neighs/atom = 225.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.788899493024, Press = -0.692330977691912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17516.127 -17516.127 -17655.477 -17655.477 269.58079 269.58079 43901.55 43901.55 -346.36771 -346.36771 23000 -17512.286 -17512.286 -17655.009 -17655.009 276.1085 276.1085 43859.572 43859.572 1383.3997 1383.3997 Loop time of 45.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.659 hours/ns, 21.943 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.742 | 44.742 | 44.742 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.59535 | 0.59535 | 0.59535 | 0.0 | 1.31 Other | | 0.08167 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900074 ave 900074 max 900074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900074 Ave neighs/atom = 225.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826159307465, Press = -1.04306562005283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17512.286 -17512.286 -17655.009 -17655.009 276.1085 276.1085 43859.572 43859.572 1383.3997 1383.3997 24000 -17518.792 -17518.792 -17658.202 -17658.202 269.69723 269.69723 43833.467 43833.467 2119.982 2119.982 Loop time of 43.5988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.111 hours/ns, 22.936 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.957 | 42.957 | 42.957 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48582 | 0.48582 | 0.48582 | 0.0 | 1.11 Other | | 0.04294 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900730 ave 900730 max 900730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900730 Ave neighs/atom = 225.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817958770168, Press = 2.80717564232853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17518.792 -17518.792 -17658.202 -17658.202 269.69723 269.69723 43833.467 43833.467 2119.982 2119.982 25000 -17513.835 -17513.835 -17653.502 -17653.502 270.19509 270.19509 43903.434 43903.434 -385.76845 -385.76845 Loop time of 42.6876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.858 hours/ns, 23.426 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.113 | 42.113 | 42.113 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42663 | 0.42663 | 0.42663 | 0.0 | 1.00 Other | | 0.04163 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900674 ave 900674 max 900674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900674 Ave neighs/atom = 225.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.784973413992, Press = 2.44768858435305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17513.835 -17513.835 -17653.502 -17653.502 270.19509 270.19509 43903.434 43903.434 -385.76845 -385.76845 26000 -17516.773 -17516.773 -17655.273 -17655.273 267.93798 267.93798 43901.062 43901.062 -439.22549 -439.22549 Loop time of 51.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.229 hours/ns, 19.522 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.638 | 50.638 | 50.638 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39341 | 0.39341 | 0.39341 | 0.0 | 0.77 Other | | 0.04136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900386 ave 900386 max 900386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900386 Ave neighs/atom = 225.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712975083118, Press = 0.618728181006994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17516.773 -17516.773 -17655.273 -17655.273 267.93798 267.93798 43901.062 43901.062 -439.22549 -439.22549 27000 -17517.879 -17517.879 -17655.878 -17655.878 266.96683 266.96683 43893.263 43893.263 -176.90244 -176.90244 Loop time of 49.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.763 hours/ns, 20.183 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.969 | 48.969 | 48.969 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3242 | 0.3242 | 0.3242 | 0.0 | 0.65 Other | | 0.08144 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900372 ave 900372 max 900372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900372 Ave neighs/atom = 225.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725871419683, Press = -0.305266937953935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.879 -17517.879 -17655.878 -17655.878 266.96683 266.96683 43893.263 43893.263 -176.90244 -176.90244 28000 -17513.657 -17513.657 -17656.928 -17656.928 277.16782 277.16782 43866.834 43866.834 958.9767 958.9767 Loop time of 46.147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.819 hours/ns, 21.670 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.61 | 45.61 | 45.61 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093135 | 0.093135 | 0.093135 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4026 | 0.4026 | 0.4026 | 0.0 | 0.87 Other | | 0.04145 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900230 ave 900230 max 900230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900230 Ave neighs/atom = 225.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.686513880244, Press = -0.227562465070305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17513.657 -17513.657 -17656.928 -17656.928 277.16782 277.16782 43866.834 43866.834 958.9767 958.9767 29000 -17517.655 -17517.655 -17659.683 -17659.683 274.76226 274.76226 43842.284 43842.284 1737.6116 1737.6116 Loop time of 44.4408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.345 hours/ns, 22.502 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.837 | 43.837 | 43.837 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13246 | 0.13246 | 0.13246 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45015 | 0.45015 | 0.45015 | 0.0 | 1.01 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900474 ave 900474 max 900474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900474 Ave neighs/atom = 225.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.69378584991, Press = 2.04541414784267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.655 -17517.655 -17659.683 -17659.683 274.76226 274.76226 43842.284 43842.284 1737.6116 1737.6116 30000 -17514.604 -17514.604 -17656.391 -17656.391 274.29596 274.29596 43899.479 43899.479 -326.63504 -326.63504 Loop time of 45.9095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.782 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.291 | 45.291 | 45.291 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3239 | 0.3239 | 0.3239 | 0.0 | 0.71 Other | | 0.06148 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900438 ave 900438 max 900438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900438 Ave neighs/atom = 225.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.628491301694, Press = 2.88083702909374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17514.604 -17514.604 -17656.391 -17656.391 274.29596 274.29596 43899.479 43899.479 -326.63504 -326.63504 31000 -17514.134 -17514.134 -17656.381 -17656.381 275.18597 275.18597 43942.584 43942.584 -1949.3767 -1949.3767 Loop time of 44.5395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.372 hours/ns, 22.452 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.974 | 43.974 | 43.974 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3633 | 0.3633 | 0.3633 | 0.0 | 0.82 Other | | 0.0413 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900290 ave 900290 max 900290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900290 Ave neighs/atom = 225.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.606656731547, Press = 0.932721460456215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.134 -17514.134 -17656.381 -17656.381 275.18597 275.18597 43942.584 43942.584 -1949.3767 -1949.3767 32000 -17514.287 -17514.287 -17654.689 -17654.689 271.61563 271.61563 43917.041 43917.041 -976.79617 -976.79617 Loop time of 47.2851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.827 ns/day, 13.135 hours/ns, 21.148 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.695 | 46.695 | 46.695 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43479 | 0.43479 | 0.43479 | 0.0 | 0.92 Other | | 0.04159 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899940 ave 899940 max 899940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899940 Ave neighs/atom = 224.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.57900207877, Press = -1.02026863578317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17514.287 -17514.287 -17654.689 -17654.689 271.61563 271.61563 43917.041 43917.041 -976.79617 -976.79617 33000 -17519.791 -17519.791 -17657.717 -17657.717 266.82699 266.82699 43853.985 43853.985 1309.1567 1309.1567 Loop time of 45.6733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.687 hours/ns, 21.895 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.018 | 45.018 | 45.018 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.47 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 0.83 Other | | 0.0614 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900148 ave 900148 max 900148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900148 Ave neighs/atom = 225.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.58720750883, Press = -0.574273505352497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17519.791 -17519.791 -17657.717 -17657.717 266.82699 266.82699 43853.985 43853.985 1309.1567 1309.1567 34000 -17512.747 -17512.747 -17655.118 -17655.118 275.4262 275.4262 43853.686 43853.686 1591.116 1591.116 Loop time of 45.3116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.661 | 44.661 | 44.661 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13311 | 0.13311 | 0.13311 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46508 | 0.46508 | 0.46508 | 0.0 | 1.03 Other | | 0.05256 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900400 ave 900400 max 900400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900400 Ave neighs/atom = 225.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.554860043794, Press = 1.23277848634564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17512.747 -17512.747 -17655.118 -17655.118 275.4262 275.4262 43853.686 43853.686 1591.116 1591.116 35000 -17516.485 -17516.485 -17657.709 -17657.709 273.20701 273.20701 43892.072 43892.072 -7.8613024 -7.8613024 Loop time of 46.1634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.662 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.593 | 45.593 | 45.593 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39494 | 0.39494 | 0.39494 | 0.0 | 0.86 Other | | 0.04168 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900800 ave 900800 max 900800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900800 Ave neighs/atom = 225.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.549216692363, Press = 1.2424643569006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.485 -17516.485 -17657.709 -17657.709 273.20701 273.20701 43892.072 43892.072 -7.8613024 -7.8613024 36000 -17510.542 -17510.542 -17652.748 -17652.748 275.10554 275.10554 43913.187 43913.187 -696.35171 -696.35171 Loop time of 46.673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.965 hours/ns, 21.426 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.903 | 45.903 | 45.903 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.59569 | 0.59569 | 0.59569 | 0.0 | 1.28 Other | | 0.06152 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900126 ave 900126 max 900126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900126 Ave neighs/atom = 225.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.572823020294, Press = 0.438037761009672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17510.542 -17510.542 -17652.748 -17652.748 275.10554 275.10554 43913.187 43913.187 -696.35171 -696.35171 37000 -17513.253 -17513.253 -17656.897 -17656.897 277.88909 277.88909 43898.3 43898.3 -274.29296 -274.29296 Loop time of 46.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 12.999 hours/ns, 21.369 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.315 | 46.315 | 46.315 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093255 | 0.093255 | 0.093255 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30529 | 0.30529 | 0.30529 | 0.0 | 0.65 Other | | 0.08169 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900298 ave 900298 max 900298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900298 Ave neighs/atom = 225.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.571526486175, Press = 0.060297340582646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17513.253 -17513.253 -17656.897 -17656.897 277.88909 277.88909 43898.3 43898.3 -274.29296 -274.29296 38000 -17517.415 -17517.415 -17656.177 -17656.177 268.4442 268.4442 43883.488 43883.488 201.41666 201.41666 Loop time of 45.3219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.064 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.602 | 44.602 | 44.602 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19948 | 0.19948 | 0.19948 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45864 | 0.45864 | 0.45864 | 0.0 | 1.01 Other | | 0.06175 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900258 ave 900258 max 900258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900258 Ave neighs/atom = 225.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.578023725763, Press = 0.154778009087913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17517.415 -17517.415 -17656.177 -17656.177 268.4442 268.4442 43883.488 43883.488 201.41666 201.41666 39000 -17513.713 -17513.713 -17656.328 -17656.328 275.89762 275.89762 43883.125 43883.125 316.01941 316.01941 Loop time of 41.6488 on 1 procs for 1000 steps with 4000 atoms Performance: 2.074 ns/day, 11.569 hours/ns, 24.010 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.998 | 40.998 | 40.998 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13323 | 0.13323 | 0.13323 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45572 | 0.45572 | 0.45572 | 0.0 | 1.09 Other | | 0.06155 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.558457370499, Press = 0.186859701859611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17513.713 -17513.713 -17656.328 -17656.328 275.89762 275.89762 43883.125 43883.125 316.01941 316.01941 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 Loop time of 41.2165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.262 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.644 | 40.644 | 40.644 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11635 | 0.11635 | 0.11635 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 1.01 Other | | 0.04132 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900424 ave 900424 max 900424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900424 Ave neighs/atom = 225.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.548564255094, Press = 0.410134744419176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17522.188 -17522.188 -17660.428 -17660.428 267.43599 267.43599 43866.747 43866.747 598.35029 598.35029 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 Loop time of 37.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.549 hours/ns, 26.333 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.519 | 37.519 | 37.519 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092376 | 0.092376 | 0.092376 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28301 | 0.28301 | 0.28301 | 0.0 | 0.75 Other | | 0.08131 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900412 ave 900412 max 900412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900412 Ave neighs/atom = 225.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.51465332885, Press = 1.06774432168742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.642 -17514.642 -17656.889 -17656.889 275.18496 275.18496 43888.225 43888.225 92.584367 92.584367 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 Loop time of 41.1975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.692 | 40.692 | 40.692 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11269 | 0.11269 | 0.11269 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37116 | 0.37116 | 0.37116 | 0.0 | 0.90 Other | | 0.02136 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900104 ave 900104 max 900104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900104 Ave neighs/atom = 225.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.560674300743, Press = 0.950498137288994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17508.746 -17508.746 -17653.752 -17653.752 280.52449 280.52449 43942.932 43942.932 -1795.6313 -1795.6313 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 Loop time of 40.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.13 | 40.13 | 40.13 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10283 | 0.10283 | 0.10283 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50946 | 0.50946 | 0.50946 | 0.0 | 1.25 Other | | 0.02135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899918 ave 899918 max 899918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899918 Ave neighs/atom = 224.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.610850094892, Press = -0.834378330031437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17515.374 -17515.374 -17654.645 -17654.645 269.42789 269.42789 43940.821 43940.821 -1987.5614 -1987.5614 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 Loop time of 37.5133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.657 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.045 | 37.045 | 37.045 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33417 | 0.33417 | 0.33417 | 0.0 | 0.89 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900070 ave 900070 max 900070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900070 Ave neighs/atom = 225.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.622470218139, Press = -0.728138067962224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17514.17 -17514.17 -17656.382 -17656.382 275.1193 275.1193 43879.601 43879.601 508.7676 508.7676 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 Loop time of 37.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.340 hours/ns, 26.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.606 | 36.606 | 36.606 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42381 | 0.42381 | 0.42381 | 0.0 | 1.14 Other | | 0.06129 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900508 ave 900508 max 900508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900508 Ave neighs/atom = 225.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.648504690163, Press = 0.15726654251351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.739 -17515.739 -17656.794 -17656.794 272.88007 272.88007 43872.624 43872.624 750.15746 750.15746 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 Loop time of 37.2013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.334 hours/ns, 26.881 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.763 | 36.763 | 36.763 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28394 | 0.28394 | 0.28394 | 0.0 | 0.76 Other | | 0.02136 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900432 ave 900432 max 900432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900432 Ave neighs/atom = 225.108 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.657580048798, Press = 0.745345466855365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17512.318 -17512.318 -17654.715 -17654.715 275.47643 275.47643 43887.466 43887.466 192.4035 192.4035 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 Loop time of 33.423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.920 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.082 | 33.082 | 33.082 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072097 | 0.072097 | 0.072097 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2476 | 0.2476 | 0.2476 | 0.0 | 0.74 Other | | 0.02126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900558 ave 900558 max 900558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900558 Ave neighs/atom = 225.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.688816092228, Press = 0.623822642375509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17515.774 -17515.774 -17654.819 -17654.819 268.99239 268.99239 43913.307 43913.307 -875.23963 -875.23963 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 Loop time of 35.4683 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.194 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.998 | 34.998 | 34.998 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28537 | 0.28537 | 0.28537 | 0.0 | 0.80 Other | | 0.06145 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900048 ave 900048 max 900048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900048 Ave neighs/atom = 225.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.738015811793, Press = -0.90961284974089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.539 -17512.539 -17654.119 -17654.119 273.89662 273.89662 43927.48 43927.48 -1357.0707 -1357.0707 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 Loop time of 36.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.357 ns/day, 10.182 hours/ns, 27.283 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.975 | 35.975 | 35.975 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21278 | 0.21278 | 0.21278 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4237 | 0.4237 | 0.4237 | 0.0 | 1.16 Other | | 0.04146 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900222 ave 900222 max 900222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900222 Ave neighs/atom = 225.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.72223263738, Press = -1.19971040798615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.218 -17513.218 -17656.021 -17656.021 276.26182 276.26182 43845.904 43845.904 1821.5954 1821.5954 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 Loop time of 36.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 2.374 ns/day, 10.108 hours/ns, 27.482 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.91 | 35.91 | 35.91 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36159 | 0.36159 | 0.36159 | 0.0 | 0.99 Other | | 0.02298 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900688 ave 900688 max 900688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900688 Ave neighs/atom = 225.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.710359656414, Press = 0.609656673041991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.515 -17515.515 -17654.554 -17654.554 268.97956 268.97956 43854.166 43854.166 1508.0163 1508.0163 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 Loop time of 33.4204 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.981 | 32.981 | 32.981 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072366 | 0.072366 | 0.072366 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30555 | 0.30555 | 0.30555 | 0.0 | 0.91 Other | | 0.06145 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900622 ave 900622 max 900622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900622 Ave neighs/atom = 225.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729145898092, Press = 0.68533000065381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17510.633 -17510.633 -17655.783 -17655.783 280.80239 280.80239 43894.27 43894.27 -23.706767 -23.706767 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 Loop time of 32.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.693 ns/day, 8.912 hours/ns, 31.169 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.574 | 31.574 | 31.574 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11254 | 0.11254 | 0.11254 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34448 | 0.34448 | 0.34448 | 0.0 | 1.07 Other | | 0.05172 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900326 ave 900326 max 900326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900326 Ave neighs/atom = 225.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750334561134, Press = 0.44617781390668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17517.223 -17517.223 -17657.446 -17657.446 271.27152 271.27152 43912.32 43912.32 -914.5707 -914.5707 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 Loop time of 35.8307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.953 hours/ns, 27.909 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.493 | 35.493 | 35.493 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052666 | 0.052666 | 0.052666 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 0.68 Other | | 0.04131 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900090 ave 900090 max 900090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900090 Ave neighs/atom = 225.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.760969450464, Press = -0.519696736844377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17512.684 -17512.684 -17656.266 -17656.266 277.7706 277.7706 43922.105 43922.105 -1217.1264 -1217.1264 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 Loop time of 33.4398 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.905 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.043 | 33.043 | 33.043 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28383 | 0.28383 | 0.28383 | 0.0 | 0.85 Other | | 0.04136 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900146 ave 900146 max 900146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900146 Ave neighs/atom = 225.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.761604932265, Press = -1.10272588104132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17513.473 -17513.473 -17656.041 -17656.041 275.80861 275.80861 43855.476 43855.476 1390.232 1390.232 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 Loop time of 34.9117 on 1 procs for 1000 steps with 4000 atoms Performance: 2.475 ns/day, 9.698 hours/ns, 28.644 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.518 | 34.518 | 34.518 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052458 | 0.052458 | 0.052458 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32006 | 0.32006 | 0.32006 | 0.0 | 0.92 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900608 ave 900608 max 900608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900608 Ave neighs/atom = 225.152 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.781631682406, Press = 0.484263237926499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.514 -17515.514 -17655.205 -17655.205 270.24141 270.24141 43828.758 43828.758 2541.9079 2541.9079 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 Loop time of 31.855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.392 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.477 | 31.477 | 31.477 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.23 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.28418 | 0.28418 | 0.28418 | 0.0 | 0.89 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900912 ave 900912 max 900912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900912 Ave neighs/atom = 225.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.770315567867, Press = 0.913631613076173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.794 -17513.794 -17654.521 -17654.521 272.24568 272.24568 43891.038 43891.038 14.75635 14.75635 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 Loop time of 32.5627 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.710 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.074 | 32.074 | 32.074 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34411 | 0.34411 | 0.34411 | 0.0 | 1.06 Other | | 0.06165 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900344 ave 900344 max 900344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900344 Ave neighs/atom = 225.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.778979260489, Press = 0.487635253490583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.947 -17517.947 -17655.314 -17655.314 265.74658 265.74658 43921.201 43921.201 -1289.341 -1289.341 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 Loop time of 31.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.484 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09212 | 0.09212 | 0.09212 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2634 | 0.2634 | 0.2634 | 0.0 | 0.83 Other | | 0.04128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900062 ave 900062 max 900062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900062 Ave neighs/atom = 225.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.752490863116, Press = -0.232780788041309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.012 -17512.012 -17654.308 -17654.308 275.28063 275.28063 43913.397 43913.397 -808.73849 -808.73849 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 Loop time of 33.603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.571 ns/day, 9.334 hours/ns, 29.759 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.204 | 33.204 | 33.204 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072188 | 0.072188 | 0.072188 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28525 | 0.28525 | 0.28525 | 0.0 | 0.85 Other | | 0.04142 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900338 ave 900338 max 900338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900338 Ave neighs/atom = 225.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.777654712901, Press = -0.404099966995707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17515.873 -17515.873 -17656.617 -17656.617 272.27791 272.27791 43856.871 43856.871 1373.4777 1373.4777 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 Loop time of 31.6205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.783 hours/ns, 31.625 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.113 | 31.113 | 31.113 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32365 | 0.32365 | 0.32365 | 0.0 | 1.02 Other | | 0.06146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900530 ave 900530 max 900530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900530 Ave neighs/atom = 225.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.82069840236, Press = 0.779369570319981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17512.517 -17512.517 -17655.981 -17655.981 277.54131 277.54131 43825.002 43825.002 2648.5102 2648.5102 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 Loop time of 30.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.583 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.313 | 30.313 | 30.313 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092056 | 0.092056 | 0.092056 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26395 | 0.26395 | 0.26395 | 0.0 | 0.86 Other | | 0.02146 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900928 ave 900928 max 900928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900928 Ave neighs/atom = 225.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.840654822215, Press = 1.08898664061466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17514.293 -17514.293 -17657.294 -17657.294 276.64474 276.64474 43891.168 43891.168 -43.885797 -43.885797 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 Loop time of 32.1191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.69 Other | | 0.02124 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900334 ave 900334 max 900334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900334 Ave neighs/atom = 225.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.862397366727, Press = 0.343541928496522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17514.442 -17514.442 -17656.539 -17656.539 274.89723 274.89723 43900.14 43900.14 -338.77549 -338.77549 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 Loop time of 36.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.150 hours/ns, 27.367 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.111 | 36.111 | 36.111 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31458 | 0.31458 | 0.31458 | 0.0 | 0.86 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900260 ave 900260 max 900260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900260 Ave neighs/atom = 225.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.850083992319, Press = 0.145601612926985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.046 -17513.046 -17655.058 -17655.058 274.7322 274.7322 43895.434 43895.434 -145.54335 -145.54335 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 Loop time of 41.583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.551 hours/ns, 24.048 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.042 | 41.042 | 41.042 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09307 | 0.09307 | 0.09307 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.41567 | 0.41567 | 0.41567 | 0.0 | 1.00 Other | | 0.03198 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900478 ave 900478 max 900478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900478 Ave neighs/atom = 225.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.859548617015, Press = 0.171460398250364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17515.281 -17515.281 -17655.432 -17655.432 271.13196 271.13196 43879.211 43879.211 457.00875 457.00875 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 Loop time of 39.4187 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.369 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.758 | 38.758 | 38.758 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15364 | 0.15364 | 0.15364 | 0.0 | 0.39 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.46564 | 0.46564 | 0.46564 | 0.0 | 1.18 Other | | 0.04162 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900488 ave 900488 max 900488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900488 Ave neighs/atom = 225.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886620837061, Press = 0.587299321345637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17510.375 -17510.375 -17653.973 -17653.973 277.80079 277.80079 43888.385 43888.385 249.56603 249.56603 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 Loop time of 40.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.227 hours/ns, 24.742 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.915 | 39.915 | 39.915 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093421 | 0.093421 | 0.093421 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3462 | 0.3462 | 0.3462 | 0.0 | 0.86 Other | | 0.06167 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900564 ave 900564 max 900564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900564 Ave neighs/atom = 225.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903171236384, Press = 0.61657135533251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.594 -17514.594 -17656.252 -17656.252 274.04837 274.04837 43930.801 43930.801 -1583.9534 -1583.9534 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 Loop time of 39.1067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.209 ns/day, 10.863 hours/ns, 25.571 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.704 | 38.704 | 38.704 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 0.64 Other | | 0.04205 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900132 ave 900132 max 900132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900132 Ave neighs/atom = 225.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932130150854, Press = -0.313700095770072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17515.336 -17515.336 -17655.521 -17655.521 271.19833 271.19833 43931.938 43931.938 -1646.695 -1646.695 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 Loop time of 41.0453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.401 hours/ns, 24.363 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.592 | 40.592 | 40.592 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087198 | 0.087198 | 0.087198 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34486 | 0.34486 | 0.34486 | 0.0 | 0.84 Other | | 0.02153 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900088 ave 900088 max 900088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900088 Ave neighs/atom = 225.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94586155371, Press = -0.350700650859595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.427 -17515.427 -17656.109 -17656.109 272.15836 272.15836 43883.231 43883.231 313.60948 313.60948 69000 -17512.126 -17512.126 -17654.917 -17654.917 276.23971 276.23971 43876.276 43876.276 685.12635 685.12635 Loop time of 38.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.718 hours/ns, 25.916 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.972 | 37.972 | 37.972 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15376 | 0.15376 | 0.15376 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42896 | 0.42896 | 0.42896 | 0.0 | 1.11 Other | | 0.03144 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900418 ave 900418 max 900418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900418 Ave neighs/atom = 225.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 43891.3839051062 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0