# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.8430149257183075*${_u_distance} variable latticeconst_converted equal 4.8430149257183075*1 lattice bcc ${latticeconst_converted} lattice bcc 4.84301492571831 Lattice spacing in x,y,z = 4.84301 4.84301 4.84301 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (48.4301 48.4301 48.4301) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028491 secs variable mass_converted equal 85.4678*${_u_mass} variable mass_converted equal 85.4678*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Rb mass 1 ${mass_converted} mass 1 85.4678 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 113591.915342689 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*${_u_distance}) variable V0_metal equal 113591.915342689/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 113591.915342689*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 113591.915342689 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7384.1394 -7384.1394 -7454.719 -7454.719 273.15 273.15 113591.92 113591.92 663.66767 663.66767 1000 -7370.2571 -7370.2571 -7443.7146 -7443.7146 284.28796 284.28796 114037.26 114037.26 62.890792 62.890792 Loop time of 21.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.088 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.152 | 21.152 | 21.152 | 0.0 | 97.49 Neigh | 0.055831 | 0.055831 | 0.055831 | 0.0 | 0.26 Comm | 0.21004 | 0.21004 | 0.21004 | 0.0 | 0.97 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 1.13 Other | | 0.03478 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.24897e+06 ave 1.24897e+06 max 1.24897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248970 Ave neighs/atom = 624.485 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7370.2571 -7370.2571 -7443.7146 -7443.7146 284.28796 284.28796 114037.26 114037.26 62.890792 62.890792 2000 -7435.0628 -7435.0628 -7507.6531 -7507.6531 280.93212 280.93212 113599.27 113599.27 -158.07063 -158.07063 Loop time of 22.0772 on 1 procs for 1000 steps with 2000 atoms Performance: 3.914 ns/day, 6.133 hours/ns, 45.296 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 97.85 Neigh | 0.20417 | 0.20417 | 0.20417 | 0.0 | 0.92 Comm | 0.079339 | 0.079339 | 0.079339 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17746 | 0.17746 | 0.17746 | 0.0 | 0.80 Other | | 0.01463 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10679 ave 10679 max 10679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26074e+06 ave 1.26074e+06 max 1.26074e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1260740 Ave neighs/atom = 630.37 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7435.0628 -7435.0628 -7507.6531 -7507.6531 280.93212 280.93212 113599.27 113599.27 -158.07063 -158.07063 3000 -7458.0792 -7458.0792 -7526.0083 -7526.0083 262.89287 262.89287 113438.01 113438.01 24.028431 24.028431 Loop time of 22.7116 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.030 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.968 | 21.968 | 21.968 | 0.0 | 96.73 Neigh | 0.33258 | 0.33258 | 0.33258 | 0.0 | 1.46 Comm | 0.13964 | 0.13964 | 0.13964 | 0.0 | 0.61 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23633 | 0.23633 | 0.23633 | 0.0 | 1.04 Other | | 0.03461 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2682e+06 ave 1.2682e+06 max 1.2682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1268196 Ave neighs/atom = 634.098 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7458.0792 -7458.0792 -7526.0083 -7526.0083 262.89287 262.89287 113438.01 113438.01 24.028431 24.028431 4000 -7463.6663 -7463.6663 -7532.8996 -7532.8996 267.94017 267.94017 113327.68 113327.68 476.35541 476.35541 Loop time of 20.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.817 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.791 | 19.791 | 19.791 | 0.0 | 96.61 Neigh | 0.21253 | 0.21253 | 0.21253 | 0.0 | 1.04 Comm | 0.24988 | 0.24988 | 0.24988 | 0.0 | 1.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17635 | 0.17635 | 0.17635 | 0.0 | 0.86 Other | | 0.05522 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26967e+06 ave 1.26967e+06 max 1.26967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1269674 Ave neighs/atom = 634.837 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7463.6663 -7463.6663 -7532.8996 -7532.8996 267.94017 267.94017 113327.68 113327.68 476.35541 476.35541 5000 -7467.9974 -7467.9974 -7536.775 -7536.775 266.1763 266.1763 113330.34 113330.34 200.3079 200.3079 Loop time of 21.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.326 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.037 | 21.037 | 21.037 | 0.0 | 97.46 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 0.77 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.93 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.68 Other | | 0.03478 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27427e+06 ave 1.27427e+06 max 1.27427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274272 Ave neighs/atom = 637.136 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.459382780506, Press = 8.38117258944733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7467.9974 -7467.9974 -7536.775 -7536.775 266.1763 266.1763 113330.34 113330.34 200.3079 200.3079 6000 -7468.8598 -7468.8598 -7541.0799 -7541.0799 279.49911 279.49911 113440.52 113440.52 -793.84063 -793.84063 Loop time of 21.8828 on 1 procs for 1000 steps with 2000 atoms Performance: 3.948 ns/day, 6.079 hours/ns, 45.698 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.516 | 21.516 | 21.516 | 0.0 | 98.33 Neigh | 0.073322 | 0.073322 | 0.073322 | 0.0 | 0.34 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.50 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.14949 | 0.14949 | 0.14949 | 0.0 | 0.68 Other | | 0.03471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.273e+06 ave 1.273e+06 max 1.273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1273002 Ave neighs/atom = 636.501 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.189399531919, Press = 12.615770136595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7468.8598 -7468.8598 -7541.0799 -7541.0799 279.49911 279.49911 113440.52 113440.52 -793.84063 -793.84063 7000 -7471.8756 -7471.8756 -7541.3359 -7541.3359 268.81839 268.81839 113363.68 113363.68 -229.89385 -229.89385 Loop time of 21.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.952 ns/day, 6.073 hours/ns, 45.740 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.307 | 21.307 | 21.307 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21926 | 0.21926 | 0.21926 | 0.0 | 1.00 Output | 0.0033488 | 0.0033488 | 0.0033488 | 0.0 | 0.02 Modify | 0.3181 | 0.3181 | 0.3181 | 0.0 | 1.46 Other | | 0.01491 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2727e+06 ave 1.2727e+06 max 1.2727e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1272700 Ave neighs/atom = 636.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.580573451701, Press = 7.28712139052773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7471.8756 -7471.8756 -7541.3359 -7541.3359 268.81839 268.81839 113363.68 113363.68 -229.89385 -229.89385 8000 -7480.6587 -7480.6587 -7551.5684 -7551.5684 274.42787 274.42787 113140.25 113140.25 610.70061 610.70061 Loop time of 22.5012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.442 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.995 | 21.995 | 21.995 | 0.0 | 97.75 Neigh | 0.070227 | 0.070227 | 0.070227 | 0.0 | 0.31 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 1.21 Other | | 0.01498 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27787e+06 ave 1.27787e+06 max 1.27787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277870 Ave neighs/atom = 638.935 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.197781991611, Press = 7.21865921038346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7480.6587 -7480.6587 -7551.5684 -7551.5684 274.42787 274.42787 113140.25 113140.25 610.70061 610.70061 9000 -7479.9553 -7479.9553 -7552.76 -7552.76 281.76172 281.76172 113087.54 113087.54 890.19283 890.19283 Loop time of 22.1981 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.049 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.756 | 21.756 | 21.756 | 0.0 | 98.01 Neigh | 0.089094 | 0.089094 | 0.089094 | 0.0 | 0.40 Comm | 0.14896 | 0.14896 | 0.14896 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18956 | 0.18956 | 0.18956 | 0.0 | 0.85 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10610 ave 10610 max 10610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27466e+06 ave 1.27466e+06 max 1.27466e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274656 Ave neighs/atom = 637.328 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.358084881482, Press = 3.19079414884597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7479.9553 -7479.9553 -7552.76 -7552.76 281.76172 281.76172 113087.54 113087.54 890.19283 890.19283 10000 -7482.6757 -7482.6757 -7551.057 -7551.057 264.64276 264.64276 113208.06 113208.06 94.263172 94.263172 Loop time of 21.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.065 hours/ns, 45.798 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.365 | 21.365 | 21.365 | 0.0 | 97.85 Neigh | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.76 Comm | 0.059111 | 0.059111 | 0.059111 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23033 | 0.23033 | 0.23033 | 0.0 | 1.05 Other | | 0.01471 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27521e+06 ave 1.27521e+06 max 1.27521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275206 Ave neighs/atom = 637.603 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.618407393817, Press = 1.83497958025049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7482.6757 -7482.6757 -7551.057 -7551.057 264.64276 264.64276 113208.06 113208.06 94.263172 94.263172 11000 -7478.5589 -7478.5589 -7551.4388 -7551.4388 282.05249 282.05249 113152.14 113152.14 474.51975 474.51975 Loop time of 21.5453 on 1 procs for 1000 steps with 2000 atoms Performance: 4.010 ns/day, 5.985 hours/ns, 46.414 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.15 | 21.15 | 21.15 | 0.0 | 98.16 Neigh | 0.02913 | 0.02913 | 0.02913 | 0.0 | 0.14 Comm | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22238 | 0.22238 | 0.22238 | 0.0 | 1.03 Other | | 0.01482 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27559e+06 ave 1.27559e+06 max 1.27559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275588 Ave neighs/atom = 637.794 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.455019039652, Press = 1.30335950502567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7478.5589 -7478.5589 -7551.4388 -7551.4388 282.05249 282.05249 113152.14 113152.14 474.51975 474.51975 12000 -7482.1029 -7482.1029 -7553.0411 -7553.0411 274.5384 274.5384 113045 113045 1195.6772 1195.6772 Loop time of 21.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.028 hours/ns, 46.083 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.396 | 21.396 | 21.396 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11882 | 0.11882 | 0.11882 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17034 | 0.17034 | 0.17034 | 0.0 | 0.78 Other | | 0.01503 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277126 Ave neighs/atom = 638.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.457051281793, Press = -0.0477700471021756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7482.1029 -7482.1029 -7553.0411 -7553.0411 274.5384 274.5384 113045 113045 1195.6772 1195.6772 13000 -7479.389 -7479.389 -7550.3512 -7550.3512 274.63104 274.63104 113211.63 113211.63 134.83588 134.83588 Loop time of 22.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 3.895 ns/day, 6.162 hours/ns, 45.081 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.778 | 21.778 | 21.778 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17882 | 0.17882 | 0.17882 | 0.0 | 0.81 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.21006 | 0.21006 | 0.21006 | 0.0 | 0.95 Other | | 0.01491 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27833e+06 ave 1.27833e+06 max 1.27833e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278334 Ave neighs/atom = 639.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.572394595858, Press = 0.291965734426225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7479.389 -7479.389 -7550.3512 -7550.3512 274.63104 274.63104 113211.63 113211.63 134.83588 134.83588 14000 -7481.0614 -7481.0614 -7552.2392 -7552.2392 275.46531 275.46531 113318.14 113318.14 -813.36776 -813.36776 Loop time of 22.1114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.907 ns/day, 6.142 hours/ns, 45.225 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.728 | 21.728 | 21.728 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25999 | 0.25999 | 0.25999 | 0.0 | 1.18 Other | | 0.01492 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27643e+06 ave 1.27643e+06 max 1.27643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276432 Ave neighs/atom = 638.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725833973706, Press = -0.441669426154522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7481.0614 -7481.0614 -7552.2392 -7552.2392 275.46531 275.46531 113318.14 113318.14 -813.36776 -813.36776 15000 -7482.7029 -7482.7029 -7551.8689 -7551.8689 267.67994 267.67994 113276.9 113276.9 -454.51351 -454.51351 Loop time of 20.8004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.154 ns/day, 5.778 hours/ns, 48.076 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.487 | 20.487 | 20.487 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098288 | 0.098288 | 0.098288 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 0.96 Other | | 0.01466 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27456e+06 ave 1.27456e+06 max 1.27456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274564 Ave neighs/atom = 637.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.613217588456, Press = 1.44865567250253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7482.7029 -7482.7029 -7551.8689 -7551.8689 267.67994 267.67994 113276.9 113276.9 -454.51351 -454.51351 16000 -7482.4861 -7482.4861 -7553.6993 -7553.6993 275.60272 275.60272 113170.31 113170.31 228.29068 228.29068 Loop time of 20.3312 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.648 hours/ns, 49.185 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.004 | 20.004 | 20.004 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11836 | 0.11836 | 0.11836 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18438 | 0.18438 | 0.18438 | 0.0 | 0.91 Other | | 0.02478 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27572e+06 ave 1.27572e+06 max 1.27572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275720 Ave neighs/atom = 637.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611666427556, Press = 0.459135128572214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7482.4861 -7482.4861 -7553.6993 -7553.6993 275.60272 275.60272 113170.31 113170.31 228.29068 228.29068 17000 -7481.6836 -7481.6836 -7552.3506 -7552.3506 273.48845 273.48845 113196.16 113196.16 135.96704 135.96704 Loop time of 19.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.498 ns/day, 5.336 hours/ns, 52.055 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.956 | 18.956 | 18.956 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.58 Other | | 0.01483 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27634e+06 ave 1.27634e+06 max 1.27634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276338 Ave neighs/atom = 638.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.603052793336, Press = -0.408214270291127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7481.6836 -7481.6836 -7552.3506 -7552.3506 273.48845 273.48845 113196.16 113196.16 135.96704 135.96704 18000 -7477.9001 -7477.9001 -7550.3033 -7550.3033 280.20793 280.20793 113213.45 113213.45 181.39356 181.39356 Loop time of 20.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 4.313 ns/day, 5.564 hours/ns, 49.924 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079109 | 0.079109 | 0.079109 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18776 | 0.18776 | 0.18776 | 0.0 | 0.94 Other | | 0.01486 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27572e+06 ave 1.27572e+06 max 1.27572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275718 Ave neighs/atom = 637.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.70454169271, Press = -0.0713721242636388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7477.9001 -7477.9001 -7550.3033 -7550.3033 280.20793 280.20793 113213.45 113213.45 181.39356 181.39356 19000 -7481.8885 -7481.8885 -7550.05 -7550.05 263.79202 263.79202 113198.31 113198.31 248.28617 248.28617 Loop time of 21.2538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.904 hours/ns, 47.050 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098376 | 0.098376 | 0.098376 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2703 | 0.2703 | 0.2703 | 0.0 | 1.27 Other | | 0.01475 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27629e+06 ave 1.27629e+06 max 1.27629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276292 Ave neighs/atom = 638.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.843126060303, Press = 1.24360904959543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7481.8885 -7481.8885 -7550.05 -7550.05 263.79202 263.79202 113198.31 113198.31 248.28617 248.28617 20000 -7480.1598 -7480.1598 -7551.7418 -7551.7418 277.02978 277.02978 113099.88 113099.88 891.46724 891.46724 Loop time of 20.384 on 1 procs for 1000 steps with 2000 atoms Performance: 4.239 ns/day, 5.662 hours/ns, 49.058 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.139 | 20.139 | 20.139 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098511 | 0.098511 | 0.098511 | 0.0 | 0.48 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.64 Other | | 0.01514 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27637e+06 ave 1.27637e+06 max 1.27637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276370 Ave neighs/atom = 638.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.777598179215, Press = 1.25354817394629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7480.1598 -7480.1598 -7551.7418 -7551.7418 277.02978 277.02978 113099.88 113099.88 891.46724 891.46724 21000 -7484.2182 -7484.2182 -7552.0897 -7552.0897 262.66966 262.66966 113020.85 113020.85 1463.359 1463.359 Loop time of 19.5874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.411 ns/day, 5.441 hours/ns, 51.053 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.368 | 19.368 | 19.368 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094133 | 0.094133 | 0.094133 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.56 Other | | 0.01467 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10670 ave 10670 max 10670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.277e+06 ave 1.277e+06 max 1.277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276996 Ave neighs/atom = 638.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.61903171149, Press = 0.207518387913951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7484.2182 -7484.2182 -7552.0897 -7552.0897 262.66966 262.66966 113020.85 113020.85 1463.359 1463.359 22000 -7480.2077 -7480.2077 -7552.4238 -7552.4238 279.48373 279.48373 113111.53 113111.53 773.4167 773.4167 Loop time of 19.7983 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.500 hours/ns, 50.509 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.467 | 19.467 | 19.467 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098482 | 0.098482 | 0.098482 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21367 | 0.21367 | 0.21367 | 0.0 | 1.08 Other | | 0.0195 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10673 ave 10673 max 10673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2784e+06 ave 1.2784e+06 max 1.2784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278396 Ave neighs/atom = 639.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.499558200661, Press = -0.310516198113004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7480.2077 -7480.2077 -7552.4238 -7552.4238 279.48373 279.48373 113111.53 113111.53 773.4167 773.4167 23000 -7484.1137 -7484.1137 -7551.6106 -7551.6106 261.21984 261.21984 113236.01 113236.01 -181.02477 -181.02477 Loop time of 19.7331 on 1 procs for 1000 steps with 2000 atoms Performance: 4.378 ns/day, 5.481 hours/ns, 50.676 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.374 | 19.374 | 19.374 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16492 | 0.16492 | 0.16492 | 0.0 | 0.84 Other | | 0.03501 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10674 ave 10674 max 10674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277156 Ave neighs/atom = 638.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.423721778746, Press = 0.578463491553331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7484.1137 -7484.1137 -7551.6106 -7551.6106 261.21984 261.21984 113236.01 113236.01 -181.02477 -181.02477 24000 -7481.5849 -7481.5849 -7551.7635 -7551.7635 271.5985 271.5985 113174.16 113174.16 399.1445 399.1445 Loop time of 19.6913 on 1 procs for 1000 steps with 2000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.784 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.389 | 19.389 | 19.389 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.81 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12854 | 0.12854 | 0.12854 | 0.0 | 0.65 Other | | 0.01484 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27558e+06 ave 1.27558e+06 max 1.27558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275584 Ave neighs/atom = 637.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.310912764136, Press = 0.434168646317833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7481.5849 -7481.5849 -7551.7635 -7551.7635 271.5985 271.5985 113174.16 113174.16 399.1445 399.1445 25000 -7480.2035 -7480.2035 -7552.4591 -7552.4591 279.63651 279.63651 113118.08 113118.08 671.63374 671.63374 Loop time of 18.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 4.677 ns/day, 5.132 hours/ns, 54.132 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.209 | 18.209 | 18.209 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078236 | 0.078236 | 0.078236 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.93 Other | | 0.01481 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10678 ave 10678 max 10678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27643e+06 ave 1.27643e+06 max 1.27643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276432 Ave neighs/atom = 638.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.405699716768, Press = 0.161178665710062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7480.2035 -7480.2035 -7552.4591 -7552.4591 279.63651 279.63651 113118.08 113118.08 671.63374 671.63374 26000 -7479.5759 -7479.5759 -7552.0346 -7552.0346 280.42266 280.42266 113157.37 113157.37 495.64127 495.64127 Loop time of 18.839 on 1 procs for 1000 steps with 2000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.081 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097932 | 0.097932 | 0.097932 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 1.02 Other | | 0.03478 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27737e+06 ave 1.27737e+06 max 1.27737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277368 Ave neighs/atom = 638.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.427469201953, Press = 0.383649935190053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7479.5759 -7479.5759 -7552.0346 -7552.0346 280.42266 280.42266 113157.37 113157.37 495.64127 495.64127 27000 -7481.0084 -7481.0084 -7552.0003 -7552.0003 274.7461 274.7461 113213.03 113213.03 38.736349 38.736349 Loop time of 19.2206 on 1 procs for 1000 steps with 2000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.826 | 18.826 | 18.826 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23126 | 0.23126 | 0.23126 | 0.0 | 1.20 Other | | 0.03489 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276732 Ave neighs/atom = 638.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.442358120588, Press = -0.396368042902592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7481.0084 -7481.0084 -7552.0003 -7552.0003 274.7461 274.7461 113213.03 113213.03 38.736349 38.736349 28000 -7476.3834 -7476.3834 -7548.8819 -7548.8819 280.57644 280.57644 113288.95 113288.95 -345.9831 -345.9831 Loop time of 19.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.348 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098052 | 0.098052 | 0.098052 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21087 | 0.21087 | 0.21087 | 0.0 | 1.08 Other | | 0.05523 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27571e+06 ave 1.27571e+06 max 1.27571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275708 Ave neighs/atom = 637.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490569274784, Press = -0.0291055203545173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7476.3834 -7476.3834 -7548.8819 -7548.8819 280.57644 280.57644 113288.95 113288.95 -345.9831 -345.9831 29000 -7483.1319 -7483.1319 -7552.2528 -7552.2528 267.50525 267.50525 113271.94 113271.94 -464.75929 -464.75929 Loop time of 19.1238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.518 ns/day, 5.312 hours/ns, 52.291 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09791 | 0.09791 | 0.09791 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21193 | 0.21193 | 0.21193 | 0.0 | 1.11 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27507e+06 ave 1.27507e+06 max 1.27507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275072 Ave neighs/atom = 637.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522350197246, Press = 0.395362919524593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7483.1319 -7483.1319 -7552.2528 -7552.2528 267.50525 267.50525 113271.94 113271.94 -464.75929 -464.75929 30000 -7477.6612 -7477.6612 -7548.4012 -7548.4012 273.77129 273.77129 113251.59 113251.59 -114.0995 -114.0995 Loop time of 18.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.797 ns/day, 5.003 hours/ns, 55.518 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.668 | 17.668 | 17.668 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13843 | 0.13843 | 0.13843 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17096 | 0.17096 | 0.17096 | 0.0 | 0.95 Other | | 0.03497 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27566e+06 ave 1.27566e+06 max 1.27566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275656 Ave neighs/atom = 637.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.559750759782, Press = 0.454741340300675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7477.6612 -7477.6612 -7548.4012 -7548.4012 273.77129 273.77129 113251.59 113251.59 -114.0995 -114.0995 31000 -7481.5745 -7481.5745 -7551.6818 -7551.6818 271.32244 271.32244 113203.27 113203.27 119.87707 119.87707 Loop time of 17.6973 on 1 procs for 1000 steps with 2000 atoms Performance: 4.882 ns/day, 4.916 hours/ns, 56.506 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097527 | 0.097527 | 0.097527 | 0.0 | 0.55 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.87 Other | | 0.03459 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27561e+06 ave 1.27561e+06 max 1.27561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275610 Ave neighs/atom = 637.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.595108050942, Press = 0.186196976545965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7481.5745 -7481.5745 -7551.6818 -7551.6818 271.32244 271.32244 113203.27 113203.27 119.87707 119.87707 32000 -7479.1838 -7479.1838 -7548.5586 -7548.5586 268.48788 268.48788 113324.94 113324.94 -613.06303 -613.06303 Loop time of 19.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.302 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.856 | 18.856 | 18.856 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098739 | 0.098739 | 0.098739 | 0.0 | 0.52 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.79 Other | | 0.01477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2764e+06 ave 1.2764e+06 max 1.2764e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276402 Ave neighs/atom = 638.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.653998749831, Press = -0.0053522979536612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7479.1838 -7479.1838 -7548.5586 -7548.5586 268.48788 268.48788 113324.94 113324.94 -613.06303 -613.06303 33000 -7481.4554 -7481.4554 -7551.16 -7551.16 269.76383 269.76383 113377.15 113377.15 -1177.6563 -1177.6563 Loop time of 18.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.607 ns/day, 5.209 hours/ns, 53.325 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18806 | 0.18806 | 0.18806 | 0.0 | 1.00 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 1.07 Other | | 0.01461 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27491e+06 ave 1.27491e+06 max 1.27491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274910 Ave neighs/atom = 637.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.701934362261, Press = 0.0159445515335787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7481.4554 -7481.4554 -7551.16 -7551.16 269.76383 269.76383 113377.15 113377.15 -1177.6563 -1177.6563 34000 -7479.1072 -7479.1072 -7551.6626 -7551.6626 280.7968 280.7968 113424.5 113424.5 -1556.673 -1556.673 Loop time of 19.5002 on 1 procs for 1000 steps with 2000 atoms Performance: 4.431 ns/day, 5.417 hours/ns, 51.281 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.997 | 18.997 | 18.997 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17817 | 0.17817 | 0.17817 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31041 | 0.31041 | 0.31041 | 0.0 | 1.59 Other | | 0.01481 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27441e+06 ave 1.27441e+06 max 1.27441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274410 Ave neighs/atom = 637.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.697816438696, Press = 0.379401373516072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7479.1072 -7479.1072 -7551.6626 -7551.6626 280.7968 280.7968 113424.5 113424.5 -1556.673 -1556.673 35000 -7481.1389 -7481.1389 -7551.0721 -7551.0721 270.64869 270.64869 113259.84 113259.84 -312.88036 -312.88036 Loop time of 19.5802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.413 ns/day, 5.439 hours/ns, 51.072 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19083 | 0.19083 | 0.19083 | 0.0 | 0.97 Other | | 0.01466 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27405e+06 ave 1.27405e+06 max 1.27405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1274048 Ave neighs/atom = 637.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.606774837814, Press = 0.61277377440445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7481.1389 -7481.1389 -7551.0721 -7551.0721 270.64869 270.64869 113259.84 113259.84 -312.88036 -312.88036 36000 -7480.5466 -7480.5466 -7553.7864 -7553.7864 283.44525 283.44525 113140.13 113140.13 443.78298 443.78298 Loop time of 19.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 4.532 ns/day, 5.296 hours/ns, 52.451 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.89 Other | | 0.01471 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27524e+06 ave 1.27524e+06 max 1.27524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275244 Ave neighs/atom = 637.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.590554938441, Press = 0.783875616307618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7480.5466 -7480.5466 -7553.7864 -7553.7864 283.44525 283.44525 113140.13 113140.13 443.78298 443.78298 37000 -7481.221 -7481.221 -7551.4195 -7551.4195 271.6755 271.6755 113159.06 113159.06 479.31092 479.31092 Loop time of 18.5652 on 1 procs for 1000 steps with 2000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.864 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.111 | 18.111 | 18.111 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 1.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.35 Other | | 0.0149 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27701e+06 ave 1.27701e+06 max 1.27701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277010 Ave neighs/atom = 638.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.507177395392, Press = 0.458085774908511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7481.221 -7481.221 -7551.4195 -7551.4195 271.6755 271.6755 113159.06 113159.06 479.31092 479.31092 38000 -7482.3209 -7482.3209 -7551.7492 -7551.7492 268.69441 268.69441 113113.62 113113.62 760.76509 760.76509 Loop time of 17.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.814 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.226 | 17.226 | 17.226 | 0.0 | 97.87 Neigh | 0.04993 | 0.04993 | 0.04993 | 0.0 | 0.28 Comm | 0.13778 | 0.13778 | 0.13778 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.76 Other | | 0.05457 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2754e+06 ave 1.2754e+06 max 1.2754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275404 Ave neighs/atom = 637.702 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.497930658452, Press = 0.520094768226867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7482.3209 -7482.3209 -7551.7492 -7551.7492 268.69441 268.69441 113113.62 113113.62 760.76509 760.76509 39000 -7479.2917 -7479.2917 -7551.8994 -7551.8994 280.99952 280.99952 113149.53 113149.53 479.17655 479.17655 Loop time of 16.1402 on 1 procs for 1000 steps with 2000 atoms Performance: 5.353 ns/day, 4.483 hours/ns, 61.957 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057881 | 0.057881 | 0.057881 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.87 Other | | 0.01531 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10688 ave 10688 max 10688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276956 Ave neighs/atom = 638.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.463205145435, Press = 0.12214045137789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7479.2917 -7479.2917 -7551.8994 -7551.8994 280.99952 280.99952 113149.53 113149.53 479.17655 479.17655 40000 -7481.0064 -7481.0064 -7552.2992 -7552.2992 275.91076 275.91076 113248.34 113248.34 -287.90564 -287.90564 Loop time of 17.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 4.958 ns/day, 4.841 hours/ns, 57.386 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058021 | 0.058021 | 0.058021 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13086 | 0.13086 | 0.13086 | 0.0 | 0.75 Other | | 0.01468 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27671e+06 ave 1.27671e+06 max 1.27671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276708 Ave neighs/atom = 638.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.393953269307, Press = 0.274227163377973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7481.0064 -7481.0064 -7552.2992 -7552.2992 275.91076 275.91076 113248.34 113248.34 -287.90564 -287.90564 41000 -7481.5864 -7481.5864 -7552.6457 -7552.6457 275.00656 275.00656 113343.66 113343.66 -1018.8922 -1018.8922 Loop time of 18.5517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.657 ns/day, 5.153 hours/ns, 53.903 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.273 | 18.273 | 18.273 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098105 | 0.098105 | 0.098105 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.89 Other | | 0.01496 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10660 ave 10660 max 10660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27615e+06 ave 1.27615e+06 max 1.27615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276146 Ave neighs/atom = 638.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.358407194165, Press = 0.188049180430366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7481.5864 -7481.5864 -7552.6457 -7552.6457 275.00656 275.00656 113343.66 113343.66 -1018.8922 -1018.8922 42000 -7480.765 -7480.765 -7550.0435 -7550.0435 268.11532 268.11532 113209.97 113209.97 200.97525 200.97525 Loop time of 19.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 4.455 ns/day, 5.387 hours/ns, 51.564 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.071 | 19.071 | 19.071 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11726 | 0.11726 | 0.11726 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19046 | 0.19046 | 0.19046 | 0.0 | 0.98 Other | | 0.01473 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27519e+06 ave 1.27519e+06 max 1.27519e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275186 Ave neighs/atom = 637.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.295463124314, Press = 0.384509733447836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7480.765 -7480.765 -7550.0435 -7550.0435 268.11532 268.11532 113209.97 113209.97 200.97525 200.97525 43000 -7482.2096 -7482.2096 -7553.1777 -7553.1777 274.65412 274.65412 113172.39 113172.39 257.48078 257.48078 Loop time of 19.3451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.466 ns/day, 5.374 hours/ns, 51.693 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.88 Other | | 0.05472 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2765e+06 ave 1.2765e+06 max 1.2765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276502 Ave neighs/atom = 638.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.264146563848, Press = 0.432693298276587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7482.2096 -7482.2096 -7553.1777 -7553.1777 274.65412 274.65412 113172.39 113172.39 257.48078 257.48078 44000 -7478.3131 -7478.3131 -7551.7055 -7551.7055 284.03633 284.03633 113231.71 113231.71 -90.660707 -90.660707 Loop time of 19.3968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.555 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11818 | 0.11818 | 0.11818 | 0.0 | 0.61 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19117 | 0.19117 | 0.19117 | 0.0 | 0.99 Other | | 0.03486 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276726 Ave neighs/atom = 638.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.249511894003, Press = 0.259919374799769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7478.3131 -7478.3131 -7551.7055 -7551.7055 284.03633 284.03633 113231.71 113231.71 -90.660707 -90.660707 45000 -7482.4699 -7482.4699 -7550.6698 -7550.6698 263.94077 263.94077 113252.34 113252.34 -259.36488 -259.36488 Loop time of 17.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 5.048 ns/day, 4.754 hours/ns, 58.427 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.731 | 16.731 | 16.731 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097761 | 0.097761 | 0.097761 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25213 | 0.25213 | 0.25213 | 0.0 | 1.47 Other | | 0.03463 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27595e+06 ave 1.27595e+06 max 1.27595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275948 Ave neighs/atom = 637.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247806696, Press = 0.383586845395963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7482.4699 -7482.4699 -7550.6698 -7550.6698 263.94077 263.94077 113252.34 113252.34 -259.36488 -259.36488 46000 -7479.6237 -7479.6237 -7552.1784 -7552.1784 280.7942 280.7942 113242.3 113242.3 -205.05597 -205.05597 Loop time of 17.9389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.745 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.576 | 17.576 | 17.576 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097774 | 0.097774 | 0.097774 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23036 | 0.23036 | 0.23036 | 0.0 | 1.28 Other | | 0.03491 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27548e+06 ave 1.27548e+06 max 1.27548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275478 Ave neighs/atom = 637.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.227414127723, Press = 0.61634669335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7479.6237 -7479.6237 -7552.1784 -7552.1784 280.7942 280.7942 113242.3 113242.3 -205.05597 -205.05597 47000 -7483.6278 -7483.6278 -7553.5929 -7553.5929 270.77211 270.77211 113143.54 113143.54 395.9617 395.9617 Loop time of 18.0133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.515 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.799 | 17.799 | 17.799 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088983 | 0.088983 | 0.088983 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.61 Other | | 0.01479 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27578e+06 ave 1.27578e+06 max 1.27578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1275782 Ave neighs/atom = 637.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.165436206657, Press = 0.339211713465724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7483.6278 -7483.6278 -7553.5929 -7553.5929 270.77211 270.77211 113143.54 113143.54 395.9617 395.9617 48000 -7479.243 -7479.243 -7551.477 -7551.477 279.55315 279.55315 113190.22 113190.22 271.83575 271.83575 Loop time of 18.5461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.659 ns/day, 5.152 hours/ns, 53.920 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078033 | 0.078033 | 0.078033 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.81 Other | | 0.05469 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10648 ave 10648 max 10648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27689e+06 ave 1.27689e+06 max 1.27689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276888 Ave neighs/atom = 638.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 113227.587494472 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0