# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.910130411386494*${_u_distance} variable latticeconst_converted equal 4.910130411386494*1 lattice fcc ${latticeconst_converted} lattice fcc 4.91013041138649 Lattice spacing in x,y,z = 4.91013 4.91013 4.91013 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.1013 49.1013 49.1013) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473022 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005 pair_coeff * * Pb mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 118380.203162757 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 118380.203162757/(1*1*${_u_distance}) variable V0_metal equal 118380.203162757/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 118380.203162757*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 118380.203162757 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.77721 ghost atom cutoff = 7.77721 binsize = 3.8886, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.77721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7989.1407 -7989.1407 -8119.9968 -8119.9968 253.15 253.15 118380.2 118380.2 1180.6909 1180.6909 1000 -7876.6264 -7876.6264 -8000.7221 -8000.7221 240.0716 240.0716 121020.76 121020.76 273.19802 273.19802 Loop time of 8.83548 on 1 procs for 1000 steps with 4000 atoms Performance: 9.779 ns/day, 2.454 hours/ns, 113.180 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4569 | 8.4569 | 8.4569 | 0.0 | 95.72 Neigh | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.24 Comm | 0.06005 | 0.06005 | 0.06005 | 0.0 | 0.68 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | 0.25777 | 0.0 | 2.92 Other | | 0.03973 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255974 ave 255974 max 255974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255974 Ave neighs/atom = 63.9935 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7876.6264 -7876.6264 -8000.7221 -8000.7221 240.0716 240.0716 121020.76 121020.76 273.19802 273.19802 2000 -7880.7528 -7880.7528 -8012.795 -8012.795 255.44465 255.44465 120951.07 120951.07 -133.16664 -133.16664 Loop time of 9.83662 on 1 procs for 1000 steps with 4000 atoms Performance: 8.784 ns/day, 2.732 hours/ns, 101.661 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.262 | 9.262 | 9.262 | 0.0 | 94.16 Neigh | 0.071631 | 0.071631 | 0.071631 | 0.0 | 0.73 Comm | 0.090675 | 0.090675 | 0.090675 | 0.0 | 0.92 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3722 | 0.3722 | 0.3722 | 0.0 | 3.78 Other | | 0.04004 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5805 ave 5805 max 5805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255532 ave 255532 max 255532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255532 Ave neighs/atom = 63.883 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7880.7528 -7880.7528 -8012.795 -8012.795 255.44465 255.44465 120951.07 120951.07 -133.16664 -133.16664 3000 -7883.5553 -7883.5553 -8012.5467 -8012.5467 249.5425 249.5425 120937.19 120937.19 -53.799377 -53.799377 Loop time of 9.78419 on 1 procs for 1000 steps with 4000 atoms Performance: 8.831 ns/day, 2.718 hours/ns, 102.206 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1946 | 9.1946 | 9.1946 | 0.0 | 93.97 Neigh | 0.069522 | 0.069522 | 0.069522 | 0.0 | 0.71 Comm | 0.072876 | 0.072876 | 0.072876 | 0.0 | 0.74 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.37789 | 0.37789 | 0.37789 | 0.0 | 3.86 Other | | 0.06928 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255166 ave 255166 max 255166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255166 Ave neighs/atom = 63.7915 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7883.5553 -7883.5553 -8012.5467 -8012.5467 249.5425 249.5425 120937.19 120937.19 -53.799377 -53.799377 4000 -7876.4202 -7876.4202 -8007.978 -8007.978 254.50757 254.50757 120993.98 120993.98 -76.59711 -76.59711 Loop time of 9.94023 on 1 procs for 1000 steps with 4000 atoms Performance: 8.692 ns/day, 2.761 hours/ns, 100.601 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4638 | 9.4638 | 9.4638 | 0.0 | 95.21 Neigh | 0.051369 | 0.051369 | 0.051369 | 0.0 | 0.52 Comm | 0.081014 | 0.081014 | 0.081014 | 0.0 | 0.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 3.06 Other | | 0.03999 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255350 ave 255350 max 255350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255350 Ave neighs/atom = 63.8375 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7876.4202 -7876.4202 -8007.978 -8007.978 254.50757 254.50757 120993.98 120993.98 -76.59711 -76.59711 5000 -7879.1568 -7879.1568 -8008.8826 -8008.8826 250.96326 250.96326 120919.25 120919.25 169.09563 169.09563 Loop time of 9.7634 on 1 procs for 1000 steps with 4000 atoms Performance: 8.849 ns/day, 2.712 hours/ns, 102.423 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3246 | 9.3246 | 9.3246 | 0.0 | 95.51 Neigh | 0.070295 | 0.070295 | 0.070295 | 0.0 | 0.72 Comm | 0.080356 | 0.080356 | 0.080356 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24842 | 0.24842 | 0.24842 | 0.0 | 2.54 Other | | 0.03972 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5816 ave 5816 max 5816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255348 ave 255348 max 255348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255348 Ave neighs/atom = 63.837 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.502441411356, Press = 129.363270951581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7879.1568 -7879.1568 -8008.8826 -8008.8826 250.96326 250.96326 120919.25 120919.25 169.09563 169.09563 6000 -7878.8611 -7878.8611 -8009.5013 -8009.5013 252.73221 252.73221 121072.77 121072.77 -614.65166 -614.65166 Loop time of 9.87019 on 1 procs for 1000 steps with 4000 atoms Performance: 8.754 ns/day, 2.742 hours/ns, 101.315 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3807 | 9.3807 | 9.3807 | 0.0 | 95.04 Neigh | 0.068428 | 0.068428 | 0.068428 | 0.0 | 0.69 Comm | 0.10101 | 0.10101 | 0.10101 | 0.0 | 1.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27998 | 0.27998 | 0.27998 | 0.0 | 2.84 Other | | 0.04007 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5806 ave 5806 max 5806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254776 ave 254776 max 254776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254776 Ave neighs/atom = 63.694 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.259442811185, Press = 16.8485628394397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7878.8611 -7878.8611 -8009.5013 -8009.5013 252.73221 252.73221 121072.77 121072.77 -614.65166 -614.65166 7000 -7876.9346 -7876.9346 -8009.2643 -8009.2643 256.0007 256.0007 121090.4 121090.4 -495.51843 -495.51843 Loop time of 9.95273 on 1 procs for 1000 steps with 4000 atoms Performance: 8.681 ns/day, 2.765 hours/ns, 100.475 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2493 | 9.2493 | 9.2493 | 0.0 | 92.93 Neigh | 0.051967 | 0.051967 | 0.051967 | 0.0 | 0.52 Comm | 0.12097 | 0.12097 | 0.12097 | 0.0 | 1.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45953 | 0.45953 | 0.45953 | 0.0 | 4.62 Other | | 0.07093 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5814 ave 5814 max 5814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254724 ave 254724 max 254724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254724 Ave neighs/atom = 63.681 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.238375197493, Press = -8.12646840962005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7876.9346 -7876.9346 -8009.2643 -8009.2643 256.0007 256.0007 121090.4 121090.4 -495.51843 -495.51843 8000 -7878.0771 -7878.0771 -8008.986 -8008.986 253.25211 253.25211 120911.68 120911.68 284.45658 284.45658 Loop time of 9.57593 on 1 procs for 1000 steps with 4000 atoms Performance: 9.023 ns/day, 2.660 hours/ns, 104.429 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1009 | 9.1009 | 9.1009 | 0.0 | 95.04 Neigh | 0.050173 | 0.050173 | 0.050173 | 0.0 | 0.52 Comm | 0.08028 | 0.08028 | 0.08028 | 0.0 | 0.84 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28441 | 0.28441 | 0.28441 | 0.0 | 2.97 Other | | 0.06009 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5806 ave 5806 max 5806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255292 ave 255292 max 255292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255292 Ave neighs/atom = 63.823 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.92816652425, Press = -0.583526650447836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7878.0771 -7878.0771 -8008.986 -8008.986 253.25211 253.25211 120911.68 120911.68 284.45658 284.45658 9000 -7883.8078 -7883.8078 -8011.6863 -8011.6863 247.38973 247.38973 120907.43 120907.43 25.561151 25.561151 Loop time of 9.89976 on 1 procs for 1000 steps with 4000 atoms Performance: 8.727 ns/day, 2.750 hours/ns, 101.013 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4722 | 9.4722 | 9.4722 | 0.0 | 95.68 Neigh | 0.051515 | 0.051515 | 0.051515 | 0.0 | 0.52 Comm | 0.059985 | 0.059985 | 0.059985 | 0.0 | 0.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26711 | 0.26711 | 0.26711 | 0.0 | 2.70 Other | | 0.04893 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255636 ave 255636 max 255636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255636 Ave neighs/atom = 63.909 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.899197840415, Press = 2.61732393942668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7883.8078 -7883.8078 -8011.6863 -8011.6863 247.38973 247.38973 120907.43 120907.43 25.561151 25.561151 10000 -7877.9033 -7877.9033 -8009.8708 -8009.8708 255.30012 255.30012 120959.27 120959.27 -69.008945 -69.008945 Loop time of 9.80689 on 1 procs for 1000 steps with 4000 atoms Performance: 8.810 ns/day, 2.724 hours/ns, 101.969 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3051 | 9.3051 | 9.3051 | 0.0 | 94.88 Neigh | 0.067068 | 0.067068 | 0.067068 | 0.0 | 0.68 Comm | 0.060506 | 0.060506 | 0.060506 | 0.0 | 0.62 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33447 | 0.33447 | 0.33447 | 0.0 | 3.41 Other | | 0.03966 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255680 ave 255680 max 255680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255680 Ave neighs/atom = 63.92 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929863514196, Press = -0.00824003841071022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7877.9033 -7877.9033 -8009.8708 -8009.8708 255.30012 255.30012 120959.27 120959.27 -69.008945 -69.008945 11000 -7880.1307 -7880.1307 -8011.2006 -8011.2006 253.56346 253.56346 120879.29 120879.29 269.64797 269.64797 Loop time of 8.922 on 1 procs for 1000 steps with 4000 atoms Performance: 9.684 ns/day, 2.478 hours/ns, 112.082 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5099 | 8.5099 | 8.5099 | 0.0 | 95.38 Neigh | 0.052278 | 0.052278 | 0.052278 | 0.0 | 0.59 Comm | 0.06402 | 0.06402 | 0.06402 | 0.0 | 0.72 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25595 | 0.25595 | 0.25595 | 0.0 | 2.87 Other | | 0.03982 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5825 ave 5825 max 5825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254924 ave 254924 max 254924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254924 Ave neighs/atom = 63.731 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.049317540657, Press = -0.730305965122433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7880.1307 -7880.1307 -8011.2006 -8011.2006 253.56346 253.56346 120879.29 120879.29 269.64797 269.64797 12000 -7879.9792 -7879.9792 -8010.9058 -8010.9058 253.28652 253.28652 120748.27 120748.27 859.74855 859.74855 Loop time of 9.79381 on 1 procs for 1000 steps with 4000 atoms Performance: 8.822 ns/day, 2.721 hours/ns, 102.105 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3603 | 9.3603 | 9.3603 | 0.0 | 95.57 Neigh | 0.070079 | 0.070079 | 0.070079 | 0.0 | 0.72 Comm | 0.040063 | 0.040063 | 0.040063 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28337 | 0.28337 | 0.28337 | 0.0 | 2.89 Other | | 0.03997 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5799 ave 5799 max 5799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254466 ave 254466 max 254466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254466 Ave neighs/atom = 63.6165 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151872245458, Press = 2.82883219069538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7879.9792 -7879.9792 -8010.9058 -8010.9058 253.28652 253.28652 120748.27 120748.27 859.74855 859.74855 13000 -7886.1735 -7886.1735 -8012.9222 -8012.9222 245.20383 245.20383 120974.56 120974.56 -398.89074 -398.89074 Loop time of 9.79914 on 1 procs for 1000 steps with 4000 atoms Performance: 8.817 ns/day, 2.722 hours/ns, 102.050 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1748 | 9.1748 | 9.1748 | 0.0 | 93.63 Neigh | 0.071518 | 0.071518 | 0.071518 | 0.0 | 0.73 Comm | 0.099192 | 0.099192 | 0.099192 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4137 | 0.4137 | 0.4137 | 0.0 | 4.22 Other | | 0.03992 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826 ave 5826 max 5826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255380 ave 255380 max 255380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255380 Ave neighs/atom = 63.845 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.996458373321, Press = 2.14013297085259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7886.1735 -7886.1735 -8012.9222 -8012.9222 245.20383 245.20383 120974.56 120974.56 -398.89074 -398.89074 14000 -7885.2811 -7885.2811 -8013.0666 -8013.0666 247.20977 247.20977 120962.36 120962.36 -225.04137 -225.04137 Loop time of 9.83898 on 1 procs for 1000 steps with 4000 atoms Performance: 8.781 ns/day, 2.733 hours/ns, 101.637 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3524 | 9.3524 | 9.3524 | 0.0 | 95.05 Neigh | 0.071609 | 0.071609 | 0.071609 | 0.0 | 0.73 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29387 | 0.29387 | 0.29387 | 0.0 | 2.99 Other | | 0.0197 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255502 ave 255502 max 255502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255502 Ave neighs/atom = 63.8755 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942373068198, Press = -0.585565145040221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7885.2811 -7885.2811 -8013.0666 -8013.0666 247.20977 247.20977 120962.36 120962.36 -225.04137 -225.04137 15000 -7879.6552 -7879.6552 -8011.7883 -8011.7883 255.62052 255.62052 120874.51 120874.51 262.21001 262.21001 Loop time of 10.0549 on 1 procs for 1000 steps with 4000 atoms Performance: 8.593 ns/day, 2.793 hours/ns, 99.454 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5397 | 9.5397 | 9.5397 | 0.0 | 94.88 Neigh | 0.050203 | 0.050203 | 0.050203 | 0.0 | 0.50 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 1.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32545 | 0.32545 | 0.32545 | 0.0 | 3.24 Other | | 0.02427 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255228 ave 255228 max 255228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255228 Ave neighs/atom = 63.807 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.827749691497, Press = -0.667835613478049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7879.6552 -7879.6552 -8011.7883 -8011.7883 255.62052 255.62052 120874.51 120874.51 262.21001 262.21001 16000 -7880.812 -7880.812 -8012.8545 -8012.8545 255.44517 255.44517 120879.78 120879.78 224.79689 224.79689 Loop time of 9.8397 on 1 procs for 1000 steps with 4000 atoms Performance: 8.781 ns/day, 2.733 hours/ns, 101.629 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2935 | 9.2935 | 9.2935 | 0.0 | 94.45 Neigh | 0.07087 | 0.07087 | 0.07087 | 0.0 | 0.72 Comm | 0.08059 | 0.08059 | 0.08059 | 0.0 | 0.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37469 | 0.37469 | 0.37469 | 0.0 | 3.81 Other | | 0.02001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826 ave 5826 max 5826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255378 ave 255378 max 255378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255378 Ave neighs/atom = 63.8445 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.790697157245, Press = 1.02638160435266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7880.812 -7880.812 -8012.8545 -8012.8545 255.44517 255.44517 120879.78 120879.78 224.79689 224.79689 17000 -7881.2967 -7881.2967 -8011.0865 -8011.0865 251.08717 251.08717 120948.18 120948.18 -124.0584 -124.0584 Loop time of 8.15912 on 1 procs for 1000 steps with 4000 atoms Performance: 10.589 ns/day, 2.266 hours/ns, 122.562 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7418 | 7.7418 | 7.7418 | 0.0 | 94.89 Neigh | 0.051968 | 0.051968 | 0.051968 | 0.0 | 0.64 Comm | 0.0608 | 0.0608 | 0.0608 | 0.0 | 0.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26447 | 0.26447 | 0.26447 | 0.0 | 3.24 Other | | 0.04001 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5821 ave 5821 max 5821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255372 ave 255372 max 255372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255372 Ave neighs/atom = 63.843 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.864241657142, Press = 0.311415135747489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7881.2967 -7881.2967 -8011.0865 -8011.0865 251.08717 251.08717 120948.18 120948.18 -124.0584 -124.0584 18000 -7882.0681 -7882.0681 -8010.7366 -8010.7366 248.91805 248.91805 120938.88 120938.88 -23.849571 -23.849571 Loop time of 9.42399 on 1 procs for 1000 steps with 4000 atoms Performance: 9.168 ns/day, 2.618 hours/ns, 106.112 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9494 | 8.9494 | 8.9494 | 0.0 | 94.96 Neigh | 0.070727 | 0.070727 | 0.070727 | 0.0 | 0.75 Comm | 0.060491 | 0.060491 | 0.060491 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3035 | 0.3035 | 0.3035 | 0.0 | 3.22 Other | | 0.03981 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5826 ave 5826 max 5826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255812 ave 255812 max 255812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255812 Ave neighs/atom = 63.953 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.822142714995, Press = -0.451913551670344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7882.0681 -7882.0681 -8010.7366 -8010.7366 248.91805 248.91805 120938.88 120938.88 -23.849571 -23.849571 19000 -7882.4619 -7882.4619 -8010.7305 -8010.7305 248.14437 248.14437 120889.6 120889.6 145.64467 145.64467 Loop time of 7.7383 on 1 procs for 1000 steps with 4000 atoms Performance: 11.165 ns/day, 2.150 hours/ns, 129.227 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3131 | 7.3131 | 7.3131 | 0.0 | 94.51 Neigh | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.67 Comm | 0.039944 | 0.039944 | 0.039944 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2939 | 0.2939 | 0.2939 | 0.0 | 3.80 Other | | 0.03963 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255470 ave 255470 max 255470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255470 Ave neighs/atom = 63.8675 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.807175037723, Press = 0.440972701782323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7882.4619 -7882.4619 -8010.7305 -8010.7305 248.14437 248.14437 120889.6 120889.6 145.64467 145.64467 20000 -7878.7223 -7878.7223 -8009.5822 -8009.5822 253.15725 253.15725 121002.71 121002.71 -175.81164 -175.81164 Loop time of 8.03729 on 1 procs for 1000 steps with 4000 atoms Performance: 10.750 ns/day, 2.233 hours/ns, 124.420 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6304 | 7.6304 | 7.6304 | 0.0 | 94.94 Neigh | 0.04976 | 0.04976 | 0.04976 | 0.0 | 0.62 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27301 | 0.27301 | 0.27301 | 0.0 | 3.40 Other | | 0.04373 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5800 ave 5800 max 5800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255242 ave 255242 max 255242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255242 Ave neighs/atom = 63.8105 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.762780159633, Press = 0.820280868350461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7878.7223 -7878.7223 -8009.5822 -8009.5822 253.15725 253.15725 121002.71 121002.71 -175.81164 -175.81164 21000 -7877.6473 -7877.6473 -8008.687 -8008.687 253.50515 253.50515 121126.81 121126.81 -776.3982 -776.3982 Loop time of 7.87964 on 1 procs for 1000 steps with 4000 atoms Performance: 10.965 ns/day, 2.189 hours/ns, 126.909 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4031 | 7.4031 | 7.4031 | 0.0 | 93.95 Neigh | 0.070408 | 0.070408 | 0.070408 | 0.0 | 0.89 Comm | 0.072008 | 0.072008 | 0.072008 | 0.0 | 0.91 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.2543 | 0.2543 | 0.2543 | 0.0 | 3.23 Other | | 0.07973 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5807 ave 5807 max 5807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254930 ave 254930 max 254930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254930 Ave neighs/atom = 63.7325 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.772279373029, Press = -0.483168389667823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7877.6473 -7877.6473 -8008.687 -8008.687 253.50515 253.50515 121126.81 121126.81 -776.3982 -776.3982 22000 -7878.3153 -7878.3153 -8008.6605 -8008.6605 252.16156 252.16156 120924.55 120924.55 214.78871 214.78871 Loop time of 6.68421 on 1 procs for 1000 steps with 4000 atoms Performance: 12.926 ns/day, 1.857 hours/ns, 149.606 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3035 | 6.3035 | 6.3035 | 0.0 | 94.31 Neigh | 0.050822 | 0.050822 | 0.050822 | 0.0 | 0.76 Comm | 0.040137 | 0.040137 | 0.040137 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2698 | 0.2698 | 0.2698 | 0.0 | 4.04 Other | | 0.01986 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5801 ave 5801 max 5801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255308 ave 255308 max 255308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255308 Ave neighs/atom = 63.827 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.779851483815, Press = -0.940540023042568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7878.3153 -7878.3153 -8008.6605 -8008.6605 252.16156 252.16156 120924.55 120924.55 214.78871 214.78871 23000 -7874.0095 -7874.0095 -8008.2389 -8008.2389 259.67596 259.67596 120868.24 120868.24 477.51289 477.51289 Loop time of 8.74813 on 1 procs for 1000 steps with 4000 atoms Performance: 9.876 ns/day, 2.430 hours/ns, 114.310 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3637 | 8.3637 | 8.3637 | 0.0 | 95.61 Neigh | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.71 Comm | 0.040412 | 0.040412 | 0.040412 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24236 | 0.24236 | 0.24236 | 0.0 | 2.77 Other | | 0.03993 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5823 ave 5823 max 5823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254858 ave 254858 max 254858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254858 Ave neighs/atom = 63.7145 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845136359997, Press = 0.75184748418147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7874.0095 -7874.0095 -8008.2389 -8008.2389 259.67596 259.67596 120868.24 120868.24 477.51289 477.51289 24000 -7878.0326 -7878.0326 -8007.1207 -8007.1207 249.72956 249.72956 121057.54 121057.54 -296.89193 -296.89193 Loop time of 7.41706 on 1 procs for 1000 steps with 4000 atoms Performance: 11.649 ns/day, 2.060 hours/ns, 134.824 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0235 | 7.0235 | 7.0235 | 0.0 | 94.69 Neigh | 0.03214 | 0.03214 | 0.03214 | 0.0 | 0.43 Comm | 0.06029 | 0.06029 | 0.06029 | 0.0 | 0.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26141 | 0.26141 | 0.26141 | 0.0 | 3.52 Other | | 0.03972 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255006 ave 255006 max 255006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255006 Ave neighs/atom = 63.7515 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.908660233098, Press = 0.544483919603984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7878.0326 -7878.0326 -8007.1207 -8007.1207 249.72956 249.72956 121057.54 121057.54 -296.89193 -296.89193 25000 -7878.1737 -7878.1737 -8010.1837 -8010.1837 255.38229 255.38229 121022.53 121022.53 -323.88217 -323.88217 Loop time of 7.59683 on 1 procs for 1000 steps with 4000 atoms Performance: 11.373 ns/day, 2.110 hours/ns, 131.634 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1423 | 7.1423 | 7.1423 | 0.0 | 94.02 Neigh | 0.049158 | 0.049158 | 0.049158 | 0.0 | 0.65 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34492 | 0.34492 | 0.34492 | 0.0 | 4.54 Other | | 0.01993 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5809 ave 5809 max 5809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255418 ave 255418 max 255418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255418 Ave neighs/atom = 63.8545 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.876533271279, Press = -0.070058359252494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7878.1737 -7878.1737 -8010.1837 -8010.1837 255.38229 255.38229 121022.53 121022.53 -323.88217 -323.88217 26000 -7877.3876 -7877.3876 -8008.5748 -8008.5748 253.79056 253.79056 120921.28 120921.28 213.34679 213.34679 Loop time of 6.6629 on 1 procs for 1000 steps with 4000 atoms Performance: 12.967 ns/day, 1.851 hours/ns, 150.085 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2302 | 6.2302 | 6.2302 | 0.0 | 93.51 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 0.76 Comm | 0.10012 | 0.10012 | 0.10012 | 0.0 | 1.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26221 | 0.26221 | 0.26221 | 0.0 | 3.94 Other | | 0.01965 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5822 ave 5822 max 5822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255386 ave 255386 max 255386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255386 Ave neighs/atom = 63.8465 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.940697088275, Press = -0.273021868767726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7877.3876 -7877.3876 -8008.5748 -8008.5748 253.79056 253.79056 120921.28 120921.28 213.34679 213.34679 27000 -7878.0476 -7878.0476 -8008.9804 -8008.9804 253.29833 253.29833 120871.84 120871.84 467.33173 467.33173 Loop time of 7.2004 on 1 procs for 1000 steps with 4000 atoms Performance: 11.999 ns/day, 2.000 hours/ns, 138.881 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8473 | 6.8473 | 6.8473 | 0.0 | 95.10 Neigh | 0.050187 | 0.050187 | 0.050187 | 0.0 | 0.70 Comm | 0.060371 | 0.060371 | 0.060371 | 0.0 | 0.84 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 3.09 Other | | 0.0197 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5813 ave 5813 max 5813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255000 ave 255000 max 255000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255000 Ave neighs/atom = 63.75 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.99551709876, Press = 0.409680933384978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7878.0476 -7878.0476 -8008.9804 -8008.9804 253.29833 253.29833 120871.84 120871.84 467.33173 467.33173 28000 -7879.9128 -7879.9128 -8009.2253 -8009.2253 250.1639 250.1639 121058.5 121058.5 -529.28249 -529.28249 Loop time of 8.13681 on 1 procs for 1000 steps with 4000 atoms Performance: 10.618 ns/day, 2.260 hours/ns, 122.898 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7208 | 7.7208 | 7.7208 | 0.0 | 94.89 Neigh | 0.050355 | 0.050355 | 0.050355 | 0.0 | 0.62 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 1.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 3.01 Other | | 0.01985 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5796 ave 5796 max 5796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255976 ave 255976 max 255976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255976 Ave neighs/atom = 63.994 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.011611076443, Press = 0.444496991535558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7879.9128 -7879.9128 -8009.2253 -8009.2253 250.1639 250.1639 121058.5 121058.5 -529.28249 -529.28249 29000 -7877.0724 -7877.0724 -8010.0824 -8010.0824 257.31692 257.31692 120998.34 120998.34 -250.51233 -250.51233 Loop time of 7.44598 on 1 procs for 1000 steps with 4000 atoms Performance: 11.604 ns/day, 2.068 hours/ns, 134.301 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.071 | 7.071 | 7.071 | 0.0 | 94.96 Neigh | 0.02823 | 0.02823 | 0.02823 | 0.0 | 0.38 Comm | 0.041007 | 0.041007 | 0.041007 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26578 | 0.26578 | 0.26578 | 0.0 | 3.57 Other | | 0.03992 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5817 ave 5817 max 5817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255010 ave 255010 max 255010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255010 Ave neighs/atom = 63.7525 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.012096644348, Press = -0.671556634066825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7877.0724 -7877.0724 -8010.0824 -8010.0824 257.31692 257.31692 120998.34 120998.34 -250.51233 -250.51233 30000 -7879.018 -7879.018 -8009.5579 -8009.5579 252.53823 252.53823 120783.57 120783.57 871.85395 871.85395 Loop time of 6.81667 on 1 procs for 1000 steps with 4000 atoms Performance: 12.675 ns/day, 1.894 hours/ns, 146.699 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4436 | 6.4436 | 6.4436 | 0.0 | 94.53 Neigh | 0.050434 | 0.050434 | 0.050434 | 0.0 | 0.74 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2625 | 0.2625 | 0.2625 | 0.0 | 3.85 Other | | 0.02005 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5815 ave 5815 max 5815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254616 ave 254616 max 254616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254616 Ave neighs/atom = 63.654 Neighbor list builds = 3 Dangerous builds = 0 if "${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" 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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 120943.730700327 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0