# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.732946127653122*${_u_distance} variable latticeconst_converted equal 4.732946127653122*1 lattice bcc ${latticeconst_converted} lattice bcc 4.73294612765312 Lattice spacing in x,y,z = 4.73295 4.73295 4.73295 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (47.3295 47.3295 47.3295) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000272036 secs variable mass_converted equal 137.327*${_u_mass} variable mass_converted equal 137.327*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ba mass 1 ${mass_converted} mass 1 137.327 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 106021.680448174 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*${_u_distance}) variable V0_metal equal 106021.680448174/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 106021.680448174*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 106021.680448174 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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) = 9.057 | 9.057 | 9.057 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30177.19 -30177.19 -30247.769 -30247.769 273.15 273.15 106021.68 106021.68 711.04822 711.04822 1000 -30401.533 -30401.533 -30515.086 -30515.086 439.46362 439.46362 105734.94 105734.94 201.94996 201.94996 Loop time of 16.043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.386 ns/day, 4.456 hours/ns, 62.333 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.699 | 15.699 | 15.699 | 0.0 | 97.86 Neigh | 0.1279 | 0.1279 | 0.1279 | 0.0 | 0.80 Comm | 0.10111 | 0.10111 | 0.10111 | 0.0 | 0.63 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.099978 | 0.099978 | 0.099978 | 0.0 | 0.62 Other | | 0.01483 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10701 ave 10701 max 10701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36333e+06 ave 1.36333e+06 max 1.36333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1363332 Ave neighs/atom = 681.666 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.06 | 9.06 | 9.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30401.533 -30401.533 -30515.086 -30515.086 439.46362 439.46362 105734.94 105734.94 201.94996 201.94996 2000 -30678.873 -30678.873 -30743.38 -30743.38 249.64883 249.64883 105336.69 105336.69 449.89928 449.89928 Loop time of 17.3828 on 1 procs for 1000 steps with 2000 atoms Performance: 4.970 ns/day, 4.829 hours/ns, 57.528 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.886 | 16.886 | 16.886 | 0.0 | 97.14 Neigh | 0.24359 | 0.24359 | 0.24359 | 0.0 | 1.40 Comm | 0.080562 | 0.080562 | 0.080562 | 0.0 | 0.46 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.80 Other | | 0.03447 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11009 ave 11009 max 11009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36771e+06 ave 1.36771e+06 max 1.36771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1367710 Ave neighs/atom = 683.855 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30678.873 -30678.873 -30743.38 -30743.38 249.64883 249.64883 105336.69 105336.69 449.89928 449.89928 3000 -30742.322 -30742.322 -30808.386 -30808.386 255.67345 255.67345 105191.31 105191.31 835.137 835.137 Loop time of 15.7493 on 1 procs for 1000 steps with 2000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.495 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.477 | 15.477 | 15.477 | 0.0 | 98.27 Neigh | 0.076866 | 0.076866 | 0.076866 | 0.0 | 0.49 Comm | 0.10184 | 0.10184 | 0.10184 | 0.0 | 0.65 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0787 | 0.0787 | 0.0787 | 0.0 | 0.50 Other | | 0.0146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11035 ave 11035 max 11035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37097e+06 ave 1.37097e+06 max 1.37097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370968 Ave neighs/atom = 685.484 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -30742.322 -30742.322 -30808.386 -30808.386 255.67345 255.67345 105191.31 105191.31 835.137 835.137 4000 -30736.861 -30736.861 -30802.411 -30802.411 253.68417 253.68417 105190.63 105190.63 1201.6556 1201.6556 Loop time of 19.1497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.512 ns/day, 5.319 hours/ns, 52.220 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.795 | 18.795 | 18.795 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14095 | 0.14095 | 0.14095 | 0.0 | 0.74 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.83 Other | | 0.05468 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11041 ave 11041 max 11041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3698e+06 ave 1.3698e+06 max 1.3698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369800 Ave neighs/atom = 684.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -30736.861 -30736.861 -30802.411 -30802.411 253.68417 253.68417 105190.63 105190.63 1201.6556 1201.6556 5000 -30784.394 -30784.394 -30844.092 -30844.092 231.03716 231.03716 105077.98 105077.98 1764.3273 1764.3273 Loop time of 16.7044 on 1 procs for 1000 steps with 2000 atoms Performance: 5.172 ns/day, 4.640 hours/ns, 59.864 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 98.02 Neigh | 0.035561 | 0.035561 | 0.035561 | 0.0 | 0.21 Comm | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 0.83 Other | | 0.035 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11034 ave 11034 max 11034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.36957e+06 ave 1.36957e+06 max 1.36957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1369574 Ave neighs/atom = 684.787 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 227.620331914272, Press = -2.69324412332941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -30784.394 -30784.394 -30844.092 -30844.092 231.03716 231.03716 105077.98 105077.98 1764.3273 1764.3273 6000 -30766.95 -30766.95 -30842.845 -30842.845 293.72107 293.72107 105156.29 105156.29 -470.75803 -470.75803 Loop time of 17.9103 on 1 procs for 1000 steps with 2000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.834 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.693 | 17.693 | 17.693 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060438 | 0.060438 | 0.060438 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.68 Other | | 0.03461 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11023 ave 11023 max 11023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37386e+06 ave 1.37386e+06 max 1.37386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373856 Ave neighs/atom = 686.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.382469242964, Press = -8.85673710754175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -30766.95 -30766.95 -30842.845 -30842.845 293.72107 293.72107 105156.29 105156.29 -470.75803 -470.75803 7000 -30774.494 -30774.494 -30843.289 -30843.289 266.24392 266.24392 105147.45 105147.45 -195.77334 -195.77334 Loop time of 16.4484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.253 ns/day, 4.569 hours/ns, 60.796 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.21 | 16.21 | 16.21 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10067 | 0.10067 | 0.10067 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12262 | 0.12262 | 0.12262 | 0.0 | 0.75 Other | | 0.01474 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11020 ave 11020 max 11020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37176e+06 ave 1.37176e+06 max 1.37176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371762 Ave neighs/atom = 685.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.25393019973, Press = -15.0626216815719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -30774.494 -30774.494 -30843.289 -30843.289 266.24392 266.24392 105147.45 105147.45 -195.77334 -195.77334 8000 -30769.895 -30769.895 -30842.695 -30842.695 281.74295 281.74295 105075.73 105075.73 2302.1398 2302.1398 Loop time of 16.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 5.285 ns/day, 4.541 hours/ns, 61.171 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13137 | 0.13137 | 0.13137 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.87 Other | | 0.01479 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11046 ave 11046 max 11046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37135e+06 ave 1.37135e+06 max 1.37135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371354 Ave neighs/atom = 685.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.804014654131, Press = -8.27596999816092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -30769.895 -30769.895 -30842.695 -30842.695 281.74295 281.74295 105075.73 105075.73 2302.1398 2302.1398 9000 -30769.476 -30769.476 -30844.351 -30844.351 289.77213 289.77213 105092.78 105092.78 1688.6269 1688.6269 Loop time of 17.6632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.892 ns/day, 4.906 hours/ns, 56.615 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.386 | 17.386 | 17.386 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.69 Other | | 0.01475 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37267e+06 ave 1.37267e+06 max 1.37267e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372666 Ave neighs/atom = 686.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.487083936081, Press = -3.13015992011954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -30769.476 -30769.476 -30844.351 -30844.351 289.77213 289.77213 105092.78 105092.78 1688.6269 1688.6269 10000 -30769.506 -30769.506 -30844.329 -30844.329 289.57582 289.57582 105115.61 105115.61 788.0293 788.0293 Loop time of 16.2611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.496 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.038 | 16.038 | 16.038 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061424 | 0.061424 | 0.061424 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10367 | 0.10367 | 0.10367 | 0.0 | 0.64 Other | | 0.0579 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11048 ave 11048 max 11048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37287e+06 ave 1.37287e+06 max 1.37287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372868 Ave neighs/atom = 686.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.928980614577, Press = -0.371507324195278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -30769.506 -30769.506 -30844.329 -30844.329 289.57582 289.57582 105115.61 105115.61 788.0293 788.0293 11000 -30771.839 -30771.839 -30842.155 -30842.155 272.12716 272.12716 105193.7 105193.7 -1968.1472 -1968.1472 Loop time of 14.9641 on 1 procs for 1000 steps with 2000 atoms Performance: 5.774 ns/day, 4.157 hours/ns, 66.827 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10194 | 0.10194 | 0.10194 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.69 Other | | 0.01476 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37343e+06 ave 1.37343e+06 max 1.37343e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373426 Ave neighs/atom = 686.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805804927534, Press = -3.51606534472002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -30771.839 -30771.839 -30842.155 -30842.155 272.12716 272.12716 105193.7 105193.7 -1968.1472 -1968.1472 12000 -30769.872 -30769.872 -30844.484 -30844.484 288.75638 288.75638 105189.64 105189.64 -1840.3085 -1840.3085 Loop time of 16.5282 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.503 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.171 | 16.171 | 16.171 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.85 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18214 | 0.18214 | 0.18214 | 0.0 | 1.10 Other | | 0.03472 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11039 ave 11039 max 11039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37237e+06 ave 1.37237e+06 max 1.37237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372374 Ave neighs/atom = 686.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863753328211, Press = -3.77787485223858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -30769.872 -30769.872 -30844.484 -30844.484 288.75638 288.75638 105189.64 105189.64 -1840.3085 -1840.3085 13000 -30771.674 -30771.674 -30844.6 -30844.6 282.23236 282.23236 105190.58 105190.58 -1983.2421 -1983.2421 Loop time of 16.1649 on 1 procs for 1000 steps with 2000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.862 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080656 | 0.080656 | 0.080656 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14284 | 0.14284 | 0.14284 | 0.0 | 0.88 Other | | 0.01476 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11033 ave 11033 max 11033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3722e+06 ave 1.3722e+06 max 1.3722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372198 Ave neighs/atom = 686.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.906455570455, Press = -3.36147032871584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -30771.674 -30771.674 -30844.6 -30844.6 282.23236 282.23236 105190.58 105190.58 -1983.2421 -1983.2421 14000 -30771.138 -30771.138 -30842.349 -30842.349 275.59256 275.59256 105167.04 105167.04 -985.22753 -985.22753 Loop time of 16.1002 on 1 procs for 1000 steps with 2000 atoms Performance: 5.366 ns/day, 4.472 hours/ns, 62.111 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.789 | 15.789 | 15.789 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17525 | 0.17525 | 0.17525 | 0.0 | 1.09 Other | | 0.01496 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11017 ave 11017 max 11017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37119e+06 ave 1.37119e+06 max 1.37119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371194 Ave neighs/atom = 685.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.953758296831, Press = -2.67830292557065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -30771.138 -30771.138 -30842.349 -30842.349 275.59256 275.59256 105167.04 105167.04 -985.22753 -985.22753 15000 -30771.773 -30771.773 -30844.547 -30844.547 281.64505 281.64505 105157.61 105157.61 -846.88075 -846.88075 Loop time of 14.1382 on 1 procs for 1000 steps with 2000 atoms Performance: 6.111 ns/day, 3.927 hours/ns, 70.730 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.862 | 13.862 | 13.862 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059927 | 0.059927 | 0.059927 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18166 | 0.18166 | 0.18166 | 0.0 | 1.28 Other | | 0.03469 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11049 ave 11049 max 11049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37201e+06 ave 1.37201e+06 max 1.37201e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372006 Ave neighs/atom = 686.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832493664211, Press = -3.89701143083775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -30771.773 -30771.773 -30844.547 -30844.547 281.64505 281.64505 105157.61 105157.61 -846.88075 -846.88075 16000 -30773.426 -30773.426 -30843.397 -30843.397 270.79357 270.79357 105141.53 105141.53 -268.42973 -268.42973 Loop time of 12.1346 on 1 procs for 1000 steps with 2000 atoms Performance: 7.120 ns/day, 3.371 hours/ns, 82.409 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.956 | 11.956 | 11.956 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060776 | 0.060776 | 0.060776 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.85 Other | | 0.01482 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11045 ave 11045 max 11045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37097e+06 ave 1.37097e+06 max 1.37097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370974 Ave neighs/atom = 685.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991857372264, Press = -2.29126267222515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -30773.426 -30773.426 -30843.397 -30843.397 270.79357 270.79357 105141.53 105141.53 -268.42973 -268.42973 17000 -30772.257 -30772.257 -30841.184 -30841.184 266.75733 266.75733 105109.23 105109.23 1220.8263 1220.8263 Loop time of 13.5644 on 1 procs for 1000 steps with 2000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.723 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.383 | 13.383 | 13.383 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081732 | 0.081732 | 0.081732 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084463 | 0.084463 | 0.084463 | 0.0 | 0.62 Other | | 0.01498 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11028 ave 11028 max 11028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37235e+06 ave 1.37235e+06 max 1.37235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372348 Ave neighs/atom = 686.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035261394648, Press = -0.471410243375531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -30772.257 -30772.257 -30841.184 -30841.184 266.75733 266.75733 105109.23 105109.23 1220.8263 1220.8263 18000 -30769.221 -30769.221 -30843.835 -30843.835 288.76204 288.76204 105186.92 105186.92 -1727.8412 -1727.8412 Loop time of 12.645 on 1 procs for 1000 steps with 2000 atoms Performance: 6.833 ns/day, 3.512 hours/ns, 79.083 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.463 | 12.463 | 12.463 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082094 | 0.082094 | 0.082094 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084123 | 0.084123 | 0.084123 | 0.0 | 0.67 Other | | 0.0153 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11026 ave 11026 max 11026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37162e+06 ave 1.37162e+06 max 1.37162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371616 Ave neighs/atom = 685.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.953763327315, Press = -1.21681696974494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -30769.221 -30769.221 -30843.835 -30843.835 288.76204 288.76204 105186.92 105186.92 -1727.8412 -1727.8412 19000 -30772.385 -30772.385 -30843.131 -30843.131 273.79251 273.79251 105170.27 105170.27 -1344.6472 -1344.6472 Loop time of 12.484 on 1 procs for 1000 steps with 2000 atoms Performance: 6.921 ns/day, 3.468 hours/ns, 80.102 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081746 | 0.081746 | 0.081746 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083746 | 0.083746 | 0.083746 | 0.0 | 0.67 Other | | 0.01498 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11037 ave 11037 max 11037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37093e+06 ave 1.37093e+06 max 1.37093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370928 Ave neighs/atom = 685.464 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.0437633648, Press = -1.57564388227785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -30772.385 -30772.385 -30843.131 -30843.131 273.79251 273.79251 105170.27 105170.27 -1344.6472 -1344.6472 20000 -30774.326 -30774.326 -30844.915 -30844.915 273.18513 273.18513 105131.59 105131.59 121.57937 121.57937 Loop time of 12.9894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.652 ns/day, 3.608 hours/ns, 76.986 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081695 | 0.081695 | 0.081695 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.95 Other | | 0.0151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11030 ave 11030 max 11030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37056e+06 ave 1.37056e+06 max 1.37056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370558 Ave neighs/atom = 685.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.092930766173, Press = -1.64796305472028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -30774.326 -30774.326 -30844.915 -30844.915 273.18513 273.18513 105131.59 105131.59 121.57937 121.57937 21000 -30770.736 -30770.736 -30840.682 -30840.682 270.69986 270.69986 105140.73 105140.73 -59.048679 -59.048679 Loop time of 12.5463 on 1 procs for 1000 steps with 2000 atoms Performance: 6.887 ns/day, 3.485 hours/ns, 79.705 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.326 | 12.326 | 12.326 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081227 | 0.081227 | 0.081227 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.99 Other | | 0.01504 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11037 ave 11037 max 11037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37202e+06 ave 1.37202e+06 max 1.37202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372024 Ave neighs/atom = 686.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050011506049, Press = -1.72508175571277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -30770.736 -30770.736 -30840.682 -30840.682 270.69986 270.69986 105140.73 105140.73 -59.048679 -59.048679 22000 -30769.783 -30769.783 -30842.203 -30842.203 280.27196 280.27196 105115.39 105115.39 893.8223 893.8223 Loop time of 12.5526 on 1 procs for 1000 steps with 2000 atoms Performance: 6.883 ns/day, 3.487 hours/ns, 79.665 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082213 | 0.082213 | 0.082213 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084373 | 0.084373 | 0.084373 | 0.0 | 0.67 Other | | 0.02658 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11032 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37269e+06 ave 1.37269e+06 max 1.37269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372688 Ave neighs/atom = 686.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.013471948873, Press = -1.15597797509934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -30769.783 -30769.783 -30842.203 -30842.203 280.27196 280.27196 105115.39 105115.39 893.8223 893.8223 23000 -30770.713 -30770.713 -30843.263 -30843.263 280.77561 280.77561 105097.47 105097.47 1386.2982 1386.2982 Loop time of 12.3268 on 1 procs for 1000 steps with 2000 atoms Performance: 7.009 ns/day, 3.424 hours/ns, 81.124 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.113 | 12.113 | 12.113 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075423 | 0.075423 | 0.075423 | 0.0 | 0.61 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 1.00 Other | | 0.01492 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37269e+06 ave 1.37269e+06 max 1.37269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372692 Ave neighs/atom = 686.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.039534257569, Press = -0.831187072245525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -30770.713 -30770.713 -30843.263 -30843.263 280.77561 280.77561 105097.47 105097.47 1386.2982 1386.2982 24000 -30772.091 -30772.091 -30843.838 -30843.838 277.66993 277.66993 105115.93 105115.93 715.35266 715.35266 Loop time of 13.6741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.319 ns/day, 3.798 hours/ns, 73.131 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061475 | 0.061475 | 0.061475 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 1.19 Other | | 0.01486 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11034 ave 11034 max 11034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37327e+06 ave 1.37327e+06 max 1.37327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1373268 Ave neighs/atom = 686.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985686933705, Press = -0.789914441413933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -30772.091 -30772.091 -30843.838 -30843.838 277.66993 277.66993 105115.93 105115.93 715.35266 715.35266 25000 -30770.859 -30770.859 -30841.853 -30841.853 274.75421 274.75421 105116.12 105116.12 810.49226 810.49226 Loop time of 12.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 6.845 ns/day, 3.506 hours/ns, 79.227 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061556 | 0.061556 | 0.061556 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.82 Other | | 0.01491 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37263e+06 ave 1.37263e+06 max 1.37263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372634 Ave neighs/atom = 686.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.019387943546, Press = -1.00667105119764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -30770.859 -30770.859 -30841.853 -30841.853 274.75421 274.75421 105116.12 105116.12 810.49226 810.49226 26000 -30769.402 -30769.402 -30841.922 -30841.922 280.65913 280.65913 105077.04 105077.04 2434.7063 2434.7063 Loop time of 11.4148 on 1 procs for 1000 steps with 2000 atoms Performance: 7.569 ns/day, 3.171 hours/ns, 87.606 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.234 | 11.234 | 11.234 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.91 Other | | 0.01517 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11029 ave 11029 max 11029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37182e+06 ave 1.37182e+06 max 1.37182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371822 Ave neighs/atom = 685.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955848695502, Press = -0.412377829269467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -30769.402 -30769.402 -30841.922 -30841.922 280.65913 280.65913 105077.04 105077.04 2434.7063 2434.7063 27000 -30772.48 -30772.48 -30844.393 -30844.393 278.30829 278.30829 105095.23 105095.23 1546.0983 1546.0983 Loop time of 12.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.115 ns/day, 3.373 hours/ns, 82.348 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.943 | 11.943 | 11.943 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061644 | 0.061644 | 0.061644 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 1.02 Other | | 0.01503 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37275e+06 ave 1.37275e+06 max 1.37275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372748 Ave neighs/atom = 686.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968255190409, Press = -0.252798306521926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -30772.48 -30772.48 -30844.393 -30844.393 278.30829 278.30829 105095.23 105095.23 1546.0983 1546.0983 28000 -30771.527 -30771.527 -30843.599 -30843.599 278.92788 278.92788 105115.18 105115.18 827.47545 827.47545 Loop time of 12.0977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.142 ns/day, 3.360 hours/ns, 82.660 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.878 | 11.878 | 11.878 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06184 | 0.06184 | 0.06184 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12318 | 0.12318 | 0.12318 | 0.0 | 1.02 Other | | 0.03484 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11041 ave 11041 max 11041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37295e+06 ave 1.37295e+06 max 1.37295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372950 Ave neighs/atom = 686.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.037474130171, Press = -0.430714641454123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -30771.527 -30771.527 -30843.599 -30843.599 278.92788 278.92788 105115.18 105115.18 827.47545 827.47545 29000 -30771.988 -30771.988 -30842.843 -30842.843 274.21655 274.21655 105177.68 105177.68 -1315.4381 -1315.4381 Loop time of 12.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.123 ns/day, 3.370 hours/ns, 82.439 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.971 | 11.971 | 11.971 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061751 | 0.061751 | 0.061751 | 0.0 | 0.51 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.083013 | 0.083013 | 0.083013 | 0.0 | 0.68 Other | | 0.01486 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11032 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37207e+06 ave 1.37207e+06 max 1.37207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372070 Ave neighs/atom = 686.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025992855534, Press = -0.712514404032936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -30771.988 -30771.988 -30842.843 -30842.843 274.21655 274.21655 105177.68 105177.68 -1315.4381 -1315.4381 30000 -30769.375 -30769.375 -30840.253 -30840.253 274.30514 274.30514 105190.19 105190.19 -1599.1128 -1599.1128 Loop time of 10.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 8.071 ns/day, 2.974 hours/ns, 93.409 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059432 | 0.059432 | 0.059432 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099977 | 0.099977 | 0.099977 | 0.0 | 0.93 Other | | 0.01442 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11029 ave 11029 max 11029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37156e+06 ave 1.37156e+06 max 1.37156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371564 Ave neighs/atom = 685.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.048907706873, Press = -1.18834463427954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -30769.375 -30769.375 -30840.253 -30840.253 274.30514 274.30514 105190.19 105190.19 -1599.1128 -1599.1128 31000 -30773.611 -30773.611 -30843.299 -30843.299 269.69824 269.69824 105180.75 105180.75 -1555.8793 -1555.8793 Loop time of 11.1676 on 1 procs for 1000 steps with 2000 atoms Performance: 7.737 ns/day, 3.102 hours/ns, 89.545 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.978 | 10.978 | 10.978 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06243 | 0.06243 | 0.06243 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10278 | 0.10278 | 0.10278 | 0.0 | 0.92 Other | | 0.02434 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11036 ave 11036 max 11036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37079e+06 ave 1.37079e+06 max 1.37079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1370788 Ave neighs/atom = 685.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.075867061697, Press = -1.21768496371905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -30773.611 -30773.611 -30843.299 -30843.299 269.69824 269.69824 105180.75 105180.75 -1555.8793 -1555.8793 32000 -30773.115 -30773.115 -30842.409 -30842.409 268.17335 268.17335 105142.86 105142.86 -211.94483 -211.94483 Loop time of 12.1514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.110 ns/day, 3.375 hours/ns, 82.295 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.991 | 11.991 | 11.991 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083666 | 0.083666 | 0.083666 | 0.0 | 0.69 Other | | 0.015 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11029 ave 11029 max 11029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37143e+06 ave 1.37143e+06 max 1.37143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371430 Ave neighs/atom = 685.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.097121721849, Press = -1.0384324714571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -30773.115 -30773.115 -30842.409 -30842.409 268.17335 268.17335 105142.86 105142.86 -211.94483 -211.94483 33000 -30773.643 -30773.643 -30844.586 -30844.586 274.55581 274.55581 105170.31 105170.31 -1302.2654 -1302.2654 Loop time of 11.3235 on 1 procs for 1000 steps with 2000 atoms Performance: 7.630 ns/day, 3.145 hours/ns, 88.312 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.106 | 11.106 | 11.106 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10053 | 0.10053 | 0.10053 | 0.0 | 0.89 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.90 Other | | 0.01481 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11027 ave 11027 max 11027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37177e+06 ave 1.37177e+06 max 1.37177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371770 Ave neighs/atom = 685.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.131519647751, Press = -0.941767622948154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -30773.643 -30773.643 -30844.586 -30844.586 274.55581 274.55581 105170.31 105170.31 -1302.2654 -1302.2654 34000 -30771.838 -30771.838 -30842.965 -30842.965 275.27013 275.27013 105121.62 105121.62 642.87596 642.87596 Loop time of 11.6924 on 1 procs for 1000 steps with 2000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.526 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.532 | 11.532 | 11.532 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061605 | 0.061605 | 0.061605 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.083486 | 0.083486 | 0.083486 | 0.0 | 0.71 Other | | 0.01514 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37196e+06 ave 1.37196e+06 max 1.37196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371964 Ave neighs/atom = 685.982 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.099369295207, Press = -0.821644564289385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -30771.838 -30771.838 -30842.965 -30842.965 275.27013 275.27013 105121.62 105121.62 642.87596 642.87596 35000 -30772.954 -30772.954 -30843.074 -30843.074 271.37329 271.37329 105130.1 105130.1 255.9091 255.9091 Loop time of 11.1425 on 1 procs for 1000 steps with 2000 atoms Performance: 7.754 ns/day, 3.095 hours/ns, 89.747 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.973 | 10.973 | 10.973 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060122 | 0.060122 | 0.060122 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.093819 | 0.093819 | 0.093819 | 0.0 | 0.84 Other | | 0.01528 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11030 ave 11030 max 11030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3721e+06 ave 1.3721e+06 max 1.3721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372098 Ave neighs/atom = 686.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023118407716, Press = -0.719873191756917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.062 | 9.062 | 9.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -30772.954 -30772.954 -30843.074 -30843.074 271.37329 271.37329 105130.1 105130.1 255.9091 255.9091 36000 -30767.186 -30767.186 -30840.614 -30840.614 284.17297 284.17297 105128.81 105128.81 526.18914 526.18914 Loop time of 11.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.414 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.131 | 11.131 | 11.131 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.91 Other | | 0.01486 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11040 ave 11040 max 11040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.37225e+06 ave 1.37225e+06 max 1.37225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1372250 Ave neighs/atom = 686.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 105139.577272063 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0