# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.031036108732224*${_u_distance} variable latticeconst_converted equal 4.031036108732224*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03103610873222 Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.3104 40.3104 40.3104) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000485897 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65501.3219949122 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65501.3219949122/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65501.3219949122/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65501.3219949122/(1*1*${_u_distance}) variable V0_metal equal 65501.3219949122/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65501.3219949122*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65501.3219949122 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13264.911 -13264.911 -13437.12 -13437.12 333.15 333.15 65501.322 65501.322 2808.1756 2808.1756 1000 -13090.52 -13090.52 -13271.335 -13271.335 349.79816 349.79816 66624.571 66624.571 -1302.4 -1302.4 Loop time of 23.5053 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.544 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.51 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37049 | 0.37049 | 0.37049 | 0.0 | 1.58 Other | | 0.05989 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13090.52 -13090.52 -13271.335 -13271.335 349.79816 349.79816 66624.571 66624.571 -1302.4 -1302.4 2000 -13098.753 -13098.753 -13271.163 -13271.163 333.53879 333.53879 66497.081 66497.081 5.7165067 5.7165067 Loop time of 24.0455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.679 hours/ns, 41.588 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.526 | 23.526 | 23.526 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05884 | 0.05884 | 0.05884 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.40066 | 0.40066 | 0.40066 | 0.0 | 1.67 Other | | 0.05973 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489868 ave 489868 max 489868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489868 Ave neighs/atom = 122.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13098.753 -13098.753 -13271.163 -13271.163 333.53879 333.53879 66497.081 66497.081 5.7165067 5.7165067 3000 -13097.728 -13097.728 -13275.063 -13275.063 343.06728 343.06728 66492.421 66492.421 -130.46512 -130.46512 Loop time of 25.1398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.778 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.698 | 24.698 | 24.698 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15907 | 0.15907 | 0.15907 | 0.0 | 0.63 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.89 Other | | 0.05979 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491886 ave 491886 max 491886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491886 Ave neighs/atom = 122.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13097.728 -13097.728 -13275.063 -13275.063 343.06728 343.06728 66492.421 66492.421 -130.46512 -130.46512 4000 -13094.003 -13094.003 -13268.628 -13268.628 337.82405 337.82405 66538.747 66538.747 -277.77577 -277.77577 Loop time of 24.5613 on 1 procs for 1000 steps with 4000 atoms Performance: 3.518 ns/day, 6.823 hours/ns, 40.714 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.982 | 23.982 | 23.982 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 0.73 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.34087 | 0.34087 | 0.34087 | 0.0 | 1.39 Other | | 0.05972 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492450 ave 492450 max 492450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492450 Ave neighs/atom = 123.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13094.003 -13094.003 -13268.628 -13268.628 337.82405 337.82405 66538.747 66538.747 -277.77577 -277.77577 5000 -13100.202 -13100.202 -13271.538 -13271.538 331.46151 331.46151 66444.373 66444.373 613.05659 613.05659 Loop time of 24.5356 on 1 procs for 1000 steps with 4000 atoms Performance: 3.521 ns/day, 6.815 hours/ns, 40.757 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.815 | 23.815 | 23.815 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098744 | 0.098744 | 0.098744 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56203 | 0.56203 | 0.56203 | 0.0 | 2.29 Other | | 0.06004 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490590 ave 490590 max 490590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490590 Ave neighs/atom = 122.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.461258412277, Press = 292.221628191165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13100.202 -13100.202 -13271.538 -13271.538 331.46151 331.46151 66444.373 66444.373 613.05659 613.05659 6000 -13094.327 -13094.327 -13266.21 -13266.21 332.51944 332.51944 66531.402 66531.402 -186.63765 -186.63765 Loop time of 22.548 on 1 procs for 1000 steps with 4000 atoms Performance: 3.832 ns/day, 6.263 hours/ns, 44.350 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.094 | 22.094 | 22.094 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31549 | 0.31549 | 0.31549 | 0.0 | 1.40 Other | | 0.0196 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492252 ave 492252 max 492252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492252 Ave neighs/atom = 123.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.664890426898, Press = -15.977041117218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13094.327 -13094.327 -13266.21 -13266.21 332.51944 332.51944 66531.402 66531.402 -186.63765 -186.63765 7000 -13101.212 -13101.212 -13269.298 -13269.298 325.17508 325.17508 66563.016 66563.016 -878.76899 -878.76899 Loop time of 23.2573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.715 ns/day, 6.460 hours/ns, 42.997 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.625 | 22.625 | 22.625 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55495 | 0.55495 | 0.55495 | 0.0 | 2.39 Other | | 0.01958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489776 ave 489776 max 489776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489776 Ave neighs/atom = 122.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963516571335, Press = 31.8275087535139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13101.212 -13101.212 -13269.298 -13269.298 325.17508 325.17508 66563.016 66563.016 -878.76899 -878.76899 8000 -13098.213 -13098.213 -13269.801 -13269.801 331.94772 331.94772 66407.907 66407.907 1118.5212 1118.5212 Loop time of 23.692 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.208 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.991 | 22.991 | 22.991 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20846 | 0.20846 | 0.20846 | 0.0 | 0.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45267 | 0.45267 | 0.45267 | 0.0 | 1.91 Other | | 0.03956 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489374 ave 489374 max 489374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489374 Ave neighs/atom = 122.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.733361130767, Press = 5.04111153921724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13098.213 -13098.213 -13269.801 -13269.801 331.94772 331.94772 66407.907 66407.907 1118.5212 1118.5212 9000 -13101.42 -13101.42 -13271.208 -13271.208 328.46648 328.46648 66495.826 66495.826 -62.246856 -62.246856 Loop time of 23.9421 on 1 procs for 1000 steps with 4000 atoms Performance: 3.609 ns/day, 6.651 hours/ns, 41.767 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.326 | 23.326 | 23.326 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43658 | 0.43658 | 0.43658 | 0.0 | 1.82 Other | | 0.06026 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492458 ave 492458 max 492458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492458 Ave neighs/atom = 123.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65081725475, Press = 1.58336459642463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13101.42 -13101.42 -13271.208 -13271.208 328.46648 328.46648 66495.826 66495.826 -62.246856 -62.246856 10000 -13097.453 -13097.453 -13269.973 -13269.973 333.7521 333.7521 66484.718 66484.718 161.30532 161.30532 Loop time of 22.4134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.855 ns/day, 6.226 hours/ns, 44.616 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.084 | 22.084 | 22.084 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038017 | 0.038017 | 0.038017 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.27178 | 0.27178 | 0.27178 | 0.0 | 1.21 Other | | 0.01962 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491400 ave 491400 max 491400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491400 Ave neighs/atom = 122.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.781354883149, Press = 6.13891894219269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13097.453 -13097.453 -13269.973 -13269.973 333.7521 333.7521 66484.718 66484.718 161.30532 161.30532 11000 -13095.163 -13095.163 -13268.004 -13268.004 334.37204 334.37204 66458.377 66458.377 716.17197 716.17197 Loop time of 21.6806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.124 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078497 | 0.078497 | 0.078497 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39407 | 0.39407 | 0.39407 | 0.0 | 1.82 Other | | 0.05953 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490850 ave 490850 max 490850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490850 Ave neighs/atom = 122.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.740257799768, Press = -1.31812054595109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13095.163 -13095.163 -13268.004 -13268.004 334.37204 334.37204 66458.377 66458.377 716.17197 716.17197 12000 -13101.908 -13101.908 -13271.364 -13271.364 327.82328 327.82328 66652.849 66652.849 -1886.3656 -1886.3656 Loop time of 21.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 4.080 ns/day, 5.882 hours/ns, 47.223 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.552 | 20.552 | 20.552 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17859 | 0.17859 | 0.17859 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40558 | 0.40558 | 0.40558 | 0.0 | 1.92 Other | | 0.03968 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491152 ave 491152 max 491152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491152 Ave neighs/atom = 122.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.80801338305, Press = 3.43756234822389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13101.908 -13101.908 -13271.364 -13271.364 327.82328 327.82328 66652.849 66652.849 -1886.3656 -1886.3656 13000 -13098.155 -13098.155 -13274.187 -13274.187 340.54577 340.54577 66431.503 66431.503 616.83039 616.83039 Loop time of 21.6635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.160 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.075 | 21.075 | 21.075 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42431 | 0.42431 | 0.42431 | 0.0 | 1.96 Other | | 0.03983 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489220 ave 489220 max 489220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489220 Ave neighs/atom = 122.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.890036704723, Press = 6.52517377684441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13098.155 -13098.155 -13274.187 -13274.187 340.54577 340.54577 66431.503 66431.503 616.83039 616.83039 14000 -13098.266 -13098.266 -13270.413 -13270.413 333.02931 333.02931 66476.612 66476.612 162.71714 162.71714 Loop time of 19.9129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.219 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30485 | 0.30485 | 0.30485 | 0.0 | 1.53 Other | | 0.03975 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492798 ave 492798 max 492798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492798 Ave neighs/atom = 123.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857968566025, Press = -0.412455360318033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13098.266 -13098.266 -13270.413 -13270.413 333.02931 333.02931 66476.612 66476.612 162.71714 162.71714 15000 -13095.912 -13095.912 -13268.805 -13268.805 334.47449 334.47449 66535.797 66535.797 -344.36887 -344.36887 Loop time of 17.8548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.839 ns/day, 4.960 hours/ns, 56.007 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.443 | 17.443 | 17.443 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098421 | 0.098421 | 0.098421 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25424 | 0.25424 | 0.25424 | 0.0 | 1.42 Other | | 0.05949 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491430 ave 491430 max 491430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491430 Ave neighs/atom = 122.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.101853337629, Press = 2.08039477214681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13095.912 -13095.912 -13268.805 -13268.805 334.47449 334.47449 66535.797 66535.797 -344.36887 -344.36887 16000 -13093.608 -13093.608 -13271.188 -13271.188 343.54106 343.54106 66466.684 66466.684 410.03976 410.03976 Loop time of 19.7313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.681 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.228 | 19.228 | 19.228 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076924 | 0.076924 | 0.076924 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37861 | 0.37861 | 0.37861 | 0.0 | 1.92 Other | | 0.048 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489664 ave 489664 max 489664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489664 Ave neighs/atom = 122.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.167514694358, Press = 3.3404836205272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13093.608 -13093.608 -13271.188 -13271.188 343.54106 343.54106 66466.684 66466.684 410.03976 410.03976 17000 -13098.215 -13098.215 -13269.685 -13269.685 331.71961 331.71961 66482.416 66482.416 300.61559 300.61559 Loop time of 20.888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.802 hours/ns, 47.874 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.425 | 20.425 | 20.425 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098403 | 0.098403 | 0.098403 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34451 | 0.34451 | 0.34451 | 0.0 | 1.65 Other | | 0.01973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491764 ave 491764 max 491764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491764 Ave neighs/atom = 122.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.199337924225, Press = -3.00903580946963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13098.215 -13098.215 -13269.685 -13269.685 331.71961 331.71961 66482.416 66482.416 300.61559 300.61559 18000 -13092.393 -13092.393 -13267.901 -13267.901 339.53169 339.53169 66616.799 66616.799 -1159.0779 -1159.0779 Loop time of 21.0204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.839 hours/ns, 47.573 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.539 | 20.539 | 20.539 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098265 | 0.098265 | 0.098265 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34348 | 0.34348 | 0.34348 | 0.0 | 1.63 Other | | 0.03955 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491622 ave 491622 max 491622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491622 Ave neighs/atom = 122.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.325427563335, Press = 3.85631626669956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13092.393 -13092.393 -13267.901 -13267.901 339.53169 339.53169 66616.799 66616.799 -1159.0779 -1159.0779 19000 -13099.771 -13099.771 -13269.225 -13269.225 327.82081 327.82081 66423.256 66423.256 939.1668 939.1668 Loop time of 18.8369 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.087 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.302 | 18.302 | 18.302 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099098 | 0.099098 | 0.099098 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 1.89 Other | | 0.07958 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489354 ave 489354 max 489354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489354 Ave neighs/atom = 122.338 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.419495399388, Press = 2.10387899090984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13099.771 -13099.771 -13269.225 -13269.225 327.82081 327.82081 66423.256 66423.256 939.1668 939.1668 20000 -13094.617 -13094.617 -13268.957 -13268.957 337.27119 337.27119 66536.14 66536.14 -399.66631 -399.66631 Loop time of 19.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.404 hours/ns, 51.400 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.896 | 18.896 | 18.896 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39489 | 0.39489 | 0.39489 | 0.0 | 2.03 Other | | 0.03958 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492142 ave 492142 max 492142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492142 Ave neighs/atom = 123.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.518432990092, Press = -1.21226735953472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13094.617 -13094.617 -13268.957 -13268.957 337.27119 337.27119 66536.14 66536.14 -399.66631 -399.66631 21000 -13100.303 -13100.303 -13272.271 -13272.271 332.68353 332.68353 66553.082 66553.082 -797.93898 -797.93898 Loop time of 21.132 on 1 procs for 1000 steps with 4000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.322 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067888 | 0.067888 | 0.067888 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30447 | 0.30447 | 0.30447 | 0.0 | 1.44 Other | | 0.01945 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490640 ave 490640 max 490640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490640 Ave neighs/atom = 122.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.473895043647, Press = 3.02501608547851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13100.303 -13100.303 -13272.271 -13272.271 332.68353 332.68353 66553.082 66553.082 -797.93898 -797.93898 22000 -13095.248 -13095.248 -13270.392 -13270.392 338.82909 338.82909 66406.463 66406.463 1056.0739 1056.0739 Loop time of 20.4256 on 1 procs for 1000 steps with 4000 atoms Performance: 4.230 ns/day, 5.674 hours/ns, 48.958 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.004 | 20.004 | 20.004 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060257 | 0.060257 | 0.060257 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30566 | 0.30566 | 0.30566 | 0.0 | 1.50 Other | | 0.0554 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490954 ave 490954 max 490954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490954 Ave neighs/atom = 122.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380274869961, Press = 0.588947022303335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13095.248 -13095.248 -13270.392 -13270.392 338.82909 338.82909 66406.463 66406.463 1056.0739 1056.0739 23000 -13101.128 -13101.128 -13271.157 -13271.157 328.93284 328.93284 66511.04 66511.04 -175.71524 -175.71524 Loop time of 20.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 4.173 ns/day, 5.752 hours/ns, 48.293 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.334 | 20.334 | 20.334 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078502 | 0.078502 | 0.078502 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27456 | 0.27456 | 0.27456 | 0.0 | 1.33 Other | | 0.0195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492618 ave 492618 max 492618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492618 Ave neighs/atom = 123.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.344181306564, Press = 0.486072643859245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13101.128 -13101.128 -13271.157 -13271.157 328.93284 328.93284 66511.04 66511.04 -175.71524 -175.71524 24000 -13094.928 -13094.928 -13266.882 -13266.882 332.65789 332.65789 66537.498 66537.498 -291.03057 -291.03057 Loop time of 19.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.529 ns/day, 5.300 hours/ns, 52.414 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098446 | 0.098446 | 0.098446 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44527 | 0.44527 | 0.44527 | 0.0 | 2.33 Other | | 0.03985 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491378 ave 491378 max 491378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491378 Ave neighs/atom = 122.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.257859195854, Press = 1.20485110994533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13094.928 -13094.928 -13266.882 -13266.882 332.65789 332.65789 66537.498 66537.498 -291.03057 -291.03057 25000 -13100.683 -13100.683 -13271.677 -13271.677 330.7995 330.7995 66414.758 66414.758 792.85798 792.85798 Loop time of 20.3897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.044 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078558 | 0.078558 | 0.078558 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32632 | 0.32632 | 0.32632 | 0.0 | 1.60 Other | | 0.0598 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490538 ave 490538 max 490538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490538 Ave neighs/atom = 122.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.155961584631, Press = 2.27286850076055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13100.683 -13100.683 -13271.677 -13271.677 330.7995 330.7995 66414.758 66414.758 792.85798 792.85798 26000 -13099.243 -13099.243 -13273.673 -13273.673 337.44716 337.44716 66517.502 66517.502 -399.51689 -399.51689 Loop time of 20.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.262 ns/day, 5.631 hours/ns, 49.331 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.747 | 19.747 | 19.747 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07845 | 0.07845 | 0.07845 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38605 | 0.38605 | 0.38605 | 0.0 | 1.90 Other | | 0.05974 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492826 ave 492826 max 492826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492826 Ave neighs/atom = 123.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.115580323995, Press = -1.73765961864146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13099.243 -13099.243 -13273.673 -13273.673 337.44716 337.44716 66517.502 66517.502 -399.51689 -399.51689 27000 -13095.169 -13095.169 -13266.927 -13266.927 332.2776 332.2776 66602.959 66602.959 -1056.2444 -1056.2444 Loop time of 18.6669 on 1 procs for 1000 steps with 4000 atoms Performance: 4.629 ns/day, 5.185 hours/ns, 53.571 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.241 | 18.241 | 18.241 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098569 | 0.098569 | 0.098569 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 1.43 Other | | 0.05977 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491012 ave 491012 max 491012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491012 Ave neighs/atom = 122.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088749246834, Press = 2.28703839075006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13095.169 -13095.169 -13266.927 -13266.927 332.2776 332.2776 66602.959 66602.959 -1056.2444 -1056.2444 28000 -13098.806 -13098.806 -13268.372 -13268.372 328.03752 328.03752 66451.001 66451.001 618.0741 618.0741 Loop time of 18.7104 on 1 procs for 1000 steps with 4000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.446 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.299 | 18.299 | 18.299 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078157 | 0.078157 | 0.078157 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31307 | 0.31307 | 0.31307 | 0.0 | 1.67 Other | | 0.01972 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488916 ave 488916 max 488916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488916 Ave neighs/atom = 122.229 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.072430188949, Press = 0.925050995190833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13098.806 -13098.806 -13268.372 -13268.372 328.03752 328.03752 66451.001 66451.001 618.0741 618.0741 29000 -13094.648 -13094.648 -13264.49 -13264.49 328.57094 328.57094 66541.698 66541.698 -173.83303 -173.83303 Loop time of 18.2949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.660 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.792 | 17.792 | 17.792 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098369 | 0.098369 | 0.098369 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.56 Other | | 0.1198 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491668 ave 491668 max 491668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491668 Ave neighs/atom = 122.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.124502543214, Press = 0.363619738418695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13094.648 -13094.648 -13264.49 -13264.49 328.57094 328.57094 66541.698 66541.698 -173.83303 -173.83303 30000 -13099.806 -13099.806 -13269.548 -13269.548 328.37554 328.37554 66532.87 66532.87 -321.94417 -321.94417 Loop time of 17.6521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.650 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.243 | 17.243 | 17.243 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038412 | 0.038412 | 0.038412 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35066 | 0.35066 | 0.35066 | 0.0 | 1.99 Other | | 0.01972 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489750 ave 489750 max 489750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489750 Ave neighs/atom = 122.438 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.106151668474, Press = 1.65061657074431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13099.806 -13099.806 -13269.548 -13269.548 328.37554 328.37554 66532.87 66532.87 -321.94417 -321.94417 31000 -13097.102 -13097.102 -13270.026 -13270.026 334.53307 334.53307 66387.798 66387.798 1357.7638 1357.7638 Loop time of 18.3682 on 1 procs for 1000 steps with 4000 atoms Performance: 4.704 ns/day, 5.102 hours/ns, 54.442 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078394 | 0.078394 | 0.078394 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.375 | 0.375 | 0.375 | 0.0 | 2.04 Other | | 0.03723 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490860 ave 490860 max 490860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490860 Ave neighs/atom = 122.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149774387416, Press = 0.625941184481196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13097.102 -13097.102 -13270.026 -13270.026 334.53307 334.53307 66387.798 66387.798 1357.7638 1357.7638 32000 -13094.841 -13094.841 -13266.688 -13266.688 332.45113 332.45113 66621.137 66621.137 -1204.4599 -1204.4599 Loop time of 18.467 on 1 procs for 1000 steps with 4000 atoms Performance: 4.679 ns/day, 5.130 hours/ns, 54.151 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.04 | 18.04 | 18.04 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34946 | 0.34946 | 0.34946 | 0.0 | 1.89 Other | | 0.0398 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492442 ave 492442 max 492442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492442 Ave neighs/atom = 123.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.169562298621, Press = -1.50253297406172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13094.841 -13094.841 -13266.688 -13266.688 332.45113 332.45113 66621.137 66621.137 -1204.4599 -1204.4599 33000 -13095.284 -13095.284 -13265.57 -13265.57 329.42894 329.42894 66508.929 66508.929 128.30145 128.30145 Loop time of 16.7515 on 1 procs for 1000 steps with 4000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.696 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.262 | 16.262 | 16.262 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098172 | 0.098172 | 0.098172 | 0.0 | 0.59 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37135 | 0.37135 | 0.37135 | 0.0 | 2.22 Other | | 0.01982 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489428 ave 489428 max 489428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489428 Ave neighs/atom = 122.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.258070461141, Press = 2.38040595077677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13095.284 -13095.284 -13265.57 -13265.57 329.42894 329.42894 66508.929 66508.929 128.30145 128.30145 34000 -13093.955 -13093.955 -13266.835 -13266.835 334.44824 334.44824 66440.077 66440.077 837.59465 837.59465 Loop time of 17.1612 on 1 procs for 1000 steps with 4000 atoms Performance: 5.035 ns/day, 4.767 hours/ns, 58.271 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098785 | 0.098785 | 0.098785 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30639 | 0.30639 | 0.30639 | 0.0 | 1.79 Other | | 0.01986 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490134 ave 490134 max 490134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490134 Ave neighs/atom = 122.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.254475643681, Press = 0.368637068759641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13093.955 -13093.955 -13266.835 -13266.835 334.44824 334.44824 66440.077 66440.077 837.59465 837.59465 35000 -13099.397 -13099.397 -13270.623 -13270.623 331.25008 331.25008 66545.855 66545.855 -652.42436 -652.42436 Loop time of 15.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 5.653 ns/day, 4.246 hours/ns, 65.427 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058183 | 0.058183 | 0.058183 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27849 | 0.27849 | 0.27849 | 0.0 | 1.82 Other | | 0.01986 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491716 ave 491716 max 491716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491716 Ave neighs/atom = 122.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.270136849132, Press = 0.221987419555011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13099.397 -13099.397 -13270.623 -13270.623 331.25008 331.25008 66545.855 66545.855 -652.42436 -652.42436 36000 -13096.545 -13096.545 -13270.384 -13270.384 336.30345 336.30345 66495.221 66495.221 47.72236 47.72236 Loop time of 17.9332 on 1 procs for 1000 steps with 4000 atoms Performance: 4.818 ns/day, 4.981 hours/ns, 55.762 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.528 | 17.528 | 17.528 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038481 | 0.038481 | 0.038481 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34688 | 0.34688 | 0.34688 | 0.0 | 1.93 Other | | 0.02012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490870 ave 490870 max 490870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490870 Ave neighs/atom = 122.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.246301313759, Press = 1.33799136265959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13096.545 -13096.545 -13270.384 -13270.384 336.30345 336.30345 66495.221 66495.221 47.72236 47.72236 37000 -13100.639 -13100.639 -13271.391 -13271.391 330.33242 330.33242 66465.364 66465.364 252.44309 252.44309 Loop time of 25.7335 on 1 procs for 1000 steps with 4000 atoms Performance: 3.357 ns/day, 7.148 hours/ns, 38.860 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.136 | 25.136 | 25.136 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.54 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.4377 | 0.4377 | 0.4377 | 0.0 | 1.70 Other | | 0.01991 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491148 ave 491148 max 491148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491148 Ave neighs/atom = 122.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.239851217805, Press = 0.265677590417597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13100.639 -13100.639 -13271.391 -13271.391 330.33242 330.33242 66465.364 66465.364 252.44309 252.44309 38000 -13096.374 -13096.374 -13267.698 -13267.698 331.4376 331.4376 66549.953 66549.953 -467.31257 -467.31257 Loop time of 27.6829 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.690 hours/ns, 36.123 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15963 | 0.15963 | 0.15963 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59665 | 0.59665 | 0.59665 | 0.0 | 2.16 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491796 ave 491796 max 491796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491796 Ave neighs/atom = 122.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.217986062861, Press = 0.389768873350255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13096.374 -13096.374 -13267.698 -13267.698 331.4376 331.4376 66549.953 66549.953 -467.31257 -467.31257 39000 -13099.424 -13099.424 -13273.069 -13273.069 335.92839 335.92839 66507.24 66507.24 -285.24626 -285.24626 Loop time of 30.7221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.550 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.906 | 29.906 | 29.906 | 0.0 | 97.34 Neigh | 0.044855 | 0.044855 | 0.044855 | 0.0 | 0.15 Comm | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 1.75 Other | | 0.08435 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491454 ave 491454 max 491454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491454 Ave neighs/atom = 122.864 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.148267475526, Press = 1.94919703946804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13099.424 -13099.424 -13273.069 -13273.069 335.92839 335.92839 66507.24 66507.24 -285.24626 -285.24626 40000 -13100.03 -13100.03 -13271.337 -13271.337 331.40611 331.40611 66376.061 66376.061 1298.4346 1298.4346 Loop time of 29.9676 on 1 procs for 1000 steps with 4000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.369 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.238 | 29.238 | 29.238 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57191 | 0.57191 | 0.57191 | 0.0 | 1.91 Other | | 0.0202 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491512 ave 491512 max 491512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491512 Ave neighs/atom = 122.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.14905597499, Press = -0.423129350182507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13100.03 -13100.03 -13271.337 -13271.337 331.40611 331.40611 66376.061 66376.061 1298.4346 1298.4346 41000 -13094.215 -13094.215 -13264.647 -13264.647 329.71164 329.71164 66601.106 66601.106 -749.39747 -749.39747 Loop time of 30.3254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.976 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.614 | 29.614 | 29.614 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51142 | 0.51142 | 0.51142 | 0.0 | 1.69 Other | | 0.07029 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 492874 ave 492874 max 492874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492874 Ave neighs/atom = 123.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.130374211739, Press = 0.578078390646064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13094.215 -13094.215 -13264.647 -13264.647 329.71164 329.71164 66601.106 66601.106 -749.39747 -749.39747 42000 -13094.292 -13094.292 -13267.326 -13267.326 334.74582 334.74582 66480.97 66480.97 465.06721 465.06721 Loop time of 29.9855 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.329 hours/ns, 33.349 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.354 | 29.354 | 29.354 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3918 | 0.3918 | 0.3918 | 0.0 | 1.31 Other | | 0.05001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488890 ave 488890 max 488890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488890 Ave neighs/atom = 122.222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.16405273631, Press = 0.650194176137441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13094.292 -13094.292 -13267.326 -13267.326 334.74582 334.74582 66480.97 66480.97 465.06721 465.06721 43000 -13096.708 -13096.708 -13266.815 -13266.815 329.08307 329.08307 66511.217 66511.217 -31.127225 -31.127225 Loop time of 31.111 on 1 procs for 1000 steps with 4000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.143 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18012 | 0.18012 | 0.18012 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76309 | 0.76309 | 0.76309 | 0.0 | 2.45 Other | | 0.02007 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491812 ave 491812 max 491812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491812 Ave neighs/atom = 122.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 66501.6657226083 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0