# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998893380165*${_u_distance} variable latticeconst_converted equal 2.850998893380165*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099889338017 Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4740665253 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*${_u_distance}) variable V0_metal equal 23173.4740665253/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4740665253*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4740665253 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5846 -8494.5846 -8559.9963 -8559.9963 253.15 253.15 23173.474 23173.474 3014.9777 3014.9777 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96236 -119.96236 Loop time of 58.562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.267 hours/ns, 17.076 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 | 58.421 | 58.421 | 58.421 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.04 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.18 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96236 -119.96236 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8589 2090.8589 Loop time of 57.2213 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.895 hours/ns, 17.476 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.061 | 57.061 | 57.061 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045739 | 0.045739 | 0.045739 | 0.0 | 0.08 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.18 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245292.0 ave 245292 max 245292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245292 Ave neighs/atom = 122.64600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8589 2090.8589 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.487 -2040.487 Loop time of 57.9374 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.094 hours/ns, 17.260 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.756 | 57.756 | 57.756 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.1442 | 0.1442 | 0.1442 | 0.0 | 0.25 Other | | 0.01056 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245742.0 ave 245742 max 245742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245742 Ave neighs/atom = 122.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.487 -2040.487 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 Loop time of 60.4356 on 1 procs for 1000 steps with 2000 atoms Performance: 1.430 ns/day, 16.788 hours/ns, 16.547 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.295 | 60.295 | 60.295 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.17 Other | | 0.01056 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244942.0 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.47100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 Loop time of 59.629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.449 ns/day, 16.564 hours/ns, 16.770 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.466 | 59.466 | 59.466 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026003 | 0.026003 | 0.026003 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.21 Other | | 0.01221 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245502.0 ave 245502 max 245502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245502 Ave neighs/atom = 122.75100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 250.869416233905, Press = -465.164461494131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 Loop time of 61.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.145 hours/ns, 16.202 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.58 | 61.58 | 61.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.17 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245710.0 ave 245710 max 245710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245710 Ave neighs/atom = 122.85500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.824216409799, Press = -79.7231129844417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 Loop time of 56.9058 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.807 hours/ns, 17.573 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.74 | 56.74 | 56.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.23 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245250.0 ave 245250 max 245250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245250 Ave neighs/atom = 122.62500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.139333940214, Press = 4.02548399601566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 Loop time of 60.3115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.753 hours/ns, 16.581 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.165 | 60.165 | 60.165 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 0.08 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.15 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244836.0 ave 244836 max 244836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244836 Ave neighs/atom = 122.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.869508590896, Press = -4.01099032083033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 Loop time of 60.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.734 hours/ns, 16.600 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.074 | 60.074 | 60.074 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044817 | 0.044817 | 0.044817 | 0.0 | 0.07 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.11149 | 0.11149 | 0.11149 | 0.0 | 0.19 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245640.0 ave 245640 max 245640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245640 Ave neighs/atom = 122.82000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.49033972262, Press = -9.06252321543981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68738 -234.68738 Loop time of 62.5659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.379 hours/ns, 15.983 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.408 | 62.408 | 62.408 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.19 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245326.0 ave 245326 max 245326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245326 Ave neighs/atom = 122.66300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.808569254431, Press = -12.7610734217986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68738 -234.68738 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 Loop time of 52.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.530 hours/ns, 19.117 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.176 | 52.176 | 52.176 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026483 | 0.026483 | 0.026483 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.09509 | 0.09509 | 0.09509 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245228.0 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.963450098815, Press = 3.14218999607025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 Loop time of 53.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.627 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.556 | 53.556 | 53.556 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091698 | 0.091698 | 0.091698 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244796.0 ave 244796 max 244796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244796 Ave neighs/atom = 122.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.118192449514, Press = -0.383478198643378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.62192 -245.62192 Loop time of 53.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.881 | 52.881 | 52.881 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.21 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246162.0 ave 246162 max 246162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246162 Ave neighs/atom = 123.08100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96678717855, Press = -10.3584146923524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.62192 -245.62192 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 Loop time of 52.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.216 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.913 | 51.913 | 51.913 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09038 | 0.09038 | 0.09038 | 0.0 | 0.17 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245408.0 ave 245408 max 245408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245408 Ave neighs/atom = 122.70400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.879094449889, Press = -4.48648537184588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46938 733.46938 Loop time of 52.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.475 hours/ns, 19.191 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.981 | 51.981 | 51.981 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.089517 | 0.089517 | 0.089517 | 0.0 | 0.17 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245054.0 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.52700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.718011823745, Press = 2.69858458639808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46938 733.46938 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.44 248.44 23435.66 23435.66 2110.6449 2110.6449 Loop time of 53.2208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.784 hours/ns, 18.790 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.06 | 53.06 | 53.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.23 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245598.0 ave 245598 max 245598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245598 Ave neighs/atom = 122.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.64436876157, Press = -5.47867078806637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.44 248.44 23435.66 23435.66 2110.6449 2110.6449 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.1051 252.1051 23479.491 23479.491 -2084.7666 -2084.7666 Loop time of 54.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.405 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245888.0 ave 245888 max 245888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245888 Ave neighs/atom = 122.94400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.706304593809, Press = -4.05967142348102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.1051 252.1051 23479.491 23479.491 -2084.7666 -2084.7666 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08794 259.08794 23453.144 23453.144 654.68658 654.68658 Loop time of 56.5799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.717 hours/ns, 17.674 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.398 | 56.398 | 56.398 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.20 Other | | 0.02378 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245048.0 ave 245048 max 245048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245048 Ave neighs/atom = 122.52400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.626991881107, Press = -1.09369548301414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08794 259.08794 23453.144 23453.144 654.68658 654.68658 19000 -8432.7324 -8432.7324 -8496.2318 -8496.2318 245.74949 245.74949 23444.904 23444.904 1410.3835 1410.3835 Loop time of 57.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.019 hours/ns, 17.341 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.514 | 57.514 | 57.514 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11497 | 0.11497 | 0.11497 | 0.0 | 0.20 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245536.0 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.57180753472, Press = -2.81142824432024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8432.7324 -8432.7324 -8496.2318 -8496.2318 245.74949 245.74949 23444.904 23444.904 1410.3835 1410.3835 20000 -8429.3856 -8429.3856 -8495.7948 -8495.7948 257.01069 257.01069 23498.177 23498.177 -2383.2434 -2383.2434 Loop time of 52.7279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.647 hours/ns, 18.965 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.574 | 52.574 | 52.574 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.22 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245804.0 ave 245804 max 245804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245804 Ave neighs/atom = 122.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.65982150691, Press = -4.53719562974477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8429.3856 -8429.3856 -8495.7948 -8495.7948 257.01069 257.01069 23498.177 23498.177 -2383.2434 -2383.2434 21000 -8431.767 -8431.767 -8496.0562 -8496.0562 248.80576 248.80576 23449.735 23449.735 1078.3762 1078.3762 Loop time of 52.1676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.491 hours/ns, 19.169 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.022 | 52.022 | 52.022 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.21 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244834.0 ave 244834 max 244834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244834 Ave neighs/atom = 122.41700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.781842071899, Press = 1.33170603175177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8431.767 -8431.767 -8496.0562 -8496.0562 248.80576 248.80576 23449.735 23449.735 1078.3762 1078.3762 22000 -8430.1541 -8430.1541 -8494.7538 -8494.7538 250.00755 250.00755 23426.09 23426.09 3094.8457 3094.8457 Loop time of 51.6944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.558 | 51.558 | 51.558 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.099809 | 0.099809 | 0.099809 | 0.0 | 0.19 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245488.0 ave 245488 max 245488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245488 Ave neighs/atom = 122.74400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929527709011, Press = -4.77632353861279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8430.1541 -8430.1541 -8494.7538 -8494.7538 250.00755 250.00755 23426.09 23426.09 3094.8457 3094.8457 23000 -8431.4063 -8431.4063 -8496.3378 -8496.3378 251.29173 251.29173 23479.64 23479.64 -1225.0887 -1225.0887 Loop time of 52.1369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.482 hours/ns, 19.180 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.991 | 51.991 | 51.991 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.21 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246024.0 ave 246024 max 246024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246024 Ave neighs/atom = 123.01200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.013369928807, Press = -2.81775264250746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8431.4063 -8431.4063 -8496.3378 -8496.3378 251.29173 251.29173 23479.64 23479.64 -1225.0887 -1225.0887 24000 -8434.1519 -8434.1519 -8497.0504 -8497.0504 243.42372 243.42372 23455.061 23455.061 275.6682 275.6682 Loop time of 51.9949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.832 | 51.832 | 51.832 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 0.05 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.24 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245074.0 ave 245074 max 245074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245074 Ave neighs/atom = 122.53700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.030289277642, Press = 0.315448117475744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8434.1519 -8434.1519 -8497.0504 -8497.0504 243.42372 243.42372 23455.061 23455.061 275.6682 275.6682 25000 -8430.5202 -8430.5202 -8496.3056 -8496.3056 254.59627 254.59627 23458.543 23458.543 256.07478 256.07478 Loop time of 50.7609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.100 hours/ns, 19.700 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.598 | 50.598 | 50.598 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.24 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245648.0 ave 245648 max 245648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245648 Ave neighs/atom = 122.82400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.941848961503, Press = -2.56997089978035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8430.5202 -8430.5202 -8496.3056 -8496.3056 254.59627 254.59627 23458.543 23458.543 256.07478 256.07478 26000 -8431.8178 -8431.8178 -8494.9699 -8494.9699 244.40532 244.40532 23458.76 23458.76 674.26651 674.26651 Loop time of 53.3828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.829 hours/ns, 18.733 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.236 | 53.236 | 53.236 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.10994 | 0.10994 | 0.10994 | 0.0 | 0.21 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245576.0 ave 245576 max 245576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245576 Ave neighs/atom = 122.78800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.002205203595, Press = -1.79133122934753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8431.8178 -8431.8178 -8494.9699 -8494.9699 244.40532 244.40532 23458.76 23458.76 674.26651 674.26651 27000 -8428.3301 -8428.3301 -8493.3716 -8493.3716 251.71732 251.71732 23477.402 23477.402 -109.73706 -109.73706 Loop time of 54.78 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.217 hours/ns, 18.255 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.655 | 54.655 | 54.655 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088768 | 0.088768 | 0.088768 | 0.0 | 0.16 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160.00 ave 4160 max 4160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245404.0 ave 245404 max 245404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245404 Ave neighs/atom = 122.70200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.931808085916, Press = -0.45654088008088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8428.3301 -8428.3301 -8493.3716 -8493.3716 251.71732 251.71732 23477.402 23477.402 -109.73706 -109.73706 28000 -8431.8309 -8431.8309 -8499.2994 -8499.2994 261.11029 261.11029 23447.943 23447.943 503.806 503.806 Loop time of 53.4327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.617 ns/day, 14.842 hours/ns, 18.715 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.273 | 53.273 | 53.273 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.23 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245142.0 ave 245142 max 245142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245142 Ave neighs/atom = 122.57100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.980289144629, Press = -2.54589906486956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8431.8309 -8431.8309 -8499.2994 -8499.2994 261.11029 261.11029 23447.943 23447.943 503.806 503.806 29000 -8428.1947 -8428.1947 -8495.5547 -8495.5547 260.69008 260.69008 23481.65 23481.65 -1032.9529 -1032.9529 Loop time of 50.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.811 | 50.811 | 50.811 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 0.07 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.089789 | 0.089789 | 0.089789 | 0.0 | 0.18 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245642.0 ave 245642 max 245642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245642 Ave neighs/atom = 122.82100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.067646575992, Press = -1.0059270250493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8428.1947 -8428.1947 -8495.5547 -8495.5547 260.69008 260.69008 23481.65 23481.65 -1032.9529 -1032.9529 30000 -8430.4325 -8430.4325 -8498.0697 -8498.0697 261.76316 261.76316 23471.545 23471.545 -912.32044 -912.32044 Loop time of 53.6055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.655 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.459 | 53.459 | 53.459 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.20 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245014.0 ave 245014 max 245014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245014 Ave neighs/atom = 122.50700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081096322512, Press = -1.42128856143251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8430.4325 -8430.4325 -8498.0697 -8498.0697 261.76316 261.76316 23471.545 23471.545 -912.32044 -912.32044 31000 -8434.224 -8434.224 -8497.87 -8497.87 246.31668 246.31668 23449.226 23449.226 701.22761 701.22761 Loop time of 51.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.434 hours/ns, 19.245 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.817 | 51.817 | 51.817 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.21 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245088.0 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 122.54400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.042632939278, Press = -1.03581159392231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8434.224 -8434.224 -8497.87 -8497.87 246.31668 246.31668 23449.226 23449.226 701.22761 701.22761 32000 -8429.8623 -8429.8623 -8496.1831 -8496.1831 256.66843 256.66843 23434.625 23434.625 2287.0887 2287.0887 Loop time of 53.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.830 hours/ns, 18.730 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.263 | 53.263 | 53.263 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089617 | 0.089617 | 0.089617 | 0.0 | 0.17 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245532.0 ave 245532 max 245532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245532 Ave neighs/atom = 122.76600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.979825061413, Press = -2.93289497981591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8429.8623 -8429.8623 -8496.1831 -8496.1831 256.66843 256.66843 23434.625 23434.625 2287.0887 2287.0887 33000 -8432.6153 -8432.6153 -8497.16 -8497.16 249.79444 249.79444 23508.181 23508.181 -3695.0518 -3695.0518 Loop time of 50.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 1.727 ns/day, 13.900 hours/ns, 19.984 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.906 | 49.906 | 49.906 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.096766 | 0.096766 | 0.096766 | 0.0 | 0.19 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245862.0 ave 245862 max 245862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245862 Ave neighs/atom = 122.93100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988312560939, Press = -2.06491039194339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8432.6153 -8432.6153 -8497.16 -8497.16 249.79444 249.79444 23508.181 23508.181 -3695.0518 -3695.0518 34000 -8429.6021 -8429.6021 -8494.9374 -8494.9374 252.85455 252.85455 23456.258 23456.258 866.19169 866.19169 Loop time of 52.1199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.187 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.993 | 51.993 | 51.993 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089624 | 0.089624 | 0.089624 | 0.0 | 0.17 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244444.0 ave 244444 max 244444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244444 Ave neighs/atom = 122.22200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.935648168033, Press = 0.0141646181689712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8429.6021 -8429.6021 -8494.9374 -8494.9374 252.85455 252.85455 23456.258 23456.258 866.19169 866.19169 35000 -8431.7795 -8431.7795 -8499.2396 -8499.2396 261.0775 261.0775 23458.563 23458.563 -397.87156 -397.87156 Loop time of 53.245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.790 hours/ns, 18.781 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.074 | 53.074 | 53.074 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.20 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245572.0 ave 245572 max 245572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245572 Ave neighs/atom = 122.78600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960236455918, Press = -1.95910669398144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8431.7795 -8431.7795 -8499.2396 -8499.2396 261.0775 261.0775 23458.563 23458.563 -397.87156 -397.87156 36000 -8430.887 -8430.887 -8494.8317 -8494.8317 247.47273 247.47273 23468.907 23468.907 105.57166 105.57166 Loop time of 50.4733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.712 ns/day, 14.020 hours/ns, 19.812 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.328 | 50.328 | 50.328 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088367 | 0.088367 | 0.088367 | 0.0 | 0.18 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245318.0 ave 245318 max 245318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245318 Ave neighs/atom = 122.65900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.035172643588, Press = -1.36069301322865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8430.887 -8430.887 -8494.8317 -8494.8317 247.47273 247.47273 23468.907 23468.907 105.57166 105.57166 37000 -8430.3674 -8430.3674 -8494.1689 -8494.1689 246.91873 246.91873 23450.122 23450.122 1509.8773 1509.8773 Loop time of 53.0434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.852 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.882 | 52.882 | 52.882 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.24 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245130.0 ave 245130 max 245130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245130 Ave neighs/atom = 122.56500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.002334615753, Press = -1.58030060480101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8430.3674 -8430.3674 -8494.1689 -8494.1689 246.91873 246.91873 23450.122 23450.122 1509.8773 1509.8773 38000 -8433.8129 -8433.8129 -8497.6559 -8497.6559 247.07914 247.07914 23475.938 23475.938 -1466.3993 -1466.3993 Loop time of 52.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.801 | 52.801 | 52.801 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.099456 | 0.099456 | 0.099456 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245570.0 ave 245570 max 245570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245570 Ave neighs/atom = 122.78500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.954712547572, Press = -1.92313695180562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8433.8129 -8433.8129 -8497.6559 -8497.6559 247.07914 247.07914 23475.938 23475.938 -1466.3993 -1466.3993 39000 -8430.2953 -8430.2953 -8496.0266 -8496.0266 254.38701 254.38701 23465.544 23465.544 -113.42938 -113.42938 Loop time of 51.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.019 | 51.019 | 51.019 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.17 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245156.0 ave 245156 max 245156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245156 Ave neighs/atom = 122.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.88117600567, Press = -0.898805387301087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8430.2953 -8430.2953 -8496.0266 -8496.0266 254.38701 254.38701 23465.544 23465.544 -113.42938 -113.42938 40000 -8431.5385 -8431.5385 -8497.009 -8497.009 253.37739 253.37739 23423.799 23423.799 2813.9677 2813.9677 Loop time of 50.9144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.143 hours/ns, 19.641 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.749 | 50.749 | 50.749 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.05 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.25 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245270.0 ave 245270 max 245270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245270 Ave neighs/atom = 122.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.943805317774, Press = -0.96677106063875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8431.5385 -8431.5385 -8497.009 -8497.009 253.37739 253.37739 23423.799 23423.799 2813.9677 2813.9677 41000 -8429.3155 -8429.3155 -8497.288 -8497.288 263.06056 263.06056 23483.325 23483.325 -1480.1114 -1480.1114 Loop time of 47.101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.084 hours/ns, 21.231 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.976 | 46.976 | 46.976 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.088051 | 0.088051 | 0.088051 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246038.0 ave 246038 max 246038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246038 Ave neighs/atom = 123.01900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.957304756491, Press = -3.45266811541095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8429.3155 -8429.3155 -8497.288 -8497.288 263.06056 263.06056 23483.325 23483.325 -1480.1114 -1480.1114 42000 -8435.3034 -8435.3034 -8499.6782 -8499.6782 249.13703 249.13703 23479.259 23479.259 -2114.4809 -2114.4809 Loop time of 47.6162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.227 hours/ns, 21.001 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.49 | 47.49 | 47.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244958.0 ave 244958 max 244958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244958 Ave neighs/atom = 122.47900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.946953420641, Press = -0.299714879972666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8435.3034 -8435.3034 -8499.6782 -8499.6782 249.13703 249.13703 23479.259 23479.259 -2114.4809 -2114.4809 43000 -8429.0301 -8429.0301 -8495.565 -8495.565 257.49716 257.49716 23463.515 23463.515 303.12707 303.12707 Loop time of 48.2976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.416 hours/ns, 20.705 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.17 | 48.17 | 48.17 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091147 | 0.091147 | 0.091147 | 0.0 | 0.19 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244906.0 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.45300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.918369266757, Press = -1.04121827580025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8429.0301 -8429.0301 -8495.565 -8495.565 257.49716 257.49716 23463.515 23463.515 303.12707 303.12707 44000 -8431.9489 -8431.9489 -8496.9889 -8496.9889 251.71163 251.71163 23457.905 23457.905 206.06193 206.06193 Loop time of 49.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.163 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.45 | 49.45 | 49.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.05 Output | 7.73e-05 | 7.73e-05 | 7.73e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.22 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245280.0 ave 245280 max 245280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245280 Ave neighs/atom = 122.64000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.950306174275, Press = -1.04406410840143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8431.9489 -8431.9489 -8496.9889 -8496.9889 251.71163 251.71163 23457.905 23457.905 206.06193 206.06193 45000 -8431.1907 -8431.1907 -8498.6265 -8498.6265 260.98353 260.98353 23448.249 23448.249 650.00261 650.00261 Loop time of 49.1866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.663 hours/ns, 20.331 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.061 | 49.061 | 49.061 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.05 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.089167 | 0.089167 | 0.089167 | 0.0 | 0.18 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245492.0 ave 245492 max 245492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245492 Ave neighs/atom = 122.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.003823264218, Press = -1.13629551726361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8431.1907 -8431.1907 -8498.6265 -8498.6265 260.98353 260.98353 23448.249 23448.249 650.00261 650.00261 46000 -8431.4248 -8431.4248 -8496.4555 -8496.4555 251.67538 251.67538 23480.571 23480.571 -1282.5887 -1282.5887 Loop time of 49.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.521 | 49.521 | 49.521 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.22 Other | | 0.01308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245536.0 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.04330412485, Press = -0.831140048861685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8431.4248 -8431.4248 -8496.4555 -8496.4555 251.67538 251.67538 23480.571 23480.571 -1282.5887 -1282.5887 47000 -8429.8732 -8429.8732 -8497.4125 -8497.4125 261.38414 261.38414 23430.086 23430.086 2444.2845 2444.2845 Loop time of 48.4099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.657 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.265 | 48.265 | 48.265 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 0.05 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.22 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245290.0 ave 245290 max 245290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245290 Ave neighs/atom = 122.64500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087340642576, Press = -1.09954868212292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8429.8732 -8429.8732 -8497.4125 -8497.4125 261.38414 261.38414 23430.086 23430.086 2444.2845 2444.2845 48000 -8431.3485 -8431.3485 -8496.9964 -8496.9964 254.06417 254.06417 23478.518 23478.518 -1355.4202 -1355.4202 Loop time of 47.9154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.789 | 47.789 | 47.789 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089396 | 0.089396 | 0.089396 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245942.0 ave 245942 max 245942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245942 Ave neighs/atom = 122.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.104821570807, Press = -2.79206908427741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8431.3485 -8431.3485 -8496.9964 -8496.9964 254.06417 254.06417 23478.518 23478.518 -1355.4202 -1355.4202 49000 -8434.4988 -8434.4988 -8498.402 -8498.402 247.31225 247.31225 23491.984 23491.984 -2662.6723 -2662.6723 Loop time of 48.7242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.773 ns/day, 13.535 hours/ns, 20.524 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.599 | 48.599 | 48.599 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088734 | 0.088734 | 0.088734 | 0.0 | 0.18 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245106.0 ave 245106 max 245106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245106 Ave neighs/atom = 122.55300 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23462.9927716061 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0