# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650778174401*${_u_distance} variable latticeconst_converted equal 4.044650778174401*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0446507781744 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 pair_coeff * * Al #=== END kim_interactions ==================================== 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 66167.250676169 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.250676169/(1*1*${_u_distance}) variable V0_metal equal 66167.250676169/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.250676169*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.250676169 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.251 66167.251 2279.2565 2279.2565 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51477 796.51477 Loop time of 84.3519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.431 hours/ns, 11.855 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.1 | 84.1 | 84.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057868 | 0.057868 | 0.057868 | 0.0 | 0.07 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.17622 | 0.17622 | 0.17622 | 0.0 | 0.21 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51477 796.51477 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.54563 548.54563 Loop time of 92.7912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.775 hours/ns, 10.777 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.54 | 92.54 | 92.54 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037275 | 0.037275 | 0.037275 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.19581 | 0.19581 | 0.19581 | 0.0 | 0.21 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312660.0 ave 312660 max 312660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312660 Ave neighs/atom = 78.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.3213 264.3213 67217.302 67217.302 548.54563 548.54563 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79815 485.79815 Loop time of 89.1294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.758 hours/ns, 11.220 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.836 | 88.836 | 88.836 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077655 | 0.077655 | 0.077655 | 0.0 | 0.09 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.17734 | 0.17734 | 0.17734 | 0.0 | 0.20 Other | | 0.03832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312678.0 ave 312678 max 312678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312678 Ave neighs/atom = 78.169500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27541 267.27541 67264.825 67264.825 485.79815 485.79815 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87652 124.87652 Loop time of 86.8856 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.135 hours/ns, 11.509 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.614 | 86.614 | 86.614 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057552 | 0.057552 | 0.057552 | 0.0 | 0.07 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.1956 | 0.1956 | 0.1956 | 0.0 | 0.23 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312654.0 ave 312654 max 312654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312654 Ave neighs/atom = 78.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39709 270.39709 67251.479 67251.479 124.87652 124.87652 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60062 307.60062 Loop time of 89.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.762 hours/ns, 11.218 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.903 | 88.903 | 88.903 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.17731 | 0.17731 | 0.17731 | 0.0 | 0.20 Other | | 0.02354 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312526.0 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.131500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.980909521905, Press = 252.620190652467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22618 272.22618 67249.256 67249.256 307.60062 307.60062 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89814 512.89814 Loop time of 88.9693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.971 ns/day, 24.714 hours/ns, 11.240 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.675 | 88.675 | 88.675 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057099 | 0.057099 | 0.057099 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.21921 | 0.21921 | 0.21921 | 0.0 | 0.25 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312580.0 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680665226956, Press = 41.1092620693012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99449 270.99449 67245.185 67245.185 512.89814 512.89814 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95515 153.95515 Loop time of 90.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.233 hours/ns, 11.009 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.584 | 90.584 | 90.584 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.19776 | 0.19776 | 0.19776 | 0.0 | 0.22 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312562.0 ave 312562 max 312562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312562 Ave neighs/atom = 78.140500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.17065296589, Press = 28.695732922487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76433 268.76433 67254.082 67254.082 153.95515 153.95515 8000 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79516 -317.79516 Loop time of 87.2034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.223 hours/ns, 11.467 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.946 | 86.946 | 86.946 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03739 | 0.03739 | 0.03739 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.2013 | 0.2013 | 0.2013 | 0.0 | 0.23 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312596.0 ave 312596 max 312596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312596 Ave neighs/atom = 78.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.958619068946, Press = 13.7004297871352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13151.428 -13151.428 -13294.172 -13294.172 276.14942 276.14942 67298.294 67298.294 -317.79516 -317.79516 9000 -13152.828 -13152.828 -13295.296 -13295.296 275.61251 275.61251 67288.271 67288.271 -256.96646 -256.96646 Loop time of 85.0235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.618 hours/ns, 11.761 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.775 | 84.775 | 84.775 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057633 | 0.057633 | 0.057633 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1726 | 0.1726 | 0.1726 | 0.0 | 0.20 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312614.0 ave 312614 max 312614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312614 Ave neighs/atom = 78.153500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.779297050376, Press = 7.7780471116197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13152.828 -13152.828 -13295.296 -13295.296 275.61251 275.61251 67288.271 67288.271 -256.96646 -256.96646 10000 -13149.107 -13149.107 -13290.709 -13290.709 273.93831 273.93831 67298.698 67298.698 -66.704661 -66.704661 Loop time of 92.5804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.717 hours/ns, 10.801 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.274 | 92.274 | 92.274 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037728 | 0.037728 | 0.037728 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2307 | 0.2307 | 0.2307 | 0.0 | 0.25 Other | | 0.03822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530.0 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.132500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.62979954028, Press = 3.62837965075292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13149.107 -13149.107 -13290.709 -13290.709 273.93831 273.93831 67298.698 67298.698 -66.704661 -66.704661 11000 -13154.957 -13154.957 -13295.292 -13295.292 271.48838 271.48838 67277.581 67277.581 -236.43148 -236.43148 Loop time of 91.9113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.531 hours/ns, 10.880 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.633 | 91.633 | 91.633 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037748 | 0.037748 | 0.037748 | 0.0 | 0.04 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.22 Other | | 0.03855 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312588.0 ave 312588 max 312588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312588 Ave neighs/atom = 78.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.737582699801, Press = 1.997650662569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13154.957 -13154.957 -13295.292 -13295.292 271.48838 271.48838 67277.581 67277.581 -236.43148 -236.43148 12000 -13150.6 -13150.6 -13292.46 -13292.46 274.43746 274.43746 67300.314 67300.314 -183.9822 -183.9822 Loop time of 84.0225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.340 hours/ns, 11.902 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.795 | 83.795 | 83.795 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.17205 | 0.17205 | 0.17205 | 0.0 | 0.20 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312548.0 ave 312548 max 312548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312548 Ave neighs/atom = 78.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.722880204678, Press = 2.48376661675785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.6 -13150.6 -13292.46 -13292.46 274.43746 274.43746 67300.314 67300.314 -183.9822 -183.9822 13000 -13158.962 -13158.962 -13297.612 -13297.612 268.22771 268.22771 67277.426 67277.426 -382.45846 -382.45846 Loop time of 80.2068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.280 hours/ns, 12.468 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.972 | 79.972 | 79.972 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 0.07 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.20 Other | | 0.01805 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312632.0 ave 312632 max 312632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312632 Ave neighs/atom = 78.158000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.609941112732, Press = 2.8648178082096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13158.962 -13158.962 -13297.612 -13297.612 268.22771 268.22771 67277.426 67277.426 -382.45846 -382.45846 14000 -13150.151 -13150.151 -13291.838 -13291.838 274.10428 274.10428 67340.3 67340.3 -664.36359 -664.36359 Loop time of 83.9803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.328 hours/ns, 11.908 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.712 | 83.712 | 83.712 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038805 | 0.038805 | 0.038805 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.21117 | 0.21117 | 0.21117 | 0.0 | 0.25 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312572.0 ave 312572 max 312572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312572 Ave neighs/atom = 78.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.600942116724, Press = 1.18247718217462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.151 -13150.151 -13291.838 -13291.838 274.10428 274.10428 67340.3 67340.3 -664.36359 -664.36359 15000 -13156.546 -13156.546 -13294.48 -13294.48 266.84272 266.84272 67347.278 67347.278 -1000.1118 -1000.1118 Loop time of 74.9723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.826 hours/ns, 13.338 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.738 | 74.738 | 74.738 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05692 | 0.05692 | 0.05692 | 0.0 | 0.08 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.21 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312594.0 ave 312594 max 312594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312594 Ave neighs/atom = 78.148500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.517299872572, Press = -0.801416053374882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13156.546 -13156.546 -13294.48 -13294.48 266.84272 266.84272 67347.278 67347.278 -1000.1118 -1000.1118 16000 -13150.538 -13150.538 -13291.174 -13291.174 272.06975 272.06975 67362.887 67362.887 -879.39243 -879.39243 Loop time of 74.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.711 hours/ns, 13.412 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.346 | 74.346 | 74.346 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037401 | 0.037401 | 0.037401 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.21 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312618.0 ave 312618 max 312618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312618 Ave neighs/atom = 78.154500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.516448983431, Press = -1.53567666967266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13150.538 -13150.538 -13291.174 -13291.174 272.06975 272.06975 67362.887 67362.887 -879.39243 -879.39243 17000 -13154.179 -13154.179 -13294.396 -13294.396 271.2589 271.2589 67291.647 67291.647 -273.58082 -273.58082 Loop time of 75.3644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.935 hours/ns, 13.269 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.145 | 75.145 | 75.145 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036984 | 0.036984 | 0.036984 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.22 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312564.0 ave 312564 max 312564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312564 Ave neighs/atom = 78.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.45266860258, Press = -0.444679908640152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13154.179 -13154.179 -13294.396 -13294.396 271.2589 271.2589 67291.647 67291.647 -273.58082 -273.58082 18000 -13150.023 -13150.023 -13292.491 -13292.491 275.61376 275.61376 67268.649 67268.649 198.48422 198.48422 Loop time of 74.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.712 hours/ns, 13.411 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.329 | 74.329 | 74.329 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037147 | 0.037147 | 0.037147 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.17927 | 0.17927 | 0.17927 | 0.0 | 0.24 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312548.0 ave 312548 max 312548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312548 Ave neighs/atom = 78.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.43951404793, Press = -0.245072983251806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13150.023 -13150.023 -13292.491 -13292.491 275.61376 275.61376 67268.649 67268.649 198.48422 198.48422 19000 -13147.845 -13147.845 -13289.633 -13289.633 274.29721 274.29721 67243.678 67243.678 699.91645 699.91645 Loop time of 75.3931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.943 hours/ns, 13.264 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.158 | 75.158 | 75.158 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037286 | 0.037286 | 0.037286 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.17964 | 0.17964 | 0.17964 | 0.0 | 0.24 Other | | 0.01826 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312620.0 ave 312620 max 312620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312620 Ave neighs/atom = 78.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.475461781816, Press = 0.467127421767541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13147.845 -13147.845 -13289.633 -13289.633 274.29721 274.29721 67243.678 67243.678 699.91645 699.91645 20000 -13153.203 -13153.203 -13290.841 -13290.841 266.26859 266.26859 67193.483 67193.483 1064.517 1064.517 Loop time of 79.197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.999 hours/ns, 12.627 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.92 | 78.92 | 78.92 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077406 | 0.077406 | 0.077406 | 0.0 | 0.10 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18084 | 0.18084 | 0.18084 | 0.0 | 0.23 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312686.0 ave 312686 max 312686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312686 Ave neighs/atom = 78.171500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.628560735765, Press = 0.958669564000121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13153.203 -13153.203 -13290.841 -13290.841 266.26859 266.26859 67193.483 67193.483 1064.517 1064.517 21000 -13149.11 -13149.11 -13290.978 -13290.978 274.45463 274.45463 67159.854 67159.854 1480.0809 1480.0809 Loop time of 72.2275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.063 hours/ns, 13.845 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.013 | 72.013 | 72.013 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03727 | 0.03727 | 0.03727 | 0.0 | 0.05 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.22 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312680.0 ave 312680 max 312680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312680 Ave neighs/atom = 78.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.713995076717, Press = 2.02419030056142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13149.11 -13149.11 -13290.978 -13290.978 274.45463 274.45463 67159.854 67159.854 1480.0809 1480.0809 22000 -13153.37 -13153.37 -13293.683 -13293.683 271.44475 271.44475 67163.583 67163.583 1208.3837 1208.3837 Loop time of 70.2865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.524 hours/ns, 14.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.073 | 70.073 | 70.073 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 0.23 Other | | 0.01798 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312614.0 ave 312614 max 312614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312614 Ave neighs/atom = 78.153500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.759051661447, Press = 2.49315406638123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13153.37 -13153.37 -13293.683 -13293.683 271.44475 271.44475 67163.583 67163.583 1208.3837 1208.3837 23000 -13149.927 -13149.927 -13291.667 -13291.667 274.20677 274.20677 67265.946 67265.946 210.63803 210.63803 Loop time of 70.6884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.636 hours/ns, 14.147 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.474 | 70.474 | 70.474 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03701 | 0.03701 | 0.03701 | 0.0 | 0.05 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.22 Other | | 0.01824 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312628.0 ave 312628 max 312628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312628 Ave neighs/atom = 78.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.862335718815, Press = 1.49677557357145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13149.927 -13149.927 -13291.667 -13291.667 274.20677 274.20677 67265.946 67265.946 210.63803 210.63803 24000 -13156.534 -13156.534 -13295.613 -13295.613 269.05784 269.05784 67268.558 67268.558 -116.65981 -116.65981 Loop time of 70.4195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.227 ns/day, 19.561 hours/ns, 14.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.206 | 70.206 | 70.206 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036946 | 0.036946 | 0.036946 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15874 | 0.15874 | 0.15874 | 0.0 | 0.23 Other | | 0.01806 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312616.0 ave 312616 max 312616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312616 Ave neighs/atom = 78.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828614101485, Press = 1.37603804964868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13156.534 -13156.534 -13295.613 -13295.613 269.05784 269.05784 67268.558 67268.558 -116.65981 -116.65981 25000 -13153.497 -13153.497 -13293.558 -13293.558 270.95876 270.95876 67305.719 67305.719 -411.92593 -411.92593 Loop time of 70.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.570 hours/ns, 14.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.238 | 70.238 | 70.238 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03668 | 0.03668 | 0.03668 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.23 Other | | 0.01795 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312558.0 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.139500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844143845915, Press = 0.167886348007977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13153.497 -13153.497 -13293.558 -13293.558 270.95876 270.95876 67305.719 67305.719 -411.92593 -411.92593 26000 -13148.846 -13148.846 -13291.119 -13291.119 275.23598 275.23598 67347.296 67347.296 -636.88491 -636.88491 Loop time of 70.8826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.690 hours/ns, 14.108 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.668 | 70.668 | 70.668 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037329 | 0.037329 | 0.037329 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 0.22 Other | | 0.01813 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312640.0 ave 312640 max 312640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312640 Ave neighs/atom = 78.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.885959801947, Press = -0.0330681212805373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13148.846 -13148.846 -13291.119 -13291.119 275.23598 275.23598 67347.296 67347.296 -636.88491 -636.88491 27000 -13152.748 -13152.748 -13293.413 -13293.413 272.12554 272.12554 67339.588 67339.588 -779.14848 -779.14848 Loop time of 70.6337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.620 hours/ns, 14.158 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.42 | 70.42 | 70.42 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037096 | 0.037096 | 0.037096 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.22 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312540.0 ave 312540 max 312540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312540 Ave neighs/atom = 78.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.979539490004, Press = -1.25028024051489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13152.748 -13152.748 -13293.413 -13293.413 272.12554 272.12554 67339.588 67339.588 -779.14848 -779.14848 28000 -13148.644 -13148.644 -13289.419 -13289.419 272.33847 272.33847 67305.071 67305.071 -67.323832 -67.323832 Loop time of 70.9612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.711 hours/ns, 14.092 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.746 | 70.746 | 70.746 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036879 | 0.036879 | 0.036879 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.23 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484.0 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.021624679577, Press = -0.914314703491728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13148.644 -13148.644 -13289.419 -13289.419 272.33847 272.33847 67305.071 67305.071 -67.323832 -67.323832 29000 -13153.393 -13153.393 -13293.671 -13293.671 271.37781 271.37781 67266.267 67266.267 59.765269 59.765269 Loop time of 70.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.647 hours/ns, 14.138 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.514 | 70.514 | 70.514 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03736 | 0.03736 | 0.03736 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.23 Other | | 0.01814 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312544.0 ave 312544 max 312544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312544 Ave neighs/atom = 78.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.053342598249, Press = -0.536978372445821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13153.393 -13153.393 -13293.671 -13293.671 271.37781 271.37781 67266.267 67266.267 59.765269 59.765269 30000 -13151.319 -13151.319 -13292.365 -13292.365 272.86252 272.86252 67246.022 67246.022 382.87859 382.87859 Loop time of 70.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.692 hours/ns, 14.106 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.674 | 70.674 | 70.674 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037084 | 0.037084 | 0.037084 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16052 | 0.16052 | 0.16052 | 0.0 | 0.23 Other | | 0.01859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312598.0 ave 312598 max 312598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312598 Ave neighs/atom = 78.149500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059563962261, Press = -0.233929042410272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13151.319 -13151.319 -13292.365 -13292.365 272.86252 272.86252 67246.022 67246.022 382.87859 382.87859 31000 -13155.254 -13155.254 -13294.151 -13294.151 268.7045 268.7045 67244.194 67244.194 223.39313 223.39313 Loop time of 70.6514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.625 hours/ns, 14.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.437 | 70.437 | 70.437 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036866 | 0.036866 | 0.036866 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15901 | 0.15901 | 0.15901 | 0.0 | 0.23 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600.0 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.150000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.061914053057, Press = 0.296295230576981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13155.254 -13155.254 -13294.151 -13294.151 268.7045 268.7045 67244.194 67244.194 223.39313 223.39313 32000 -13148.9 -13148.9 -13293.307 -13293.307 279.36544 279.36544 67280.904 67280.904 18.159399 18.159399 Loop time of 70.1678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.491 hours/ns, 14.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.954 | 69.954 | 69.954 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037031 | 0.037031 | 0.037031 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.23 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312536.0 ave 312536 max 312536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312536 Ave neighs/atom = 78.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.053069515015, Press = 0.475756742696995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13148.9 -13148.9 -13293.307 -13293.307 279.36544 279.36544 67280.904 67280.904 18.159399 18.159399 33000 -13153.626 -13153.626 -13293.104 -13293.104 269.82944 269.82944 67256.44 67256.44 153.80211 153.80211 Loop time of 70.3451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.540 hours/ns, 14.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.13 | 70.13 | 70.13 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036968 | 0.036968 | 0.036968 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 0.23 Other | | 0.01819 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312594.0 ave 312594 max 312594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312594 Ave neighs/atom = 78.148500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.039042485519, Press = 0.316094987529062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13153.626 -13153.626 -13293.104 -13293.104 269.82944 269.82944 67256.44 67256.44 153.80211 153.80211 34000 -13149.669 -13149.669 -13292.37 -13292.37 276.06381 276.06381 67242.854 67242.854 463.10499 463.10499 Loop time of 70.2324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.509 hours/ns, 14.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.019 | 70.019 | 70.019 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.23 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312620.0 ave 312620 max 312620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312620 Ave neighs/atom = 78.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004946789735, Press = 0.434060445707322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13149.669 -13149.669 -13292.37 -13292.37 276.06381 276.06381 67242.854 67242.854 463.10499 463.10499 35000 -13156.22 -13156.22 -13293.329 -13293.329 265.24617 265.24617 67199.67 67199.67 819.84072 819.84072 Loop time of 70.7202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.644 hours/ns, 14.140 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.506 | 70.506 | 70.506 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037328 | 0.037328 | 0.037328 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.22 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312654.0 ave 312654 max 312654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312654 Ave neighs/atom = 78.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.992505251574, Press = 0.486063961833305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13156.22 -13156.22 -13293.329 -13293.329 265.24617 265.24617 67199.67 67199.67 819.84072 819.84072 36000 -13150.756 -13150.756 -13292.453 -13292.453 274.12237 274.12237 67224.446 67224.446 687.33156 687.33156 Loop time of 70.4523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.570 hours/ns, 14.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.238 | 70.238 | 70.238 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.05 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.23 Other | | 0.01809 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312630.0 ave 312630 max 312630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312630 Ave neighs/atom = 78.157500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981360708476, Press = 0.77665807522835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13150.756 -13150.756 -13292.453 -13292.453 274.12237 274.12237 67224.446 67224.446 687.33156 687.33156 37000 -13153.911 -13153.911 -13294.916 -13294.916 272.78336 272.78336 67207.165 67207.165 662.43137 662.43137 Loop time of 70.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.679 hours/ns, 14.116 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.629 | 70.629 | 70.629 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036925 | 0.036925 | 0.036925 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.22 Other | | 0.01807 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312674.0 ave 312674 max 312674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312674 Ave neighs/atom = 78.168500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923755085072, Press = 1.05876596526531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13153.911 -13153.911 -13294.916 -13294.916 272.78336 272.78336 67207.165 67207.165 662.43137 662.43137 38000 -13152.515 -13152.515 -13292.159 -13292.159 270.14931 270.14931 67228.212 67228.212 604.85433 604.85433 Loop time of 70.612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.614 hours/ns, 14.162 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.397 | 70.397 | 70.397 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.23 Other | | 0.01818 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312730.0 ave 312730 max 312730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312730 Ave neighs/atom = 78.182500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919664360641, Press = 1.31778222512546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13152.515 -13152.515 -13292.159 -13292.159 270.14931 270.14931 67228.212 67228.212 604.85433 604.85433 39000 -13154.349 -13154.349 -13296.188 -13296.188 274.39652 274.39652 67260.312 67260.312 -43.312339 -43.312339 Loop time of 70.3045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.529 hours/ns, 14.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.089 | 70.089 | 70.089 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037039 | 0.037039 | 0.037039 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1599 | 0.1599 | 0.1599 | 0.0 | 0.23 Other | | 0.0181 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312622.0 ave 312622 max 312622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312622 Ave neighs/atom = 78.155500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.877744433233, Press = 2.06956173417419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13154.349 -13154.349 -13296.188 -13296.188 274.39652 274.39652 67260.312 67260.312 -43.312339 -43.312339 40000 -13151.662 -13151.662 -13294.034 -13294.034 275.42897 275.42897 67296.142 67296.142 -286.10604 -286.10604 Loop time of 70.1744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.493 hours/ns, 14.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.959 | 69.959 | 69.959 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037099 | 0.037099 | 0.037099 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.23 Other | | 0.0183 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312570.0 ave 312570 max 312570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312570 Ave neighs/atom = 78.142500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878823462724, Press = 1.09625357362026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13151.662 -13151.662 -13294.034 -13294.034 275.42897 275.42897 67296.142 67296.142 -286.10604 -286.10604 41000 -13152.06 -13152.06 -13294.637 -13294.637 275.82512 275.82512 67289.754 67289.754 -266.22242 -266.22242 Loop time of 70.8713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.686 hours/ns, 14.110 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.656 | 70.656 | 70.656 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 0.05 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.15961 | 0.15961 | 0.15961 | 0.0 | 0.23 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312596.0 ave 312596 max 312596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312596 Ave neighs/atom = 78.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890580688406, Press = 0.664830746359511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13152.06 -13152.06 -13294.637 -13294.637 275.82512 275.82512 67289.754 67289.754 -266.22242 -266.22242 42000 -13149.616 -13149.616 -13290.502 -13290.502 272.55217 272.55217 67328.157 67328.157 -445.92441 -445.92441 Loop time of 69.8913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.414 hours/ns, 14.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.678 | 69.678 | 69.678 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037042 | 0.037042 | 0.037042 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.23 Other | | 0.01813 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312566.0 ave 312566 max 312566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312566 Ave neighs/atom = 78.141500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911323203476, Press = 0.51261312349316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13149.616 -13149.616 -13290.502 -13290.502 272.55217 272.55217 67328.157 67328.157 -445.92441 -445.92441 43000 -13148.702 -13148.702 -13293.291 -13293.291 279.71765 279.71765 67333.909 67333.909 -676.53085 -676.53085 Loop time of 69.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.436 hours/ns, 14.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.755 | 69.755 | 69.755 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036835 | 0.036835 | 0.036835 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.23 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312580.0 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912612663981, Press = 0.437549558625849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13148.702 -13148.702 -13293.291 -13293.291 279.71765 279.71765 67333.909 67333.909 -676.53085 -676.53085 44000 -13152.428 -13152.428 -13289.858 -13289.858 265.86783 265.86783 67348.152 67348.152 -660.34073 -660.34073 Loop time of 69.5334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.315 hours/ns, 14.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.322 | 69.322 | 69.322 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036524 | 0.036524 | 0.036524 | 0.0 | 0.05 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.23 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312618.0 ave 312618 max 312618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312618 Ave neighs/atom = 78.154500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 67273.9214952025 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0