# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650807976723*${_u_distance} variable latticeconst_converted equal 4.044650807976723*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465080797672 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_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 66167.2521387954 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2521387954*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2521387954 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.806 -13298.806 -13440 -13440 273.15 273.15 66167.252 66167.252 2279.253 2279.253 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51605 796.51605 Loop time of 88.3968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.555 hours/ns, 11.313 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 | 88.093 | 88.093 | 88.093 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.07 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.22382 | 0.22382 | 0.22382 | 0.0 | 0.25 Other | | 0.02021 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13142.643 -13142.643 -13293.567 -13293.567 291.97237 291.97237 67223.723 67223.723 796.51605 796.51605 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.32122 264.32122 67217.301 67217.301 548.56039 548.56039 Loop time of 90.5447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.151 hours/ns, 11.044 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.243 | 90.243 | 90.243 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.07 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.22153 | 0.22153 | 0.22153 | 0.0 | 0.24 Other | | 0.01984 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310702.0 ave 310702 max 310702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310702 Ave neighs/atom = 77.675500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13158.024 -13158.024 -13294.654 -13294.654 264.32122 264.32122 67217.301 67217.301 548.56039 548.56039 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27545 267.27545 67264.824 67264.824 485.80662 485.80662 Loop time of 93.5173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.977 hours/ns, 10.693 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.177 | 93.177 | 93.177 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060121 | 0.060121 | 0.060121 | 0.0 | 0.06 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.26075 | 0.26075 | 0.26075 | 0.0 | 0.28 Other | | 0.01975 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310564.0 ave 310564 max 310564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310564 Ave neighs/atom = 77.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13148.569 -13148.569 -13286.727 -13286.727 267.27545 267.27545 67264.824 67264.824 485.80662 485.80662 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39702 270.39702 67251.478 67251.478 124.88604 124.88604 Loop time of 91.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.389 hours/ns, 10.941 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.148 | 91.148 | 91.148 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 0.04 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.21 Other | | 0.02008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212.0 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13155.15 -13155.15 -13294.921 -13294.921 270.39702 270.39702 67251.478 67251.478 124.88604 124.88604 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22625 272.22625 67249.255 67249.255 307.59989 307.59989 Loop time of 92.9104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.808 hours/ns, 10.763 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.588 | 92.588 | 92.588 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.04 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.26296 | 0.26296 | 0.26296 | 0.0 | 0.28 Other | | 0.02003 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310576.0 ave 310576 max 310576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310576 Ave neighs/atom = 77.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.980909062084, Press = 252.620622259154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13152.5 -13152.5 -13293.216 -13293.216 272.22625 272.22625 67249.255 67249.255 307.59989 307.59989 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99452 270.99452 67245.181 67245.181 512.93314 512.93314 Loop time of 94.6492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.913 ns/day, 26.291 hours/ns, 10.565 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.409 | 94.409 | 94.409 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042013 | 0.042013 | 0.042013 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.17728 | 0.17728 | 0.17728 | 0.0 | 0.19 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310496.0 ave 310496 max 310496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310496 Ave neighs/atom = 77.624000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.680665689188, Press = 41.1087042034274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13150.846 -13150.846 -13290.927 -13290.927 270.99452 270.99452 67245.181 67245.181 512.93314 512.93314 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76434 268.76434 67254.075 67254.075 154.04625 154.04625 Loop time of 93.2244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.896 hours/ns, 10.727 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.819 | 92.819 | 92.819 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084716 | 0.084716 | 0.084716 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.28046 | 0.28046 | 0.28046 | 0.0 | 0.30 Other | | 0.03989 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170652860707, Press = 28.695768571417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13154.276 -13154.276 -13293.203 -13293.203 268.76434 268.76434 67254.075 67254.075 154.04625 154.04625 8000 -13151.427 -13151.427 -13294.172 -13294.172 276.1497 276.1497 67298.289 67298.289 -317.74961 -317.74961 Loop time of 93.3237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.923 hours/ns, 10.715 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.015 | 93.015 | 93.015 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08201 | 0.08201 | 0.08201 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20674 | 0.20674 | 0.20674 | 0.0 | 0.22 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310490.0 ave 310490 max 310490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310490 Ave neighs/atom = 77.622500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.958623292885, Press = 13.7007166095798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13151.427 -13151.427 -13294.172 -13294.172 276.1497 276.1497 67298.289 67298.289 -317.74961 -317.74961 9000 -13152.829 -13152.829 -13295.296 -13295.296 275.6121 275.6121 67288.27 67288.27 -256.96683 -256.96683 Loop time of 93.7056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.029 hours/ns, 10.672 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.452 | 93.452 | 93.452 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046821 | 0.046821 | 0.046821 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18611 | 0.18611 | 0.18611 | 0.0 | 0.20 Other | | 0.02084 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310520.0 ave 310520 max 310520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310520 Ave neighs/atom = 77.630000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779216834184, Press = 7.77826090670048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13152.829 -13152.829 -13295.296 -13295.296 275.6121 275.6121 67288.27 67288.27 -256.96683 -256.96683 10000 -13149.106 -13149.106 -13290.708 -13290.708 273.93894 273.93894 67298.69 67298.69 -66.571982 -66.571982 Loop time of 93.5469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.985 hours/ns, 10.690 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.279 | 93.279 | 93.279 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039817 | 0.039817 | 0.039817 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20842 | 0.20842 | 0.20842 | 0.0 | 0.22 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310658.0 ave 310658 max 310658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310658 Ave neighs/atom = 77.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.629766696413, Press = 3.62823984615533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13149.106 -13149.106 -13290.708 -13290.708 273.93894 273.93894 67298.69 67298.69 -66.571982 -66.571982 11000 -13154.945 -13154.945 -13295.286 -13295.286 271.50016 271.50016 67277.641 67277.641 -236.62359 -236.62359 Loop time of 93.6813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.023 hours/ns, 10.674 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.366 | 93.366 | 93.366 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059516 | 0.059516 | 0.059516 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.23637 | 0.23637 | 0.23637 | 0.0 | 0.25 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310442.0 ave 310442 max 310442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310442 Ave neighs/atom = 77.610500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.738012196806, Press = 1.99932125292756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13154.945 -13154.945 -13295.286 -13295.286 271.50016 271.50016 67277.641 67277.641 -236.62359 -236.62359 12000 -13150.578 -13150.578 -13292.447 -13292.447 274.4568 274.4568 67300.486 67300.486 -184.86069 -184.86069 Loop time of 87.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.985 ns/day, 24.360 hours/ns, 11.403 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.446 | 87.446 | 87.446 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.05 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.22 Other | | 0.02044 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486.0 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.621500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.72535833339, Press = 2.48339929275526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.578 -13150.578 -13292.447 -13292.447 274.4568 274.4568 67300.486 67300.486 -184.86069 -184.86069 13000 -13158.776 -13158.776 -13297.506 -13297.506 268.38273 268.38273 67279.944 67279.944 -402.24719 -402.24719 Loop time of 82.4884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.913 hours/ns, 12.123 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.261 | 82.261 | 82.261 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040057 | 0.040057 | 0.040057 | 0.0 | 0.05 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.20 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310506.0 ave 310506 max 310506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310506 Ave neighs/atom = 77.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.609747555927, Press = 2.90331922812926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13158.776 -13158.776 -13297.506 -13297.506 268.38273 268.38273 67279.944 67279.944 -402.24719 -402.24719 14000 -13149.954 -13149.954 -13291.72 -13291.72 274.25546 274.25546 67344.03 67344.03 -697.14298 -697.14298 Loop time of 84.921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.589 hours/ns, 11.776 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.593 | 84.593 | 84.593 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039609 | 0.039609 | 0.039609 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22802 | 0.22802 | 0.22802 | 0.0 | 0.27 Other | | 0.06025 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310682.0 ave 310682 max 310682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310682 Ave neighs/atom = 77.670500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.61021217674, Press = 1.19148544741265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13149.954 -13149.954 -13291.72 -13291.72 274.25546 274.25546 67344.03 67344.03 -697.14298 -697.14298 15000 -13157.024 -13157.024 -13294.718 -13294.718 266.37902 266.37902 67349.764 67349.764 -1049.1103 -1049.1103 Loop time of 85.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.462 | 85.462 | 85.462 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21352 | 0.21352 | 0.21352 | 0.0 | 0.25 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310358.0 ave 310358 max 310358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310358 Ave neighs/atom = 77.589500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.529275791745, Press = -0.71230981117717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13157.024 -13157.024 -13294.718 -13294.718 266.37902 266.37902 67349.764 67349.764 -1049.1103 -1049.1103 16000 -13150.097 -13150.097 -13290.927 -13290.927 272.44559 272.44559 67366.166 67366.166 -895.93319 -895.93319 Loop time of 86.214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.948 hours/ns, 11.599 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.966 | 85.966 | 85.966 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.18692 | 0.18692 | 0.18692 | 0.0 | 0.22 Other | | 0.02162 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486.0 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.621500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.525938671156, Press = -1.44200632819689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13150.097 -13150.097 -13290.927 -13290.927 272.44559 272.44559 67366.166 67366.166 -895.93319 -895.93319 17000 -13152.829 -13152.829 -13293.57 -13293.57 272.27318 272.27318 67290.272 67290.272 -191.40023 -191.40023 Loop time of 87.0537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.182 hours/ns, 11.487 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.804 | 86.804 | 86.804 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039564 | 0.039564 | 0.039564 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.19027 | 0.19027 | 0.19027 | 0.0 | 0.22 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310390.0 ave 310390 max 310390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310390 Ave neighs/atom = 77.597500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.457185507201, Press = -0.257855282574477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13152.829 -13152.829 -13293.57 -13293.57 272.27318 272.27318 67290.272 67290.272 -191.40023 -191.40023 18000 -13152.291 -13152.291 -13293.666 -13293.666 273.50065 273.50065 67261.129 67261.129 181.50067 181.50067 Loop time of 86.0718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.909 hours/ns, 11.618 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.845 | 85.845 | 85.845 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039452 | 0.039452 | 0.039452 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.19 Other | | 0.01996 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.465805382508, Press = -0.0870154542636332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13152.291 -13152.291 -13293.666 -13293.666 273.50065 273.50065 67261.129 67261.129 181.50067 181.50067 19000 -13150.367 -13150.367 -13290.949 -13290.949 271.96384 271.96384 67253.828 67253.828 469.68377 469.68377 Loop time of 84.2305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.397 hours/ns, 11.872 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.901 | 83.901 | 83.901 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059891 | 0.059891 | 0.059891 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.22977 | 0.22977 | 0.22977 | 0.0 | 0.27 Other | | 0.04007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310596.0 ave 310596 max 310596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310596 Ave neighs/atom = 77.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.40068378927, Press = 0.107814206823653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13150.367 -13150.367 -13290.949 -13290.949 271.96384 271.96384 67253.828 67253.828 469.68377 469.68377 20000 -13153.329 -13153.329 -13290.816 -13290.816 265.97923 265.97923 67216.544 67216.544 801.29699 801.29699 Loop time of 87.8492 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.403 hours/ns, 11.383 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.576 | 87.576 | 87.576 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060033 | 0.060033 | 0.060033 | 0.0 | 0.07 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.19274 | 0.19274 | 0.19274 | 0.0 | 0.22 Other | | 0.0202 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310514.0 ave 310514 max 310514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310514 Ave neighs/atom = 77.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.422927658312, Press = 0.524507854953497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13153.329 -13153.329 -13290.816 -13290.816 265.97923 265.97923 67216.544 67216.544 801.29699 801.29699 21000 -13156.054 -13156.054 -13294.777 -13294.777 268.36975 268.36975 67131.477 67131.477 1482.1609 1482.1609 Loop time of 81.0889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.525 hours/ns, 12.332 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.844 | 80.844 | 80.844 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.05 Output | 6.67e-05 | 6.67e-05 | 6.67e-05 | 0.0 | 0.00 Modify | 0.18515 | 0.18515 | 0.18515 | 0.0 | 0.23 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310508.0 ave 310508 max 310508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310508 Ave neighs/atom = 77.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.479958793275, Press = 0.952324952849488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13156.054 -13156.054 -13294.777 -13294.777 268.36975 268.36975 67131.477 67131.477 1482.1609 1482.1609 22000 -13149.835 -13149.835 -13291.499 -13291.499 274.0585 274.0585 67176.941 67176.941 1234.7588 1234.7588 Loop time of 77.7796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.605 hours/ns, 12.857 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.533 | 77.533 | 77.533 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05974 | 0.05974 | 0.05974 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.21 Other | | 0.02017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310740.0 ave 310740 max 310740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310740 Ave neighs/atom = 77.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.415810111212, Press = 1.49258730881652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13149.835 -13149.835 -13291.499 -13291.499 274.0585 274.0585 67176.941 67176.941 1234.7588 1234.7588 23000 -13153.144 -13153.144 -13293.767 -13293.767 272.04332 272.04332 67212.055 67212.055 662.05882 662.05882 Loop time of 77.7404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.595 hours/ns, 12.863 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.491 | 77.491 | 77.491 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059957 | 0.059957 | 0.059957 | 0.0 | 0.08 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.22 Other | | 0.01983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310454.0 ave 310454 max 310454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310454 Ave neighs/atom = 77.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.430360171131, Press = 1.74912364181222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13153.144 -13153.144 -13293.767 -13293.767 272.04332 272.04332 67212.055 67212.055 662.05882 662.05882 24000 -13149.362 -13149.362 -13292.281 -13292.281 276.48604 276.48604 67251.24 67251.24 383.99115 383.99115 Loop time of 77.0058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.122 ns/day, 21.390 hours/ns, 12.986 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.759 | 76.759 | 76.759 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05964 | 0.05964 | 0.05964 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.22 Other | | 0.01983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.560290262824, Press = 1.74782405819499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13149.362 -13149.362 -13292.281 -13292.281 276.48604 276.48604 67251.24 67251.24 383.99115 383.99115 25000 -13152.561 -13152.561 -13293.494 -13293.494 272.64507 272.64507 67258.168 67258.168 155.29548 155.29548 Loop time of 78.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.809 hours/ns, 12.737 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.284 | 78.284 | 78.284 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.21 Other | | 0.0202 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310516.0 ave 310516 max 310516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310516 Ave neighs/atom = 77.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.60808276795, Press = 1.33174319708623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13152.561 -13152.561 -13293.494 -13293.494 272.64507 272.64507 67258.168 67258.168 155.29548 155.29548 26000 -13152.634 -13152.634 -13294.001 -13294.001 273.48383 273.48383 67251.466 67251.466 233.56401 233.56401 Loop time of 78.6888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.858 hours/ns, 12.708 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.399 | 78.399 | 78.399 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2291 | 0.2291 | 0.2291 | 0.0 | 0.29 Other | | 0.02113 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310418.0 ave 310418 max 310418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310418 Ave neighs/atom = 77.604500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.701086892997, Press = 1.98332452179354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13152.634 -13152.634 -13294.001 -13294.001 273.48383 273.48383 67251.466 67251.466 233.56401 233.56401 27000 -13146.71 -13146.71 -13290.296 -13290.296 277.7771 277.7771 67323.988 67323.988 -324.03651 -324.03651 Loop time of 75.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.872 hours/ns, 13.309 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.891 | 74.891 | 74.891 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18741 | 0.18741 | 0.18741 | 0.0 | 0.25 Other | | 0.01994 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310552.0 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.731419777339, Press = 2.3181127112467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13146.71 -13146.71 -13290.296 -13290.296 277.7771 277.7771 67323.988 67323.988 -324.03651 -324.03651 28000 -13153.232 -13153.232 -13292.271 -13292.271 268.9819 268.9819 67322.957 67322.957 -496.50611 -496.50611 Loop time of 77.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.527 hours/ns, 12.903 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.273 | 77.273 | 77.273 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039584 | 0.039584 | 0.039584 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.22 Other | | 0.01993 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310316.0 ave 310316 max 310316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310316 Ave neighs/atom = 77.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.790685364157, Press = 1.71351434851816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13153.232 -13153.232 -13292.271 -13292.271 268.9819 268.9819 67322.957 67322.957 -496.50611 -496.50611 29000 -13150.943 -13150.943 -13291.882 -13291.882 272.65637 272.65637 67337.087 67337.087 -607.24172 -607.24172 Loop time of 76.523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.256 hours/ns, 13.068 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.277 | 76.277 | 76.277 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059714 | 0.059714 | 0.059714 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.22 Other | | 0.0198 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310398.0 ave 310398 max 310398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310398 Ave neighs/atom = 77.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.773054745465, Press = 1.17985665088277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13150.943 -13150.943 -13291.882 -13291.882 272.65637 272.65637 67337.087 67337.087 -607.24172 -607.24172 30000 -13157.022 -13157.022 -13295.264 -13295.264 267.43733 267.43733 67275.106 67275.106 -194.54972 -194.54972 Loop time of 75.9066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.085 hours/ns, 13.174 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.682 | 75.682 | 75.682 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039334 | 0.039334 | 0.039334 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.22 Other | | 0.01987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310282.0 ave 310282 max 310282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310282 Ave neighs/atom = 77.570500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.742308689415, Press = 0.446400030427196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13157.022 -13157.022 -13295.264 -13295.264 267.43733 267.43733 67275.106 67275.106 -194.54972 -194.54972 31000 -13151.075 -13151.075 -13291.83 -13291.83 272.3003 272.3003 67289.564 67289.564 -96.146267 -96.146267 Loop time of 74.9876 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.830 hours/ns, 13.336 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.754 | 74.754 | 74.754 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17212 | 0.17212 | 0.17212 | 0.0 | 0.23 Other | | 0.02221 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310472.0 ave 310472 max 310472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310472 Ave neighs/atom = 77.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.69792164208, Press = 0.567577966653107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13151.075 -13151.075 -13291.83 -13291.83 272.3003 272.3003 67289.564 67289.564 -96.146267 -96.146267 32000 -13156.247 -13156.247 -13296.574 -13296.574 271.47206 271.47206 67280.846 67280.846 -278.31726 -278.31726 Loop time of 73.7036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.473 hours/ns, 13.568 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.465 | 73.465 | 73.465 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039127 | 0.039127 | 0.039127 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17973 | 0.17973 | 0.17973 | 0.0 | 0.24 Other | | 0.01979 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310310.0 ave 310310 max 310310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310310 Ave neighs/atom = 77.577500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.666183145739, Press = 0.349207711615629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13156.247 -13156.247 -13296.574 -13296.574 271.47206 271.47206 67280.846 67280.846 -278.31726 -278.31726 33000 -13153.281 -13153.281 -13293.716 -13293.716 271.68106 271.68106 67279.258 67279.258 -138.7869 -138.7869 Loop time of 72.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.065 hours/ns, 13.844 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.01 | 72.01 | 72.01 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.23 Other | | 0.01973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536.0 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.703437245586, Press = 0.145061150533443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13153.281 -13153.281 -13293.716 -13293.716 271.68106 271.68106 67279.258 67279.258 -138.7869 -138.7869 34000 -13152.226 -13152.226 -13294.2 -13294.2 274.65827 274.65827 67285.52 67285.52 -112.60778 -112.60778 Loop time of 72.1402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.198 ns/day, 20.039 hours/ns, 13.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.914 | 71.914 | 71.914 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039704 | 0.039704 | 0.039704 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.23 Other | | 0.01986 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310362.0 ave 310362 max 310362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310362 Ave neighs/atom = 77.590500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.715875118911, Press = 0.00699674335789722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13152.226 -13152.226 -13294.2 -13294.2 274.65827 274.65827 67285.52 67285.52 -112.60778 -112.60778 35000 -13153.106 -13153.106 -13295.387 -13295.387 275.25135 275.25135 67262.43 67262.43 50.895539 50.895539 Loop time of 71.7833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.204 ns/day, 19.940 hours/ns, 13.931 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.557 | 71.557 | 71.557 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039601 | 0.039601 | 0.039601 | 0.0 | 0.06 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.23 Other | | 0.01987 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310548.0 ave 310548 max 310548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310548 Ave neighs/atom = 77.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.724433040047, Press = -0.549087847078764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13153.106 -13153.106 -13295.387 -13295.387 275.25135 275.25135 67262.43 67262.43 50.895539 50.895539 36000 -13150.233 -13150.233 -13293.796 -13293.796 277.73324 277.73324 67251.773 67251.773 276.15848 276.15848 Loop time of 71.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.981 hours/ns, 13.902 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.707 | 71.707 | 71.707 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039472 | 0.039472 | 0.039472 | 0.0 | 0.05 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.23 Other | | 0.01978 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310542.0 ave 310542 max 310542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310542 Ave neighs/atom = 77.635500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.712459201249, Press = -0.626641078658352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13150.233 -13150.233 -13293.796 -13293.796 277.73324 277.73324 67251.773 67251.773 276.15848 276.15848 37000 -13152.607 -13152.607 -13293.317 -13293.317 272.21407 272.21407 67211.565 67211.565 714.18664 714.18664 Loop time of 70.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.479 hours/ns, 14.260 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.901 | 69.901 | 69.901 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040867 | 0.040867 | 0.040867 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16291 | 0.16291 | 0.16291 | 0.0 | 0.23 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310526.0 ave 310526 max 310526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310526 Ave neighs/atom = 77.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.754370328951, Press = -0.46782257759505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13152.607 -13152.607 -13293.317 -13293.317 272.21407 272.21407 67211.565 67211.565 714.18664 714.18664 38000 -13154.095 -13154.095 -13293.681 -13293.681 270.03781 270.03781 67206.732 67206.732 691.0556 691.0556 Loop time of 69.2981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.249 hours/ns, 14.430 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.077 | 69.077 | 69.077 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038377 | 0.038377 | 0.038377 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16345 | 0.16345 | 0.16345 | 0.0 | 0.24 Other | | 0.01926 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.72043189863, Press = -0.0962458099369281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13154.095 -13154.095 -13293.681 -13293.681 270.03781 270.03781 67206.732 67206.732 691.0556 691.0556 39000 -13147.254 -13147.254 -13292.889 -13292.889 281.74081 281.74081 67252.69 67252.69 330.00946 330.00946 Loop time of 69.3064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.252 hours/ns, 14.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.086 | 69.086 | 69.086 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038496 | 0.038496 | 0.038496 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.23 Other | | 0.01942 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310532.0 ave 310532 max 310532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310532 Ave neighs/atom = 77.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.77353578634, Press = 0.148608658329632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13147.254 -13147.254 -13292.889 -13292.889 281.74081 281.74081 67252.69 67252.69 330.00946 330.00946 40000 -13155.094 -13155.094 -13293.772 -13293.772 268.28148 268.28148 67243.302 67243.302 268.36223 268.36223 Loop time of 68.8624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.128 hours/ns, 14.522 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.644 | 68.644 | 68.644 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.23 Other | | 0.01919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310404.0 ave 310404 max 310404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310404 Ave neighs/atom = 77.601000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.809290872892, Press = 0.339866443502645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13155.094 -13155.094 -13293.772 -13293.772 268.28148 268.28148 67243.302 67243.302 268.36223 268.36223 41000 -13152.418 -13152.418 -13292.677 -13292.677 271.34068 271.34068 67243.405 67243.405 355.6616 355.6616 Loop time of 69.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.217 hours/ns, 14.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.96 | 68.96 | 68.96 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.23 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310426.0 ave 310426 max 310426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310426 Ave neighs/atom = 77.606500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.812097039334, Press = 0.302397242368469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13152.418 -13152.418 -13292.677 -13292.677 271.34068 271.34068 67243.405 67243.405 355.6616 355.6616 42000 -13151.747 -13151.747 -13293.587 -13293.587 274.39859 274.39859 67278.756 67278.756 -93.848433 -93.848433 Loop time of 68.8693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.130 hours/ns, 14.520 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.648 | 68.648 | 68.648 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038297 | 0.038297 | 0.038297 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.24 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310372.0 ave 310372 max 310372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310372 Ave neighs/atom = 77.593000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.765223874496, Press = 0.42710519624467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13151.747 -13151.747 -13293.587 -13293.587 274.39859 274.39859 67278.756 67278.756 -93.848433 -93.848433 43000 -13153.989 -13153.989 -13293.612 -13293.612 270.11128 270.11128 67276.864 67276.864 -110.84521 -110.84521 Loop time of 69.2864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.246 hours/ns, 14.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.064 | 69.064 | 69.064 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040174 | 0.040174 | 0.040174 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.23 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310394.0 ave 310394 max 310394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310394 Ave neighs/atom = 77.598500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.772160835715, Press = 0.84832476248097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13153.989 -13153.989 -13293.612 -13293.612 270.11128 270.11128 67276.864 67276.864 -110.84521 -110.84521 44000 -13153.013 -13153.013 -13293.535 -13293.535 271.84851 271.84851 67324.445 67324.445 -608.19912 -608.19912 Loop time of 69.1242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.201 hours/ns, 14.467 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.903 | 68.903 | 68.903 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038575 | 0.038575 | 0.038575 | 0.0 | 0.06 Output | 7.72e-05 | 7.72e-05 | 7.72e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310338.0 ave 310338 max 310338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310338 Ave neighs/atom = 77.584500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.782674049435, Press = 0.791135134865183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13153.013 -13153.013 -13293.535 -13293.535 271.84851 271.84851 67324.445 67324.445 -608.19912 -608.19912 45000 -13150.363 -13150.363 -13292.972 -13292.972 275.88693 275.88693 67377.944 67377.944 -1146.2929 -1146.2929 Loop time of 68.7088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.086 hours/ns, 14.554 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.491 | 68.491 | 68.491 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310436.0 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.754583153397, Press = 0.680545306373591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13150.363 -13150.363 -13292.972 -13292.972 275.88693 275.88693 67377.944 67377.944 -1146.2929 -1146.2929 46000 -13154.316 -13154.316 -13294.321 -13294.321 270.84975 270.84975 67330.881 67330.881 -815.08361 -815.08361 Loop time of 68.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.130 hours/ns, 14.521 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.646 | 68.646 | 68.646 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.06 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.24 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298.0 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.574500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.767940539024, Press = 0.281227361570602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13154.316 -13154.316 -13294.321 -13294.321 270.84975 270.84975 67330.881 67330.881 -815.08361 -815.08361 47000 -13145.644 -13145.644 -13288.926 -13288.926 277.19011 277.19011 67324.464 67324.464 -253.38468 -253.38468 Loop time of 69.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.913 | 68.913 | 68.913 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038631 | 0.038631 | 0.038631 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.23 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310260.0 ave 310260 max 310260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310260 Ave neighs/atom = 77.565000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.791177189148, Press = 0.102430768352496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13145.644 -13145.644 -13288.926 -13288.926 277.19011 277.19011 67324.464 67324.464 -253.38468 -253.38468 48000 -13154.266 -13154.266 -13294.01 -13294.01 270.34439 270.34439 67273.788 67273.788 -104.11729 -104.11729 Loop time of 69.3654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.268 hours/ns, 14.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.145 | 69.145 | 69.145 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038424 | 0.038424 | 0.038424 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.23 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310226.0 ave 310226 max 310226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310226 Ave neighs/atom = 77.556500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.827851981109, Press = 0.106351455784906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13154.266 -13154.266 -13294.01 -13294.01 270.34439 270.34439 67273.788 67273.788 -104.11729 -104.11729 49000 -13156.134 -13156.134 -13293.161 -13293.161 265.0881 265.0881 67272.731 67272.731 -46.910103 -46.910103 Loop time of 69.187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.967 | 68.967 | 68.967 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03839 | 0.03839 | 0.03839 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.23 Other | | 0.01946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310356.0 ave 310356 max 310356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310356 Ave neighs/atom = 77.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.842399568235, Press = -0.243039433403685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13156.134 -13156.134 -13293.161 -13293.161 265.0881 265.0881 67272.731 67272.731 -46.910103 -46.910103 50000 -13151.483 -13151.483 -13291.979 -13291.979 271.7988 271.7988 67304.113 67304.113 -245.28661 -245.28661 Loop time of 69.1067 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.887 | 68.887 | 68.887 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.23 Other | | 0.01946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310564.0 ave 310564 max 310564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310564 Ave neighs/atom = 77.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.803864101037, Press = -1.16317796881846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13151.483 -13151.483 -13291.979 -13291.979 271.7988 271.7988 67304.113 67304.113 -245.28661 -245.28661 51000 -13153.06 -13153.06 -13295.028 -13295.028 274.64781 274.64781 67245.109 67245.109 269.08153 269.08153 Loop time of 69.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.968 | 68.968 | 68.968 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.23 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.815432325249, Press = -0.763098857901732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13153.06 -13153.06 -13295.028 -13295.028 274.64781 274.64781 67245.109 67245.109 269.08153 269.08153 52000 -13152.425 -13152.425 -13294.16 -13294.16 274.1953 274.1953 67249.279 67249.279 239.00182 239.00182 Loop time of 69.0153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.171 hours/ns, 14.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.796 | 68.796 | 68.796 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310484.0 ave 310484 max 310484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310484 Ave neighs/atom = 77.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826848642308, Press = -0.137150139552736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13152.425 -13152.425 -13294.16 -13294.16 274.1953 274.1953 67249.279 67249.279 239.00182 239.00182 53000 -13149.362 -13149.362 -13290.71 -13290.71 273.44802 273.44802 67276.541 67276.541 139.12758 139.12758 Loop time of 69.1452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.207 hours/ns, 14.462 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.926 | 68.926 | 68.926 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03841 | 0.03841 | 0.03841 | 0.0 | 0.06 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.23 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846758310222, Press = -0.111319560287821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13149.362 -13149.362 -13290.71 -13290.71 273.44802 273.44802 67276.541 67276.541 139.12758 139.12758 54000 -13159.481 -13159.481 -13295.085 -13295.085 262.33391 262.33391 67203.934 67203.934 591.54873 591.54873 Loop time of 68.5437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.040 hours/ns, 14.589 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.325 | 68.325 | 68.325 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038415 | 0.038415 | 0.038415 | 0.0 | 0.06 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.24 Other | | 0.01926 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310308.0 ave 310308 max 310308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310308 Ave neighs/atom = 77.577000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.835876705745, Press = -0.108122641389102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13159.481 -13159.481 -13295.085 -13295.085 262.33391 262.33391 67203.934 67203.934 591.54873 591.54873 55000 -13149.752 -13149.752 -13291.705 -13291.705 274.61744 274.61744 67198.04 67198.04 1001.3957 1001.3957 Loop time of 69.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.242 | 69.242 | 69.242 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038384 | 0.038384 | 0.038384 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.23 Other | | 0.01948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.818219387307, Press = -0.211417189887782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13149.752 -13149.752 -13291.705 -13291.705 274.61744 274.61744 67198.04 67198.04 1001.3957 1001.3957 56000 -13154.778 -13154.778 -13295.897 -13295.897 273.00438 273.00438 67110.49 67110.49 1710.0459 1710.0459 Loop time of 69.4395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.289 hours/ns, 14.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.219 | 69.219 | 69.219 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0389 | 0.0389 | 0.0389 | 0.0 | 0.06 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.23 Other | | 0.01962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310600.0 ave 310600 max 310600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310600 Ave neighs/atom = 77.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817732238416, Press = -0.0489378816362871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13154.778 -13154.778 -13295.897 -13295.897 273.00438 273.00438 67110.49 67110.49 1710.0459 1710.0459 57000 -13149.998 -13149.998 -13291.008 -13291.008 272.79301 272.79301 67209.471 67209.471 904.74322 904.74322 Loop time of 69.074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.187 hours/ns, 14.477 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.855 | 68.855 | 68.855 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.23 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310698.0 ave 310698 max 310698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310698 Ave neighs/atom = 77.674500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.808080123916, Press = 0.177475267800461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13149.998 -13149.998 -13291.008 -13291.008 272.79301 272.79301 67209.471 67209.471 904.74322 904.74322 58000 -13151.354 -13151.354 -13294.586 -13294.586 277.09221 277.09221 67219.432 67219.432 560.77182 560.77182 Loop time of 68.9282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.147 hours/ns, 14.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.709 | 68.709 | 68.709 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310418.0 ave 310418 max 310418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310418 Ave neighs/atom = 77.604500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.818690054157, Press = 0.378115268934201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13151.354 -13151.354 -13294.586 -13294.586 277.09221 277.09221 67219.432 67219.432 560.77182 560.77182 59000 -13158.559 -13158.559 -13295.397 -13295.397 264.72266 264.72266 67210.405 67210.405 514.5226 514.5226 Loop time of 69.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.192 hours/ns, 14.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.873 | 68.873 | 68.873 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.23 Other | | 0.01938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310402.0 ave 310402 max 310402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310402 Ave neighs/atom = 77.600500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.791724566345, Press = 0.63575266906176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13158.559 -13158.559 -13295.397 -13295.397 264.72266 264.72266 67210.405 67210.405 514.5226 514.5226 60000 -13151.881 -13151.881 -13290.588 -13290.588 268.33789 268.33789 67233.89 67233.89 618.27272 618.27272 Loop time of 68.8698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.131 hours/ns, 14.520 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.651 | 68.651 | 68.651 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038461 | 0.038461 | 0.038461 | 0.0 | 0.06 Output | 7.76e-05 | 7.76e-05 | 7.76e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.23 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558.0 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788422048871, Press = 0.780198022600154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13151.881 -13151.881 -13290.588 -13290.588 268.33789 268.33789 67233.89 67233.89 618.27272 618.27272 61000 -13150.655 -13150.655 -13293.517 -13293.517 276.37761 276.37761 67281.548 67281.548 -36.873972 -36.873972 Loop time of 68.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.151 hours/ns, 14.504 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.727 | 68.727 | 68.727 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037995 | 0.037995 | 0.037995 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.23 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310474.0 ave 310474 max 310474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310474 Ave neighs/atom = 77.618500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.792594574079, Press = 0.823131545584473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13150.655 -13150.655 -13293.517 -13293.517 276.37761 276.37761 67281.548 67281.548 -36.873972 -36.873972 62000 -13152.163 -13152.163 -13293.085 -13293.085 272.62268 272.62268 67282.251 67282.251 -58.255911 -58.255911 Loop time of 68.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.146 hours/ns, 14.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.708 | 68.708 | 68.708 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038063 | 0.038063 | 0.038063 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.24 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310432.0 ave 310432 max 310432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310432 Ave neighs/atom = 77.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.807052380424, Press = 0.49958141513493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13152.163 -13152.163 -13293.085 -13293.085 272.62268 272.62268 67282.251 67282.251 -58.255911 -58.255911 63000 -13149.102 -13149.102 -13291.125 -13291.125 274.75391 274.75391 67316.201 67316.201 -309.63465 -309.63465 Loop time of 69.4949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.304 hours/ns, 14.390 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.275 | 69.275 | 69.275 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.23 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310582.0 ave 310582 max 310582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310582 Ave neighs/atom = 77.645500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810443010051, Press = 0.299832796068773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13149.102 -13149.102 -13291.125 -13291.125 274.75391 274.75391 67316.201 67316.201 -309.63465 -309.63465 64000 -13155.149 -13155.149 -13292.993 -13292.993 266.66833 266.66833 67318.393 67318.393 -495.55686 -495.55686 Loop time of 69.0208 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.172 hours/ns, 14.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.802 | 68.802 | 68.802 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16147 | 0.16147 | 0.16147 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310338.0 ave 310338 max 310338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310338 Ave neighs/atom = 77.584500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.812741988376, Press = 0.173121821977608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13155.149 -13155.149 -13292.993 -13292.993 266.66833 266.66833 67318.393 67318.393 -495.55686 -495.55686 65000 -13150.49 -13150.49 -13289.866 -13289.866 269.63275 269.63275 67423.924 67423.924 -1476.4267 -1476.4267 Loop time of 69.1342 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.465 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.913 | 68.913 | 68.913 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038677 | 0.038677 | 0.038677 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16265 | 0.16265 | 0.16265 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310450.0 ave 310450 max 310450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310450 Ave neighs/atom = 77.612500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826717387791, Press = -0.145963519624991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13150.49 -13150.49 -13289.866 -13289.866 269.63275 269.63275 67423.924 67423.924 -1476.4267 -1476.4267 66000 -13152.196 -13152.196 -13293.81 -13293.81 273.96131 273.96131 67421.883 67421.883 -1700.8807 -1700.8807 Loop time of 69.1355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.204 hours/ns, 14.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.915 | 68.915 | 68.915 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.24 Other | | 0.01938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310254.0 ave 310254 max 310254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310254 Ave neighs/atom = 77.563500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.80283664794, Press = -0.187438772947723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13152.196 -13152.196 -13293.81 -13293.81 273.96131 273.96131 67421.883 67421.883 -1700.8807 -1700.8807 67000 -13154.921 -13154.921 -13293.722 -13293.722 268.52011 268.52011 67298.217 67298.217 -361.07947 -361.07947 Loop time of 69.3068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.252 hours/ns, 14.429 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.085 | 69.085 | 69.085 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038709 | 0.038709 | 0.038709 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16364 | 0.16364 | 0.16364 | 0.0 | 0.24 Other | | 0.0197 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310360.0 ave 310360 max 310360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310360 Ave neighs/atom = 77.590000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.796152898139, Press = -0.037795101196008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13154.921 -13154.921 -13293.722 -13293.722 268.52011 268.52011 67298.217 67298.217 -361.07947 -361.07947 68000 -13151.915 -13151.915 -13292.553 -13292.553 272.07314 272.07314 67286.034 67286.034 -102.3428 -102.3428 Loop time of 68.1609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.934 hours/ns, 14.671 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.943 | 67.943 | 67.943 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16074 | 0.16074 | 0.16074 | 0.0 | 0.24 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310404.0 ave 310404 max 310404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310404 Ave neighs/atom = 77.601000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.775604213596, Press = -0.170041903536442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13151.915 -13151.915 -13292.553 -13292.553 272.07314 272.07314 67286.034 67286.034 -102.3428 -102.3428 69000 -13153.967 -13153.967 -13295.095 -13295.095 273.02153 273.02153 67224.329 67224.329 437.16152 437.16152 Loop time of 69.6638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.351 hours/ns, 14.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.44 | 69.44 | 69.44 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.24 Other | | 0.01955 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310476.0 ave 310476 max 310476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310476 Ave neighs/atom = 77.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776005756534, Press = -0.248205460194052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13153.967 -13153.967 -13295.095 -13295.095 273.02153 273.02153 67224.329 67224.329 437.16152 437.16152 70000 -13152.493 -13152.493 -13295.148 -13295.148 275.97594 275.97594 67195.565 67195.565 796.17843 796.17843 Loop time of 68.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.047 hours/ns, 14.584 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.351 | 68.351 | 68.351 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038065 | 0.038065 | 0.038065 | 0.0 | 0.06 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.23 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310654.0 ave 310654 max 310654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310654 Ave neighs/atom = 77.663500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.755394662845, Press = -0.126759664125881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13152.493 -13152.493 -13295.148 -13295.148 275.97594 275.97594 67195.565 67195.565 796.17843 796.17843 71000 -13154.232 -13154.232 -13293.858 -13293.858 270.1147 270.1147 67151.315 67151.315 1351.5974 1351.5974 Loop time of 68.6339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.065 hours/ns, 14.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.413 | 68.413 | 68.413 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16368 | 0.16368 | 0.16368 | 0.0 | 0.24 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310608.0 ave 310608 max 310608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310608 Ave neighs/atom = 77.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.758127021289, Press = 0.0764493841907844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13154.232 -13154.232 -13293.858 -13293.858 270.1147 270.1147 67151.315 67151.315 1351.5974 1351.5974 72000 -13151.313 -13151.313 -13292.497 -13292.497 273.13091 273.13091 67196.643 67196.643 958.77741 958.77741 Loop time of 68.7597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.100 hours/ns, 14.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.54 | 68.54 | 68.54 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.06 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.23 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310560.0 ave 310560 max 310560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310560 Ave neighs/atom = 77.640000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.733692819027, Press = 0.240665309180246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13151.313 -13151.313 -13292.497 -13292.497 273.13091 273.13091 67196.643 67196.643 958.77741 958.77741 73000 -13151.076 -13151.076 -13292.156 -13292.156 272.92889 272.92889 67232.098 67232.098 533.52264 533.52264 Loop time of 68.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.074 hours/ns, 14.563 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.449 | 68.449 | 68.449 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.24 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310586.0 ave 310586 max 310586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310586 Ave neighs/atom = 77.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.739857824873, Press = 0.261266681740325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13151.076 -13151.076 -13292.156 -13292.156 272.92889 272.92889 67232.098 67232.098 533.52264 533.52264 74000 -13147.218 -13147.218 -13290.947 -13290.947 278.05285 278.05285 67274.904 67274.904 181.76483 181.76483 Loop time of 69.1284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.908 | 68.908 | 68.908 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.23 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310426.0 ave 310426 max 310426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310426 Ave neighs/atom = 77.606500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.745088429116, Press = 0.202573876637249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13147.218 -13147.218 -13290.947 -13290.947 278.05285 278.05285 67274.904 67274.904 181.76483 181.76483 75000 -13154.316 -13154.316 -13295.543 -13295.543 273.21293 273.21293 67263.564 67263.564 14.187882 14.187882 Loop time of 68.7713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.256 ns/day, 19.103 hours/ns, 14.541 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.553 | 68.553 | 68.553 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.23 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.762112542958, Press = 0.318435136181281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13154.316 -13154.316 -13295.543 -13295.543 273.21293 273.21293 67263.564 67263.564 14.187882 14.187882 76000 -13145.513 -13145.513 -13289.746 -13289.746 279.02953 279.02953 67346.151 67346.151 -467.80155 -467.80155 Loop time of 69.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.244 hours/ns, 14.435 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.058 | 69.058 | 69.058 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038404 | 0.038404 | 0.038404 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.23 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310734.0 ave 310734 max 310734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310734 Ave neighs/atom = 77.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.785690133737, Press = 0.447936599317098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13145.513 -13145.513 -13289.746 -13289.746 279.02953 279.02953 67346.151 67346.151 -467.80155 -467.80155 77000 -13152.729 -13152.729 -13293.714 -13293.714 272.74463 272.74463 67352.215 67352.215 -944.88523 -944.88523 Loop time of 69.179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.216 hours/ns, 14.455 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.959 | 68.959 | 68.959 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038778 | 0.038778 | 0.038778 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.23 Other | | 0.01933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310334.0 ave 310334 max 310334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310334 Ave neighs/atom = 77.583500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.799023918354, Press = 0.506893365386292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13152.729 -13152.729 -13293.714 -13293.714 272.74463 272.74463 67352.215 67352.215 -944.88523 -944.88523 78000 -13153.683 -13153.683 -13293.273 -13293.273 270.04496 270.04496 67376.506 67376.506 -1187.9592 -1187.9592 Loop time of 69.0867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.191 hours/ns, 14.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.867 | 68.867 | 68.867 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038511 | 0.038511 | 0.038511 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.23 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310458.0 ave 310458 max 310458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310458 Ave neighs/atom = 77.614500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.819976647466, Press = 0.181888131244813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13153.683 -13153.683 -13293.273 -13293.273 270.04496 270.04496 67376.506 67376.506 -1187.9592 -1187.9592 79000 -13149.29 -13149.29 -13291.293 -13291.293 274.71281 274.71281 67337.506 67337.506 -592.65209 -592.65209 Loop time of 69.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.279 hours/ns, 14.409 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.183 | 69.183 | 69.183 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.23 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310498.0 ave 310498 max 310498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310498 Ave neighs/atom = 77.624500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.831449279365, Press = 0.11867506957129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13149.29 -13149.29 -13291.293 -13291.293 274.71281 274.71281 67337.506 67337.506 -592.65209 -592.65209 80000 -13153.535 -13153.535 -13295.503 -13295.503 274.64765 274.64765 67294.331 67294.331 -409.39379 -409.39379 Loop time of 68.9407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.718 | 68.718 | 68.718 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038848 | 0.038848 | 0.038848 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16408 | 0.16408 | 0.16408 | 0.0 | 0.24 Other | | 0.0195 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310284.0 ave 310284 max 310284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310284 Ave neighs/atom = 77.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.840704407989, Press = 0.0734424897841938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13153.535 -13153.535 -13295.503 -13295.503 274.64765 274.64765 67294.331 67294.331 -409.39379 -409.39379 81000 -13149.891 -13149.891 -13292.97 -13292.97 276.79568 276.79568 67309.971 67309.971 -360.0656 -360.0656 Loop time of 69.4725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.298 hours/ns, 14.394 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.251 | 69.251 | 69.251 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 0.24 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310544.0 ave 310544 max 310544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310544 Ave neighs/atom = 77.636000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.865504207902, Press = -0.0236902861523703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13149.891 -13149.891 -13292.97 -13292.97 276.79568 276.79568 67309.971 67309.971 -360.0656 -360.0656 82000 -13152.114 -13152.114 -13293.46 -13293.46 273.44388 273.44388 67320.287 67320.287 -562.22893 -562.22893 Loop time of 69.3181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.255 hours/ns, 14.426 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.098 | 69.098 | 69.098 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.23 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.871624835645, Press = -0.239125646885177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13152.114 -13152.114 -13293.46 -13293.46 273.44388 273.44388 67320.287 67320.287 -562.22893 -562.22893 83000 -13151.266 -13151.266 -13292.289 -13292.289 272.81718 272.81718 67296.486 67296.486 -164.75224 -164.75224 Loop time of 69.6 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.333 hours/ns, 14.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.378 | 69.378 | 69.378 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.06 Output | 5.97e-05 | 5.97e-05 | 5.97e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.23 Other | | 0.01958 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310382.0 ave 310382 max 310382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310382 Ave neighs/atom = 77.595500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885098127615, Press = -0.46401359008223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13151.266 -13151.266 -13292.289 -13292.289 272.81718 272.81718 67296.486 67296.486 -164.75224 -164.75224 84000 -13151.439 -13151.439 -13292.638 -13292.638 273.15944 273.15944 67258.045 67258.045 206.8037 206.8037 Loop time of 69.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.276 hours/ns, 14.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.172 | 69.172 | 69.172 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038989 | 0.038989 | 0.038989 | 0.0 | 0.06 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.23 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310484.0 ave 310484 max 310484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310484 Ave neighs/atom = 77.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.875764539842, Press = -0.169691617824139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13151.439 -13151.439 -13292.638 -13292.638 273.15944 273.15944 67258.045 67258.045 206.8037 206.8037 85000 -13157.123 -13157.123 -13296.974 -13296.974 270.55074 270.55074 67210.306 67210.306 422.91053 422.91053 Loop time of 69.8483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.402 hours/ns, 14.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.627 | 69.627 | 69.627 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038728 | 0.038728 | 0.038728 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.23 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536.0 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.870948793135, Press = -0.0126135417242687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13157.123 -13157.123 -13296.974 -13296.974 270.55074 270.55074 67210.306 67210.306 422.91053 422.91053 86000 -13149.505 -13149.505 -13292.231 -13292.231 276.11342 276.11342 67251.591 67251.591 365.3415 365.3415 Loop time of 69.3676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.269 hours/ns, 14.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.147 | 69.147 | 69.147 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038647 | 0.038647 | 0.038647 | 0.0 | 0.06 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.23 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310628.0 ave 310628 max 310628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310628 Ave neighs/atom = 77.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.858889231264, Press = 0.105549647806161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13149.505 -13149.505 -13292.231 -13292.231 276.11342 276.11342 67251.591 67251.591 365.3415 365.3415 87000 -13149.411 -13149.411 -13291.195 -13291.195 274.29076 274.29076 67252.579 67252.579 429.51226 429.51226 Loop time of 69.4319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.287 hours/ns, 14.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.212 | 69.212 | 69.212 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038736 | 0.038736 | 0.038736 | 0.0 | 0.06 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.23 Other | | 0.01944 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310416.0 ave 310416 max 310416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310416 Ave neighs/atom = 77.604000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845861353571, Press = 0.163313716023059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13149.411 -13149.411 -13291.195 -13291.195 274.29076 274.29076 67252.579 67252.579 429.51226 429.51226 88000 -13158.003 -13158.003 -13297.221 -13297.221 269.32594 269.32594 67185.782 67185.782 707.80704 707.80704 Loop time of 69.0157 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.171 hours/ns, 14.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.796 | 68.796 | 68.796 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.1617 | 0.1617 | 0.1617 | 0.0 | 0.23 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482.0 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.620500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.830069419807, Press = 0.397614033686368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13158.003 -13158.003 -13297.221 -13297.221 269.32594 269.32594 67185.782 67185.782 707.80704 707.80704 89000 -13151.367 -13151.367 -13294.535 -13294.535 276.96818 276.96818 67228.989 67228.989 424.82137 424.82137 Loop time of 69.561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.322 hours/ns, 14.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.335 | 69.335 | 69.335 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038842 | 0.038842 | 0.038842 | 0.0 | 0.06 Output | 6.9e-05 | 6.9e-05 | 6.9e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.23 Other | | 0.02426 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310630.0 ave 310630 max 310630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310630 Ave neighs/atom = 77.657500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.829333353486, Press = 0.639351952482288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13151.367 -13151.367 -13294.535 -13294.535 276.96818 276.96818 67228.989 67228.989 424.82137 424.82137 90000 -13146.438 -13146.438 -13290.75 -13290.75 279.18195 279.18195 67313.697 67313.697 -254.22958 -254.22958 Loop time of 69.6283 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.407 | 69.407 | 69.407 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.06 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.23 Other | | 0.01949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838684410536, Press = 0.555739560736613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13146.438 -13146.438 -13290.75 -13290.75 279.18195 279.18195 67313.697 67313.697 -254.22958 -254.22958 91000 -13153.526 -13153.526 -13292.047 -13292.047 267.97929 267.97929 67273.856 67273.856 -9.0676265 -9.0676265 Loop time of 69.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.264 hours/ns, 14.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.131 | 69.131 | 69.131 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310348.0 ave 310348 max 310348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310348 Ave neighs/atom = 77.587000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85951685892, Press = 0.279158861036031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13153.526 -13153.526 -13292.047 -13292.047 267.97929 267.97929 67273.856 67273.856 -9.0676265 -9.0676265 92000 -13152.308 -13152.308 -13292.301 -13292.301 270.82656 270.82656 67299.653 67299.653 -290.98461 -290.98461 Loop time of 69.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.251 hours/ns, 14.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.083 | 69.083 | 69.083 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.23 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310330.0 ave 310330 max 310330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310330 Ave neighs/atom = 77.582500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873522408307, Press = 0.143706067448428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13152.308 -13152.308 -13292.301 -13292.301 270.82656 270.82656 67299.653 67299.653 -290.98461 -290.98461 93000 -13152.141 -13152.141 -13291.636 -13291.636 269.86242 269.86242 67314.591 67314.591 -424.69599 -424.69599 Loop time of 69.693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.359 hours/ns, 14.349 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.47 | 69.47 | 69.47 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038431 | 0.038431 | 0.038431 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.24 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310448.0 ave 310448 max 310448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310448 Ave neighs/atom = 77.612000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.855260423138, Press = 0.16559454677731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13152.141 -13152.141 -13291.636 -13291.636 269.86242 269.86242 67314.591 67314.591 -424.69599 -424.69599 94000 -13154.766 -13154.766 -13293.28 -13293.28 267.96297 267.96297 67305.516 67305.516 -418.45038 -418.45038 Loop time of 69.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.245 hours/ns, 14.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.062 | 69.062 | 69.062 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038025 | 0.038025 | 0.038025 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.23 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310420.0 ave 310420 max 310420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310420 Ave neighs/atom = 77.605000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.854532471762, Press = 0.13975793611919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13154.766 -13154.766 -13293.28 -13293.28 267.96297 267.96297 67305.516 67305.516 -418.45038 -418.45038 95000 -13155.15 -13155.15 -13295.153 -13295.153 270.84455 270.84455 67301.57 67301.57 -478.63811 -478.63811 Loop time of 69.403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.279 hours/ns, 14.409 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.18 | 69.18 | 69.18 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.24 Other | | 0.01943 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310394.0 ave 310394 max 310394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310394 Ave neighs/atom = 77.598500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848403138985, Press = 0.105442613287473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13155.15 -13155.15 -13295.153 -13295.153 270.84455 270.84455 67301.57 67301.57 -478.63811 -478.63811 96000 -13152.105 -13152.105 -13292.732 -13292.732 272.05231 272.05231 67334.391 67334.391 -663.21868 -663.21868 Loop time of 69.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.361 hours/ns, 14.347 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.478 | 69.478 | 69.478 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.24 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310590.0 ave 310590 max 310590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310590 Ave neighs/atom = 77.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857233196276, Press = 0.037763685929743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13152.105 -13152.105 -13292.732 -13292.732 272.05231 272.05231 67334.391 67334.391 -663.21868 -663.21868 97000 -13154.335 -13154.335 -13294.133 -13294.133 270.44781 270.44781 67357.662 67357.662 -1018.4121 -1018.4121 Loop time of 69.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.272 hours/ns, 14.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.16 | 69.16 | 69.16 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.23 Other | | 0.01939 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310494.0 ave 310494 max 310494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310494 Ave neighs/atom = 77.623500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874031547783, Press = -0.34575079672981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13154.335 -13154.335 -13294.133 -13294.133 270.44781 270.44781 67357.662 67357.662 -1018.4121 -1018.4121 98000 -13150.082 -13150.082 -13291.908 -13291.908 274.37164 274.37164 67331.574 67331.574 -488.00821 -488.00821 Loop time of 69.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.443 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.017 | 69.017 | 69.017 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.23 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310456.0 ave 310456 max 310456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310456 Ave neighs/atom = 77.614000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893935211912, Press = -0.337849351722419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13150.082 -13150.082 -13291.908 -13291.908 274.37164 274.37164 67331.574 67331.574 -488.00821 -488.00821 99000 -13151.483 -13151.483 -13292.711 -13292.711 273.21622 273.21622 67283.389 67283.389 -25.205649 -25.205649 Loop time of 69.3527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.265 hours/ns, 14.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.133 | 69.133 | 69.133 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038632 | 0.038632 | 0.038632 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.23 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310446.0 ave 310446 max 310446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310446 Ave neighs/atom = 77.611500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.904647974185, Press = 0.012758923353609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13151.483 -13151.483 -13292.711 -13292.711 273.21622 273.21622 67283.389 67283.389 -25.205649 -25.205649 100000 -13157.523 -13157.523 -13293.899 -13293.899 263.82998 263.82998 67253.991 67253.991 155.5182 155.5182 Loop time of 68.9863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.163 hours/ns, 14.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.767 | 68.767 | 68.767 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038293 | 0.038293 | 0.038293 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.23 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310530.0 ave 310530 max 310530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310530 Ave neighs/atom = 77.632500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.908514464934, Press = 0.160413147729739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13157.523 -13157.523 -13293.899 -13293.899 263.82998 263.82998 67253.991 67253.991 155.5182 155.5182 101000 -13151.562 -13151.562 -13292.135 -13292.135 271.94804 271.94804 67288.827 67288.827 -121.43266 -121.43266 Loop time of 69.1599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.211 hours/ns, 14.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.941 | 68.941 | 68.941 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.23 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310534.0 ave 310534 max 310534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310534 Ave neighs/atom = 77.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.899851251253, Press = 0.150194482046786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13151.562 -13151.562 -13292.135 -13292.135 271.94804 271.94804 67288.827 67288.827 -121.43266 -121.43266 102000 -13155.999 -13155.999 -13293.711 -13293.711 266.412 266.412 67271.73 67271.73 -90.161423 -90.161423 Loop time of 69.5348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.315 hours/ns, 14.381 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.318 | 69.318 | 69.318 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 0.05 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310574.0 ave 310574 max 310574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310574 Ave neighs/atom = 77.643500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.902141590063, Press = 0.194552680502337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13155.999 -13155.999 -13293.711 -13293.711 266.412 266.412 67271.73 67271.73 -90.161423 -90.161423 103000 -13149.867 -13149.867 -13290.729 -13290.729 272.50554 272.50554 67289.025 67289.025 5.7030689 5.7030689 Loop time of 67.7787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.827 hours/ns, 14.754 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.56 | 67.56 | 67.56 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.24 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310464.0 ave 310464 max 310464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310464 Ave neighs/atom = 77.616000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.904037380326, Press = 0.236400511870521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13149.867 -13149.867 -13290.729 -13290.729 272.50554 272.50554 67289.025 67289.025 5.7030689 5.7030689 104000 -13152.306 -13152.306 -13292.4 -13292.4 271.02099 271.02099 67307.014 67307.014 -330.49806 -330.49806 Loop time of 68.9262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.146 hours/ns, 14.508 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.708 | 68.708 | 68.708 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038492 | 0.038492 | 0.038492 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.23 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310454.0 ave 310454 max 310454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310454 Ave neighs/atom = 77.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.904481887191, Press = 0.242906913578773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13152.306 -13152.306 -13292.4 -13292.4 271.02099 271.02099 67307.014 67307.014 -330.49806 -330.49806 105000 -13152.461 -13152.461 -13288.256 -13288.256 262.7051 262.7051 67340.813 67340.813 -502.46702 -502.46702 Loop time of 69.2728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.242 hours/ns, 14.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.053 | 69.053 | 69.053 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.23 Other | | 0.01937 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310404.0 ave 310404 max 310404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310404 Ave neighs/atom = 77.601000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.889895847329, Press = 0.326745726726826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13152.461 -13152.461 -13288.256 -13288.256 262.7051 262.7051 67340.813 67340.813 -502.46702 -502.46702 106000 -13155.685 -13155.685 -13294.584 -13294.584 268.71003 268.71003 67374.801 67374.801 -1285.0246 -1285.0246 Loop time of 69.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.249 hours/ns, 14.431 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.075 | 69.075 | 69.075 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038234 | 0.038234 | 0.038234 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16163 | 0.16163 | 0.16163 | 0.0 | 0.23 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310238.0 ave 310238 max 310238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310238 Ave neighs/atom = 77.559500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.884542892484, Press = 0.218336976586565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13155.685 -13155.685 -13294.584 -13294.584 268.71003 268.71003 67374.801 67374.801 -1285.0246 -1285.0246 107000 -13149.578 -13149.578 -13290.897 -13290.897 273.39087 273.39087 67340.186 67340.186 -600.73533 -600.73533 Loop time of 69.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.319 hours/ns, 14.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.328 | 69.328 | 69.328 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03829 | 0.03829 | 0.03829 | 0.0 | 0.06 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.23 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310444.0 ave 310444 max 310444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310444 Ave neighs/atom = 77.611000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880248574585, Press = 0.0353235972548309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13149.578 -13149.578 -13290.897 -13290.897 273.39087 273.39087 67340.186 67340.186 -600.73533 -600.73533 108000 -13152.065 -13152.065 -13294.312 -13294.312 275.18809 275.18809 67309.084 67309.084 -401.35008 -401.35008 Loop time of 69.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.067 | 69.067 | 69.067 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042169 | 0.042169 | 0.042169 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310390.0 ave 310390 max 310390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310390 Ave neighs/atom = 77.597500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.876404396857, Press = 0.0579327381630815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13152.065 -13152.065 -13294.312 -13294.312 275.18809 275.18809 67309.084 67309.084 -401.35008 -401.35008 109000 -13156.515 -13156.515 -13295.932 -13295.932 269.7101 269.7101 67275.446 67275.446 -203.8087 -203.8087 Loop time of 69.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.220 hours/ns, 14.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.972 | 68.972 | 68.972 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038091 | 0.038091 | 0.038091 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558.0 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877291919165, Press = 0.0758121651647092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13156.515 -13156.515 -13295.932 -13295.932 269.7101 269.7101 67275.446 67275.446 -203.8087 -203.8087 110000 -13150.903 -13150.903 -13293.929 -13293.929 276.69253 276.69253 67312.65 67312.65 -424.60785 -424.60785 Loop time of 69.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.954 | 68.954 | 68.954 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038146 | 0.038146 | 0.038146 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.24 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.87456814966, Press = 0.108179052993299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13150.903 -13150.903 -13293.929 -13293.929 276.69253 276.69253 67312.65 67312.65 -424.60785 -424.60785 111000 -13152.313 -13152.313 -13291.236 -13291.236 268.75608 268.75608 67305.003 67305.003 -183.52111 -183.52111 Loop time of 68.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.058 hours/ns, 14.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.388 | 68.388 | 68.388 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041518 | 0.041518 | 0.041518 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.23 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310540.0 ave 310540 max 310540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310540 Ave neighs/atom = 77.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.859431368237, Press = 0.13296525658027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13152.313 -13152.313 -13291.236 -13291.236 268.75608 268.75608 67305.003 67305.003 -183.52111 -183.52111 112000 -13155.542 -13155.542 -13294.306 -13294.306 268.44739 268.44739 67311.921 67311.921 -487.97177 -487.97177 Loop time of 69.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.228 hours/ns, 14.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.001 | 69.001 | 69.001 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16155 | 0.16155 | 0.16155 | 0.0 | 0.23 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430.0 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 77.607500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.855865042301, Press = 0.0567928596027843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13155.542 -13155.542 -13294.306 -13294.306 268.44739 268.44739 67311.921 67311.921 -487.97177 -487.97177 113000 -13150.156 -13150.156 -13290.812 -13290.812 272.10759 272.10759 67351.088 67351.088 -667.00068 -667.00068 Loop time of 69.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.252 hours/ns, 14.428 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.09 | 69.09 | 69.09 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.23 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310430.0 ave 310430 max 310430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310430 Ave neighs/atom = 77.607500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848902364807, Press = 0.0335883105085169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13150.156 -13150.156 -13290.812 -13290.812 272.10759 272.10759 67351.088 67351.088 -667.00068 -667.00068 114000 -13149.03 -13149.03 -13289.863 -13289.863 272.44978 272.44978 67387.2 67387.2 -989.68929 -989.68929 Loop time of 68.9719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.159 hours/ns, 14.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.751 | 68.751 | 68.751 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1637 | 0.1637 | 0.1637 | 0.0 | 0.24 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310322.0 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.580500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.852065797723, Press = -0.0447286634902589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13149.03 -13149.03 -13289.863 -13289.863 272.44978 272.44978 67387.2 67387.2 -989.68929 -989.68929 115000 -13155.119 -13155.119 -13293.364 -13293.364 267.44541 267.44541 67346.941 67346.941 -861.26884 -861.26884 Loop time of 69.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.002 | 69.002 | 69.002 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037849 | 0.037849 | 0.037849 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.24 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310334.0 ave 310334 max 310334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310334 Ave neighs/atom = 77.583500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.85698876196, Press = -0.117670986516411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13155.119 -13155.119 -13293.364 -13293.364 267.44541 267.44541 67346.941 67346.941 -861.26884 -861.26884 116000 -13151.638 -13151.638 -13290.129 -13290.129 267.91921 267.91921 67310.785 67310.785 -233.78534 -233.78534 Loop time of 68.9226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.145 hours/ns, 14.509 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.705 | 68.705 | 68.705 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038012 | 0.038012 | 0.038012 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.23 Other | | 0.01917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310412.0 ave 310412 max 310412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310412 Ave neighs/atom = 77.603000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846236589696, Press = -0.0839101170254925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13151.638 -13151.638 -13290.129 -13290.129 267.91921 267.91921 67310.785 67310.785 -233.78534 -233.78534 117000 -13155.824 -13155.824 -13296.472 -13296.472 272.09162 272.09162 67260.679 67260.679 -80.117811 -80.117811 Loop time of 69.5473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.319 hours/ns, 14.379 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.327 | 69.327 | 69.327 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038485 | 0.038485 | 0.038485 | 0.0 | 0.06 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.23 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310388.0 ave 310388 max 310388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310388 Ave neighs/atom = 77.597000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.839429301777, Press = 0.0135649808306767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13155.824 -13155.824 -13296.472 -13296.472 272.09162 272.09162 67260.679 67260.679 -80.117811 -80.117811 118000 -13151.577 -13151.577 -13291.272 -13291.272 270.24925 270.24925 67283.686 67283.686 33.69929 33.69929 Loop time of 69.0792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.189 hours/ns, 14.476 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.861 | 68.861 | 68.861 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038199 | 0.038199 | 0.038199 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310658.0 ave 310658 max 310658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310658 Ave neighs/atom = 77.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.840869328105, Press = 0.0328723349832245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13151.577 -13151.577 -13291.272 -13291.272 270.24925 270.24925 67283.686 67283.686 33.69929 33.69929 119000 -13152.648 -13152.648 -13294.231 -13294.231 273.90107 273.90107 67276.729 67276.729 -80.702125 -80.702125 Loop time of 69.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.188 hours/ns, 14.477 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.858 | 68.858 | 68.858 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037998 | 0.037998 | 0.037998 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.23 Other | | 0.0191 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310558.0 ave 310558 max 310558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310558 Ave neighs/atom = 77.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.825781476521, Press = 0.0477335694309857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13152.648 -13152.648 -13294.231 -13294.231 273.90107 273.90107 67276.729 67276.729 -80.702125 -80.702125 120000 -13153.198 -13153.198 -13295.043 -13295.043 274.4095 274.4095 67282.555 67282.555 -235.21786 -235.21786 Loop time of 69.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.323 hours/ns, 14.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.344 | 69.344 | 69.344 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.23 Other | | 0.01939 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310604.0 ave 310604 max 310604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310604 Ave neighs/atom = 77.651000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826219036982, Press = -0.0885220055829773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13153.198 -13153.198 -13295.043 -13295.043 274.4095 274.4095 67282.555 67282.555 -235.21786 -235.21786 121000 -13153.781 -13153.781 -13295.096 -13295.096 273.38238 273.38238 67264.611 67264.611 -32.127252 -32.127252 Loop time of 69.175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.956 | 68.956 | 68.956 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.23 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310504.0 ave 310504 max 310504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310504 Ave neighs/atom = 77.626000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.812466305732, Press = -0.0406580681390679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13153.781 -13153.781 -13295.096 -13295.096 273.38238 273.38238 67264.611 67264.611 -32.127252 -32.127252 122000 -13151.933 -13151.933 -13293.549 -13293.549 273.96592 273.96592 67258.493 67258.493 176.95397 176.95397 Loop time of 69.5377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.316 hours/ns, 14.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.318 | 69.318 | 69.318 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038432 | 0.038432 | 0.038432 | 0.0 | 0.06 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.23 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310584.0 ave 310584 max 310584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310584 Ave neighs/atom = 77.646000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.815047032846, Press = -0.121130259999975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13151.933 -13151.933 -13293.549 -13293.549 273.96592 273.96592 67258.493 67258.493 176.95397 176.95397 123000 -13151.68 -13151.68 -13292.822 -13292.822 273.04796 273.04796 67234.739 67234.739 484.09618 484.09618 Loop time of 69.5394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.316 hours/ns, 14.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.319 | 69.319 | 69.319 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.06 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.23 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310486.0 ave 310486 max 310486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310486 Ave neighs/atom = 77.621500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.804012396285, Press = -0.116606745059866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13151.68 -13151.68 -13292.822 -13292.822 273.04796 273.04796 67234.739 67234.739 484.09618 484.09618 124000 -13155.014 -13155.014 -13296.561 -13296.561 273.83219 273.83219 67195.422 67195.422 728.16009 728.16009 Loop time of 69.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.026 | 69.026 | 69.026 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.16205 | 0.16205 | 0.16205 | 0.0 | 0.23 Other | | 0.01938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310370.0 ave 310370 max 310370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310370 Ave neighs/atom = 77.592500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.802170119718, Press = -0.14961509697393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13155.014 -13155.014 -13296.561 -13296.561 273.83219 273.83219 67195.422 67195.422 728.16009 728.16009 125000 -13149.016 -13149.016 -13292.6 -13292.6 277.77194 277.77194 67185.607 67185.607 1128.3993 1128.3993 Loop time of 69.2572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.238 hours/ns, 14.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.038 | 69.038 | 69.038 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038256 | 0.038256 | 0.038256 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.23 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310714.0 ave 310714 max 310714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310714 Ave neighs/atom = 77.678500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.800927107707, Press = -0.0433643708675198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13149.016 -13149.016 -13292.6 -13292.6 277.77194 277.77194 67185.607 67185.607 1128.3993 1128.3993 126000 -13151.724 -13151.724 -13296.359 -13296.359 279.80626 279.80626 67180.973 67180.973 924.69079 924.69079 Loop time of 69.5183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.311 hours/ns, 14.385 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.299 | 69.299 | 69.299 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038133 | 0.038133 | 0.038133 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.23 Other | | 0.01919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310576.0 ave 310576 max 310576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310576 Ave neighs/atom = 77.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.806654756277, Press = 0.112541319033155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13151.724 -13151.724 -13296.359 -13296.359 279.80626 279.80626 67180.973 67180.973 924.69079 924.69079 127000 -13152.032 -13152.032 -13294.706 -13294.706 276.01282 276.01282 67220.888 67220.888 592.52937 592.52937 Loop time of 69.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.237 hours/ns, 14.440 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.033 | 69.033 | 69.033 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16119 | 0.16119 | 0.16119 | 0.0 | 0.23 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310700.0 ave 310700 max 310700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310700 Ave neighs/atom = 77.675000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.825907105136, Press = 0.148606854835278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13152.032 -13152.032 -13294.706 -13294.706 276.01282 276.01282 67220.888 67220.888 592.52937 592.52937 128000 -13148.86 -13148.86 -13291.268 -13291.268 275.49777 275.49777 67245.518 67245.518 544.09727 544.09727 Loop time of 69.4823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.301 hours/ns, 14.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.261 | 69.261 | 69.261 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038462 | 0.038462 | 0.038462 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.24 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.832020575728, Press = 0.15163642778538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13148.86 -13148.86 -13291.268 -13291.268 275.49777 275.49777 67245.518 67245.518 544.09727 544.09727 129000 -13154.6 -13154.6 -13294.591 -13294.591 270.82227 270.82227 67234.483 67234.483 375.95241 375.95241 Loop time of 69.3007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.250 hours/ns, 14.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.081 | 69.081 | 69.081 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.162 | 0.162 | 0.162 | 0.0 | 0.23 Other | | 0.01953 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310464.0 ave 310464 max 310464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310464 Ave neighs/atom = 77.616000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.828125434206, Press = 0.185870477102033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13154.6 -13154.6 -13294.591 -13294.591 270.82227 270.82227 67234.483 67234.483 375.95241 375.95241 130000 -13152.758 -13152.758 -13294.907 -13294.907 274.99805 274.99805 67306.659 67306.659 -402.69926 -402.69926 Loop time of 69.3649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.268 hours/ns, 14.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.145 | 69.145 | 69.145 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03829 | 0.03829 | 0.03829 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16204 | 0.16204 | 0.16204 | 0.0 | 0.23 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488.0 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.827859690988, Press = 0.30082457087346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13152.758 -13152.758 -13294.907 -13294.907 274.99805 274.99805 67306.659 67306.659 -402.69926 -402.69926 131000 -13154.959 -13154.959 -13293.904 -13293.904 268.79794 268.79794 67358.71 67358.71 -1007.7706 -1007.7706 Loop time of 68.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.140 hours/ns, 14.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.683 | 68.683 | 68.683 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.24 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310608.0 ave 310608 max 310608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310608 Ave neighs/atom = 77.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.818286239042, Press = 0.361626764557498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13154.959 -13154.959 -13293.904 -13293.904 268.79794 268.79794 67358.71 67358.71 -1007.7706 -1007.7706 132000 -13153.644 -13153.644 -13293.656 -13293.656 270.86261 270.86261 67320.52 67320.52 -567.66137 -567.66137 Loop time of 69.19 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.219 hours/ns, 14.453 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.971 | 68.971 | 68.971 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 0.06 Output | 7.55e-05 | 7.55e-05 | 7.55e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310352.0 ave 310352 max 310352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310352 Ave neighs/atom = 77.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.826589574957, Press = 0.110727140923135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13153.644 -13153.644 -13293.656 -13293.656 270.86261 270.86261 67320.52 67320.52 -567.66137 -567.66137 133000 -13150.241 -13150.241 -13291.639 -13291.639 273.54431 273.54431 67340.283 67340.283 -548.76277 -548.76277 Loop time of 69.1253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.201 hours/ns, 14.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.904 | 68.904 | 68.904 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.24 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.835694752743, Press = 0.0822559777337573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13150.241 -13150.241 -13291.639 -13291.639 273.54431 273.54431 67340.283 67340.283 -548.76277 -548.76277 134000 -13157.15 -13157.15 -13296.22 -13296.22 269.04155 269.04155 67327.225 67327.225 -841.03122 -841.03122 Loop time of 69.1577 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.210 hours/ns, 14.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.939 | 68.939 | 68.939 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 0.06 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.23 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310482.0 ave 310482 max 310482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310482 Ave neighs/atom = 77.620500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.834945959534, Press = 0.0380011684633991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13157.15 -13157.15 -13296.22 -13296.22 269.04155 269.04155 67327.225 67327.225 -841.03122 -841.03122 135000 -13150.933 -13150.933 -13293.482 -13293.482 275.77002 275.77002 67341.54 67341.54 -772.87103 -772.87103 Loop time of 68.6596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.258 ns/day, 19.072 hours/ns, 14.565 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.438 | 68.438 | 68.438 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.24 Other | | 0.01908 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310612.0 ave 310612 max 310612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310612 Ave neighs/atom = 77.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.829261178379, Press = -0.0271826677968905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13150.933 -13150.933 -13293.482 -13293.482 275.77002 275.77002 67341.54 67341.54 -772.87103 -772.87103 136000 -13157.185 -13157.185 -13294.797 -13294.797 266.22018 266.22018 67280.504 67280.504 -174.54903 -174.54903 Loop time of 69.3785 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.272 hours/ns, 14.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.158 | 69.158 | 69.158 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310346.0 ave 310346 max 310346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310346 Ave neighs/atom = 77.586500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.817711957058, Press = -0.171227449678495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13157.185 -13157.185 -13294.797 -13294.797 266.22018 266.22018 67280.504 67280.504 -174.54903 -174.54903 137000 -13152.712 -13152.712 -13295.139 -13295.139 275.53525 275.53525 67273.661 67273.661 -94.27966 -94.27966 Loop time of 69.2343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.232 hours/ns, 14.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.017 | 69.017 | 69.017 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.23 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310476.0 ave 310476 max 310476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310476 Ave neighs/atom = 77.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.818938277238, Press = -0.370918851015782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13152.712 -13152.712 -13295.139 -13295.139 275.53525 275.53525 67273.661 67273.661 -94.27966 -94.27966 138000 -13147.258 -13147.258 -13291.571 -13291.571 279.18462 279.18462 67280.757 67280.757 115.68822 115.68822 Loop time of 69.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.242 hours/ns, 14.436 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.05 | 69.05 | 69.05 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.23 Other | | 0.01957 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.824266180895, Press = -0.118175064288199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13147.258 -13147.258 -13291.571 -13291.571 279.18462 279.18462 67280.757 67280.757 115.68822 115.68822 139000 -13152.781 -13152.781 -13295.825 -13295.825 276.72788 276.72788 67269.62 67269.62 -77.519148 -77.519148 Loop time of 69.4836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.301 hours/ns, 14.392 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.264 | 69.264 | 69.264 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038524 | 0.038524 | 0.038524 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.23 Other | | 0.01932 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310450.0 ave 310450 max 310450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310450 Ave neighs/atom = 77.612500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.839587250936, Press = -0.0203739843849667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13152.781 -13152.781 -13295.825 -13295.825 276.72788 276.72788 67269.62 67269.62 -77.519148 -77.519148 140000 -13147.437 -13147.437 -13290.186 -13290.186 276.15792 276.15792 67277.138 67277.138 215.73649 215.73649 Loop time of 69.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.283 hours/ns, 14.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.2 | 69.2 | 69.2 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038238 | 0.038238 | 0.038238 | 0.0 | 0.06 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.23 Other | | 0.01931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310546.0 ave 310546 max 310546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310546 Ave neighs/atom = 77.636500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851836933504, Press = -0.0682033395769145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13147.437 -13147.437 -13290.186 -13290.186 276.15792 276.15792 67277.138 67277.138 215.73649 215.73649 141000 -13150.311 -13150.311 -13292.218 -13292.218 274.52857 274.52857 67200.435 67200.435 972.03143 972.03143 Loop time of 69.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.392 hours/ns, 14.325 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.586 | 69.586 | 69.586 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.24 Other | | 0.01933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851815813955, Press = 0.0517696656077122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13150.311 -13150.311 -13292.218 -13292.218 274.52857 274.52857 67200.435 67200.435 972.03143 972.03143 142000 -13150.755 -13150.755 -13292.911 -13292.911 275.00879 275.00879 67142.931 67142.931 1537.4841 1537.4841 Loop time of 69.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.229 hours/ns, 14.446 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.007 | 69.007 | 69.007 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038258 | 0.038258 | 0.038258 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16054 | 0.16054 | 0.16054 | 0.0 | 0.23 Other | | 0.01934 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310624.0 ave 310624 max 310624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310624 Ave neighs/atom = 77.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.861351032037, Press = 0.172461002727408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13150.755 -13150.755 -13292.911 -13292.911 275.00879 275.00879 67142.931 67142.931 1537.4841 1537.4841 143000 -13149.831 -13149.831 -13290.558 -13290.558 272.24509 272.24509 67220.611 67220.611 749.40672 749.40672 Loop time of 69.6092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.336 hours/ns, 14.366 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.39 | 69.39 | 69.39 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.23 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310634.0 ave 310634 max 310634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310634 Ave neighs/atom = 77.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862178509022, Press = 0.201546664817912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13149.831 -13149.831 -13290.558 -13290.558 272.24509 272.24509 67220.611 67220.611 749.40672 749.40672 144000 -13157.366 -13157.366 -13294.014 -13294.014 264.35496 264.35496 67231.331 67231.331 331.19626 331.19626 Loop time of 68.9773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.160 hours/ns, 14.498 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.76 | 68.76 | 68.76 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038066 | 0.038066 | 0.038066 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16045 | 0.16045 | 0.16045 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310566.0 ave 310566 max 310566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310566 Ave neighs/atom = 77.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.856657258724, Press = 0.139676607115567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13157.366 -13157.366 -13294.014 -13294.014 264.35496 264.35496 67231.331 67231.331 331.19626 331.19626 145000 -13149.08 -13149.08 -13290.191 -13290.191 272.98899 272.98899 67272.273 67272.273 235.36331 235.36331 Loop time of 69.4241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.284 hours/ns, 14.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.205 | 69.205 | 69.205 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310554.0 ave 310554 max 310554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310554 Ave neighs/atom = 77.638500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.855820561645, Press = 0.0962591633339403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13149.08 -13149.08 -13290.191 -13290.191 272.98899 272.98899 67272.273 67272.273 235.36331 235.36331 146000 -13150.244 -13150.244 -13290.216 -13290.216 270.78421 270.78421 67283.938 67283.938 123.85109 123.85109 Loop time of 69.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.957 | 68.957 | 68.957 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848553200509, Press = 0.149222700277669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13150.244 -13150.244 -13290.216 -13290.216 270.78421 270.78421 67283.938 67283.938 123.85109 123.85109 147000 -13157.322 -13157.322 -13296.273 -13296.273 268.81007 268.81007 67295.239 67295.239 -478.38273 -478.38273 Loop time of 69.16 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.211 hours/ns, 14.459 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.941 | 68.941 | 68.941 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038503 | 0.038503 | 0.038503 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1612 | 0.1612 | 0.1612 | 0.0 | 0.23 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310436.0 ave 310436 max 310436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310436 Ave neighs/atom = 77.609000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.840620030324, Press = 0.287444827311178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13157.322 -13157.322 -13296.273 -13296.273 268.81007 268.81007 67295.239 67295.239 -478.38273 -478.38273 148000 -13151.29 -13151.29 -13292.37 -13292.37 272.92912 272.92912 67365.141 67365.141 -977.99401 -977.99401 Loop time of 69.0822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.189 hours/ns, 14.476 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.863 | 68.863 | 68.863 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038321 | 0.038321 | 0.038321 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16182 | 0.16182 | 0.16182 | 0.0 | 0.23 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310646.0 ave 310646 max 310646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310646 Ave neighs/atom = 77.661500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.837194785836, Press = 0.244660909419082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13151.29 -13151.29 -13292.37 -13292.37 272.92912 272.92912 67365.141 67365.141 -977.99401 -977.99401 149000 -13147.738 -13147.738 -13291.372 -13291.372 277.86862 277.86862 67365.847 67365.847 -886.87136 -886.87136 Loop time of 69.2772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.244 hours/ns, 14.435 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.058 | 69.058 | 69.058 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.06 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.23 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310286.0 ave 310286 max 310286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310286 Ave neighs/atom = 77.571500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.835471222614, Press = 0.132560326999971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13147.738 -13147.738 -13291.372 -13291.372 277.86862 277.86862 67365.847 67365.847 -886.87136 -886.87136 150000 -13153.186 -13153.186 -13295.127 -13295.127 274.59428 274.59428 67314.891 67314.891 -603.14657 -603.14657 Loop time of 68.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.257 ns/day, 19.096 hours/ns, 14.546 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.527 | 68.527 | 68.527 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039471 | 0.039471 | 0.039471 | 0.0 | 0.06 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.23 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310346.0 ave 310346 max 310346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310346 Ave neighs/atom = 77.586500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.845365894229, Press = 0.046470504575925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13153.186 -13153.186 -13295.127 -13295.127 274.59428 274.59428 67314.891 67314.891 -603.14657 -603.14657 151000 -13147.544 -13147.544 -13288.995 -13288.995 273.64779 273.64779 67312.095 67312.095 -79.586487 -79.586487 Loop time of 69.0585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.183 hours/ns, 14.480 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.84 | 68.84 | 68.84 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03816 | 0.03816 | 0.03816 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.23 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310480.0 ave 310480 max 310480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310480 Ave neighs/atom = 77.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.857337515748, Press = 0.0445272417376447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13147.544 -13147.544 -13288.995 -13288.995 273.64779 273.64779 67312.095 67312.095 -79.586487 -79.586487 152000 -13153.32 -13153.32 -13295.492 -13295.492 275.04093 275.04093 67277.132 67277.132 -189.18453 -189.18453 Loop time of 69.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.265 hours/ns, 14.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.134 | 69.134 | 69.134 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038604 | 0.038604 | 0.038604 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.23 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310304.0 ave 310304 max 310304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310304 Ave neighs/atom = 77.576000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.864154982431, Press = 0.0529157729203983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13153.32 -13153.32 -13295.492 -13295.492 275.04093 275.04093 67277.132 67277.132 -189.18453 -189.18453 153000 -13151.726 -13151.726 -13291.36 -13291.36 270.13197 270.13197 67313.876 67313.876 -346.69282 -346.69282 Loop time of 68.8506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.125 hours/ns, 14.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.632 | 68.632 | 68.632 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 0.06 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.16056 | 0.16056 | 0.16056 | 0.0 | 0.23 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310648.0 ave 310648 max 310648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310648 Ave neighs/atom = 77.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.861445929639, Press = 0.0750732818877872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13151.726 -13151.726 -13291.36 -13291.36 270.13197 270.13197 67313.876 67313.876 -346.69282 -346.69282 154000 -13151.119 -13151.119 -13291.758 -13291.758 272.07695 272.07695 67346.226 67346.226 -719.15984 -719.15984 Loop time of 69.5212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.311 hours/ns, 14.384 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.299 | 69.299 | 69.299 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038379 | 0.038379 | 0.038379 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.24 Other | | 0.01939 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310438.0 ave 310438 max 310438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310438 Ave neighs/atom = 77.609500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.872446447788, Press = -0.0410950471252683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13151.119 -13151.119 -13291.758 -13291.758 272.07695 272.07695 67346.226 67346.226 -719.15984 -719.15984 155000 -13153.339 -13153.339 -13293.598 -13293.598 271.34057 271.34057 67335.829 67335.829 -760.9772 -760.9772 Loop time of 69.4242 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.284 hours/ns, 14.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.205 | 69.205 | 69.205 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.23 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310414.0 ave 310414 max 310414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310414 Ave neighs/atom = 77.603500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.869273898156, Press = -0.143377446576676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13153.339 -13153.339 -13293.598 -13293.598 271.34057 271.34057 67335.829 67335.829 -760.9772 -760.9772 156000 -13151.164 -13151.164 -13293.783 -13293.783 275.90546 275.90546 67339.712 67339.712 -738.32278 -738.32278 Loop time of 69.3555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.265 hours/ns, 14.418 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.137 | 69.137 | 69.137 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03809 | 0.03809 | 0.03809 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.23 Other | | 0.01919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310440.0 ave 310440 max 310440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310440 Ave neighs/atom = 77.610000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874218749014, Press = -0.166642993164634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13151.164 -13151.164 -13293.783 -13293.783 275.90546 275.90546 67339.712 67339.712 -738.32278 -738.32278 157000 -13148.04 -13148.04 -13291.206 -13291.206 276.96342 276.96342 67346.246 67346.246 -684.7009 -684.7009 Loop time of 69.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.286 hours/ns, 14.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.21 | 69.21 | 69.21 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038402 | 0.038402 | 0.038402 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.23 Other | | 0.01938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310356.0 ave 310356 max 310356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310356 Ave neighs/atom = 77.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.874448840914, Press = -0.115936616744738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13148.04 -13148.04 -13291.206 -13291.206 276.96342 276.96342 67346.246 67346.246 -684.7009 -684.7009 158000 -13151.501 -13151.501 -13292.119 -13292.119 272.03476 272.03476 67289.834 67289.834 -111.82778 -111.82778 Loop time of 69.207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.224 hours/ns, 14.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.988 | 68.988 | 68.988 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.23 Other | | 0.01949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310306.0 ave 310306 max 310306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310306 Ave neighs/atom = 77.576500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.888211635633, Press = -0.134654616023687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13151.501 -13151.501 -13292.119 -13292.119 272.03476 272.03476 67289.834 67289.834 -111.82778 -111.82778 159000 -13153.55 -13153.55 -13293.895 -13293.895 271.50822 271.50822 67254.419 67254.419 205.66594 205.66594 Loop time of 69.2171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.227 hours/ns, 14.447 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.998 | 68.998 | 68.998 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310406.0 ave 310406 max 310406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310406 Ave neighs/atom = 77.601500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.885194083838, Press = -0.0236941056710477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13153.55 -13153.55 -13293.895 -13293.895 271.50822 271.50822 67254.419 67254.419 205.66594 205.66594 160000 -13150.672 -13150.672 -13295.026 -13295.026 279.26172 279.26172 67275.397 67275.397 -45.605438 -45.605438 Loop time of 70.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.470 hours/ns, 14.267 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.871 | 69.871 | 69.871 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039154 | 0.039154 | 0.039154 | 0.0 | 0.06 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 0.23 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310626.0 ave 310626 max 310626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310626 Ave neighs/atom = 77.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.891646493742, Press = -0.0313902427430881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13150.672 -13150.672 -13295.026 -13295.026 279.26172 279.26172 67275.397 67275.397 -45.605438 -45.605438 161000 -13152.779 -13152.779 -13292.846 -13292.846 270.97058 270.97058 67252.296 67252.296 256.50268 256.50268 Loop time of 69.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.255 hours/ns, 14.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.1 | 69.1 | 69.1 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 0.05 Output | 7.41e-05 | 7.41e-05 | 7.41e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.23 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310536.0 ave 310536 max 310536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310536 Ave neighs/atom = 77.634000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.892886207816, Press = 0.0128986386570022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13152.779 -13152.779 -13292.846 -13292.846 270.97058 270.97058 67252.296 67252.296 256.50268 256.50268 162000 -13149.771 -13149.771 -13292.605 -13292.605 276.32156 276.32156 67235.538 67235.538 522.64089 522.64089 Loop time of 68.6002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.056 hours/ns, 14.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.383 | 68.383 | 68.383 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038072 | 0.038072 | 0.038072 | 0.0 | 0.06 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 0.23 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310502.0 ave 310502 max 310502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310502 Ave neighs/atom = 77.625500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.892879560352, Press = 0.0389043458115717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13149.771 -13149.771 -13292.605 -13292.605 276.32156 276.32156 67235.538 67235.538 522.64089 522.64089 163000 -13155.385 -13155.385 -13294.252 -13294.252 268.64735 268.64735 67128.045 67128.045 1567.2441 1567.2441 Loop time of 69.2476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.028 | 69.028 | 69.028 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.23 Other | | 0.01951 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478.0 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.619500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.893460064329, Press = 0.164573823015958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13155.385 -13155.385 -13294.252 -13294.252 268.64735 268.64735 67128.045 67128.045 1567.2441 1567.2441 164000 -13149.776 -13149.776 -13292.703 -13292.703 276.50109 276.50109 67206.757 67206.757 863.92259 863.92259 Loop time of 69.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.295 hours/ns, 14.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.244 | 69.244 | 69.244 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.23 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310802.0 ave 310802 max 310802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310802 Ave neighs/atom = 77.700500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.894392802655, Press = 0.21742571517222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13149.776 -13149.776 -13292.703 -13292.703 276.50109 276.50109 67206.757 67206.757 863.92259 863.92259 165000 -13152.716 -13152.716 -13295.001 -13295.001 275.26123 275.26123 67247.115 67247.115 207.96743 207.96743 Loop time of 68.1087 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.919 hours/ns, 14.682 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.892 | 67.892 | 67.892 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.23 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310616.0 ave 310616 max 310616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310616 Ave neighs/atom = 77.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.907467187231, Press = 0.21593763720731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13152.716 -13152.716 -13295.001 -13295.001 275.26123 275.26123 67247.115 67247.115 207.96743 207.96743 166000 -13148.335 -13148.335 -13293.557 -13293.557 280.94051 280.94051 67295.93 67295.93 -138.51653 -138.51653 Loop time of 69.4728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.298 hours/ns, 14.394 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.253 | 69.253 | 69.253 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038677 | 0.038677 | 0.038677 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.23 Other | | 0.01924 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310592.0 ave 310592 max 310592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310592 Ave neighs/atom = 77.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.914836955031, Press = 0.197285860409599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13148.335 -13148.335 -13293.557 -13293.557 280.94051 280.94051 67295.93 67295.93 -138.51653 -138.51653 167000 -13152.91 -13152.91 -13291.658 -13291.658 268.41743 268.41743 67293.848 67293.848 -136.89728 -136.89728 Loop time of 69.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.367 hours/ns, 14.342 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.503 | 69.503 | 69.503 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038639 | 0.038639 | 0.038639 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.23 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310572.0 ave 310572 max 310572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310572 Ave neighs/atom = 77.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.913456498633, Press = 0.117975043300657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13152.91 -13152.91 -13291.658 -13291.658 268.41743 268.41743 67293.848 67293.848 -136.89728 -136.89728 168000 -13154.423 -13154.423 -13293.426 -13293.426 268.91106 268.91106 67336.189 67336.189 -727.69903 -727.69903 Loop time of 68.951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.153 hours/ns, 14.503 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.732 | 68.732 | 68.732 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.06 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.23 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310460.0 ave 310460 max 310460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310460 Ave neighs/atom = 77.615000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.912620951632, Press = 0.188945706934033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13154.423 -13154.423 -13293.426 -13293.426 268.91106 268.91106 67336.189 67336.189 -727.69903 -727.69903 169000 -13148.872 -13148.872 -13290.778 -13290.778 274.52736 274.52736 67396.346 67396.346 -1241.1308 -1241.1308 Loop time of 69.5487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.319 hours/ns, 14.378 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.33 | 69.33 | 69.33 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16111 | 0.16111 | 0.16111 | 0.0 | 0.23 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310368.0 ave 310368 max 310368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310368 Ave neighs/atom = 77.592000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.916427857442, Press = 0.148998254498876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13148.872 -13148.872 -13290.778 -13290.778 274.52736 274.52736 67396.346 67396.346 -1241.1308 -1241.1308 170000 -13153.489 -13153.489 -13293.677 -13293.677 271.20401 271.20401 67331.806 67331.806 -691.12766 -691.12766 Loop time of 69.1539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.209 hours/ns, 14.461 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.935 | 68.935 | 68.935 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038163 | 0.038163 | 0.038163 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16122 | 0.16122 | 0.16122 | 0.0 | 0.23 Other | | 0.01928 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310156.0 ave 310156 max 310156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310156 Ave neighs/atom = 77.539000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.924537377772, Press = 0.0348254453928307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13153.489 -13153.489 -13293.677 -13293.677 271.20401 271.20401 67331.806 67331.806 -691.12766 -691.12766 171000 -13145.899 -13145.899 -13290.512 -13290.512 279.76233 279.76233 67352.001 67352.001 -636.02825 -636.02825 Loop time of 69.3247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.257 hours/ns, 14.425 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.105 | 69.105 | 69.105 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.23 Other | | 0.01951 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310398.0 ave 310398 max 310398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310398 Ave neighs/atom = 77.599500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.935139830405, Press = 0.00658068998834999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13145.899 -13145.899 -13290.512 -13290.512 279.76233 279.76233 67352.001 67352.001 -636.02825 -636.02825 172000 -13153.501 -13153.501 -13295.033 -13295.033 273.80349 273.80349 67319.714 67319.714 -646.08286 -646.08286 Loop time of 69.0513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.251 ns/day, 19.181 hours/ns, 14.482 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.833 | 68.833 | 68.833 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038016 | 0.038016 | 0.038016 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.23 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310264.0 ave 310264 max 310264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310264 Ave neighs/atom = 77.566000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940815991533, Press = 0.0180155453438903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13153.501 -13153.501 -13295.033 -13295.033 273.80349 273.80349 67319.714 67319.714 -646.08286 -646.08286 173000 -13148.767 -13148.767 -13293.957 -13293.957 280.87863 280.87863 67310.627 67310.627 -414.29136 -414.29136 Loop time of 69.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.338 hours/ns, 14.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.393 | 69.393 | 69.393 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 0.06 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16433 | 0.16433 | 0.16433 | 0.0 | 0.24 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310514.0 ave 310514 max 310514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310514 Ave neighs/atom = 77.628500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.949829524149, Press = -0.0413137537041595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13148.767 -13148.767 -13293.957 -13293.957 280.87863 280.87863 67310.627 67310.627 -414.29136 -414.29136 174000 -13153.481 -13153.481 -13292.99 -13292.99 269.89037 269.89037 67272.672 67272.672 22.47581 22.47581 Loop time of 69.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.262 hours/ns, 14.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.121 | 69.121 | 69.121 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040999 | 0.040999 | 0.040999 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16159 | 0.16159 | 0.16159 | 0.0 | 0.23 Other | | 0.01923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310462.0 ave 310462 max 310462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310462 Ave neighs/atom = 77.615500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67273.8946035598 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0