# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.089999961853028*${_u_distance} variable latticeconst_converted equal 4.089999961853028*1 lattice fcc ${latticeconst_converted} lattice fcc 4.08999996185303 Lattice spacing in x,y,z = 4.09 4.09 4.09 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9 40.9 40.9) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000444174 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ag__MO_626948998302_000 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68417.927085621 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.927085621/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.927085621/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68417.927085621/(1*1*${_u_distance}) variable V0_metal equal 68417.927085621/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68417.927085621*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68417.927085621 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11248.467 -11248.467 -11400 -11400 293.15 293.15 68417.927 68417.927 2365.6461 2365.6461 1000 -11077.794 -11077.794 -11232.485 -11232.485 299.26007 299.26007 69732.385 69732.385 -760.25971 -760.25971 Loop time of 20.1964 on 1 procs for 1000 steps with 4000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.514 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.588 | 19.588 | 19.588 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 0.63 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44096 | 0.44096 | 0.44096 | 0.0 | 2.18 Other | | 0.04014 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11077.794 -11077.794 -11232.485 -11232.485 299.26007 299.26007 69732.385 69732.385 -760.25971 -760.25971 2000 -11097.33 -11097.33 -11247.829 -11247.829 291.14939 291.14939 69463.657 69463.657 1546.1686 1546.1686 Loop time of 21.6877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.109 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.135 | 21.135 | 21.135 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096149 | 0.096149 | 0.096149 | 0.0 | 0.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39695 | 0.39695 | 0.39695 | 0.0 | 1.83 Other | | 0.05995 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366036 ave 366036 max 366036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366036 Ave neighs/atom = 91.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11097.33 -11097.33 -11247.829 -11247.829 291.14939 291.14939 69463.657 69463.657 1546.1686 1546.1686 3000 -11087.304 -11087.304 -11239.272 -11239.272 293.99272 293.99272 69734.524 69734.524 -1468.3851 -1468.3851 Loop time of 22.581 on 1 procs for 1000 steps with 4000 atoms Performance: 3.826 ns/day, 6.273 hours/ns, 44.285 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.998 | 21.998 | 21.998 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.56 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.4162 | 0.4162 | 0.4162 | 0.0 | 1.84 Other | | 0.03972 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366558 ave 366558 max 366558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366558 Ave neighs/atom = 91.6395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11087.304 -11087.304 -11239.272 -11239.272 293.99272 293.99272 69734.524 69734.524 -1468.3851 -1468.3851 4000 -11093.527 -11093.527 -11246.08 -11246.08 295.12358 295.12358 69612.001 69612.001 -329.84088 -329.84088 Loop time of 22.6949 on 1 procs for 1000 steps with 4000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.063 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.053 | 22.053 | 22.053 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19679 | 0.19679 | 0.19679 | 0.0 | 0.87 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.36574 | 0.36574 | 0.36574 | 0.0 | 1.61 Other | | 0.07978 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364864 ave 364864 max 364864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364864 Ave neighs/atom = 91.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11093.527 -11093.527 -11246.08 -11246.08 295.12358 295.12358 69612.001 69612.001 -329.84088 -329.84088 5000 -11087.88 -11087.88 -11243.144 -11243.144 300.36876 300.36876 69645.333 69645.333 -505.4878 -505.4878 Loop time of 22.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.952 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.79 | 21.79 | 21.79 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036964 | 0.036964 | 0.036964 | 0.0 | 0.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.33937 | 0.33937 | 0.33937 | 0.0 | 1.53 Other | | 0.08007 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365332 ave 365332 max 365332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365332 Ave neighs/atom = 91.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.509592221177, Press = 635.510579298247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11087.88 -11087.88 -11243.144 -11243.144 300.36876 300.36876 69645.333 69645.333 -505.4878 -505.4878 6000 -11093.393 -11093.393 -11244.089 -11244.089 291.53079 291.53079 69602.251 69602.251 -61.077576 -61.077576 Loop time of 22.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.279 hours/ns, 44.243 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.062 | 22.062 | 22.062 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.52 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 1.56 Other | | 0.0701 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365136 ave 365136 max 365136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365136 Ave neighs/atom = 91.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.666040873249, Press = 32.2799456855396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11093.393 -11093.393 -11244.089 -11244.089 291.53079 291.53079 69602.251 69602.251 -61.077576 -61.077576 7000 -11089.195 -11089.195 -11240.787 -11240.787 293.26542 293.26542 69591.58 69591.58 452.39434 452.39434 Loop time of 21.5835 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.995 hours/ns, 46.332 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.956 | 20.956 | 20.956 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.42271 | 0.42271 | 0.42271 | 0.0 | 1.96 Other | | 0.08004 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365376 ave 365376 max 365376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365376 Ave neighs/atom = 91.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198361767954, Press = 19.8642059087074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11089.195 -11089.195 -11240.787 -11240.787 293.26542 293.26542 69591.58 69591.58 452.39434 452.39434 8000 -11094.1 -11094.1 -11244.109 -11244.109 290.203 290.203 69572.784 69572.784 370.25605 370.25605 Loop time of 21.0815 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.856 hours/ns, 47.435 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.502 | 20.502 | 20.502 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076847 | 0.076847 | 0.076847 | 0.0 | 0.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.45207 | 0.45207 | 0.45207 | 0.0 | 2.14 Other | | 0.0502 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366008 ave 366008 max 366008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366008 Ave neighs/atom = 91.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.302933374889, Press = 5.83036783193644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11094.1 -11094.1 -11244.109 -11244.109 290.203 290.203 69572.784 69572.784 370.25605 370.25605 9000 -11092.468 -11092.468 -11242.555 -11242.555 290.35314 290.35314 69631.173 69631.173 -379.32951 -379.32951 Loop time of 20.9477 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.819 hours/ns, 47.738 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.447 | 20.447 | 20.447 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.75 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28315 | 0.28315 | 0.28315 | 0.0 | 1.35 Other | | 0.06009 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365708 ave 365708 max 365708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365708 Ave neighs/atom = 91.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.265285465859, Press = 9.26045698137868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11092.468 -11092.468 -11242.555 -11242.555 290.35314 290.35314 69631.173 69631.173 -379.32951 -379.32951 10000 -11093.149 -11093.149 -11243.846 -11243.846 291.53431 291.53431 69522.765 69522.765 1124.3538 1124.3538 Loop time of 21.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.372 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.38688 | 0.38688 | 0.38688 | 0.0 | 1.83 Other | | 0.03984 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365240 ave 365240 max 365240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365240 Ave neighs/atom = 91.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.491872799145, Press = 11.7346975322343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11093.149 -11093.149 -11243.846 -11243.846 291.53431 291.53431 69522.765 69522.765 1124.3538 1124.3538 11000 -11088.809 -11088.809 -11242.293 -11242.293 296.92513 296.92513 69621.431 69621.431 -86.287464 -86.287464 Loop time of 21.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 4.067 ns/day, 5.901 hours/ns, 47.076 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48303 | 0.48303 | 0.48303 | 0.0 | 2.27 Other | | 0.0602 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365870 ave 365870 max 365870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365870 Ave neighs/atom = 91.4675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.244146705211, Press = -2.26338790423998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11088.809 -11088.809 -11242.293 -11242.293 296.92513 296.92513 69621.431 69621.431 -86.287464 -86.287464 12000 -11090.624 -11090.624 -11241.625 -11241.625 292.12286 292.12286 69606.332 69606.332 145.40042 145.40042 Loop time of 20.7197 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.755 hours/ns, 48.263 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.245 | 20.245 | 20.245 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057054 | 0.057054 | 0.057054 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39712 | 0.39712 | 0.39712 | 0.0 | 1.92 Other | | 0.0201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364944 ave 364944 max 364944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364944 Ave neighs/atom = 91.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.078722287674, Press = 7.45935710256358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11090.624 -11090.624 -11241.625 -11241.625 292.12286 292.12286 69606.332 69606.332 145.40042 145.40042 13000 -11093.124 -11093.124 -11245.964 -11245.964 295.68029 295.68029 69622.231 69622.231 -491.63937 -491.63937 Loop time of 19.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.542 hours/ns, 50.119 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.474 | 19.474 | 19.474 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076998 | 0.076998 | 0.076998 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34208 | 0.34208 | 0.34208 | 0.0 | 1.71 Other | | 0.05988 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366018 ave 366018 max 366018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366018 Ave neighs/atom = 91.5045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123035177847, Press = -2.91865575307404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11093.124 -11093.124 -11245.964 -11245.964 295.68029 295.68029 69622.231 69622.231 -491.63937 -491.63937 14000 -11088.039 -11088.039 -11242.206 -11242.206 298.2469 298.2469 69623.659 69623.659 -101.84172 -101.84172 Loop time of 19.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.197 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.033 | 19.033 | 19.033 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 1.70 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364780 ave 364780 max 364780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364780 Ave neighs/atom = 91.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.213495339327, Press = 5.38701461877316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11088.039 -11088.039 -11242.206 -11242.206 298.2469 298.2469 69623.659 69623.659 -101.84172 -101.84172 15000 -11089.294 -11089.294 -11240.697 -11240.697 292.89979 292.89979 69592.711 69592.711 489.95173 489.95173 Loop time of 20.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.296 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.697 | 19.697 | 19.697 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39153 | 0.39153 | 0.39153 | 0.0 | 1.93 Other | | 0.06022 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364884 ave 364884 max 364884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364884 Ave neighs/atom = 91.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149487471945, Press = 2.08233438188438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11089.294 -11089.294 -11240.697 -11240.697 292.89979 292.89979 69592.711 69592.711 489.95173 489.95173 16000 -11099.281 -11099.281 -11246.409 -11246.409 284.62879 284.62879 69641.502 69641.502 -876.54524 -876.54524 Loop time of 20.5796 on 1 procs for 1000 steps with 4000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.592 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.98 | 19.98 | 19.98 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11908 | 0.11908 | 0.11908 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40093 | 0.40093 | 0.40093 | 0.0 | 1.95 Other | | 0.07992 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365866 ave 365866 max 365866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365866 Ave neighs/atom = 91.4665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.978665561779, Press = 1.53538420100278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11099.281 -11099.281 -11246.409 -11246.409 284.62879 284.62879 69641.502 69641.502 -876.54524 -876.54524 17000 -11085.948 -11085.948 -11242.261 -11242.261 302.39669 302.39669 69659.861 69659.861 -613.34171 -613.34171 Loop time of 19.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 4.504 ns/day, 5.329 hours/ns, 52.128 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.75 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40202 | 0.40202 | 0.40202 | 0.0 | 2.10 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364376 ave 364376 max 364376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364376 Ave neighs/atom = 91.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942708085561, Press = 3.55563693288324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11085.948 -11085.948 -11242.261 -11242.261 302.39669 302.39669 69659.861 69659.861 -613.34171 -613.34171 18000 -11091.761 -11091.761 -11244.297 -11244.297 295.0918 295.0918 69605.707 69605.707 -98.616195 -98.616195 Loop time of 19.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.84 | 18.84 | 18.84 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067131 | 0.067131 | 0.067131 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35664 | 0.35664 | 0.35664 | 0.0 | 1.85 Other | | 0.04045 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365092 ave 365092 max 365092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365092 Ave neighs/atom = 91.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.064551302857, Press = 3.31249160481511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11091.761 -11091.761 -11244.297 -11244.297 295.0918 295.0918 69605.707 69605.707 -98.616195 -98.616195 19000 -11095.072 -11095.072 -11245.061 -11245.061 290.16355 290.16355 69467.103 69467.103 1824.5942 1824.5942 Loop time of 19.9455 on 1 procs for 1000 steps with 4000 atoms Performance: 4.332 ns/day, 5.540 hours/ns, 50.137 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13755 | 0.13755 | 0.13755 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42272 | 0.42272 | 0.42272 | 0.0 | 2.12 Other | | 0.06015 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365192 ave 365192 max 365192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365192 Ave neighs/atom = 91.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933773807203, Press = 2.65025161336091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11095.072 -11095.072 -11245.061 -11245.061 290.16355 290.16355 69467.103 69467.103 1824.5942 1824.5942 20000 -11096.049 -11096.049 -11245.145 -11245.145 288.43684 288.43684 69693.78 69693.78 -1490.4163 -1490.4163 Loop time of 19.7096 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.737 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.176 | 19.176 | 19.176 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077055 | 0.077055 | 0.077055 | 0.0 | 0.39 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37695 | 0.37695 | 0.37695 | 0.0 | 1.91 Other | | 0.08005 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366210 ave 366210 max 366210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366210 Ave neighs/atom = 91.5525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942772337525, Press = 2.38922583650013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11096.049 -11096.049 -11245.145 -11245.145 288.43684 288.43684 69693.78 69693.78 -1490.4163 -1490.4163 21000 -11089.664 -11089.664 -11243.931 -11243.931 298.44058 298.44058 69522.625 69522.625 1175.1721 1175.1721 Loop time of 19.3967 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.555 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097264 | 0.097264 | 0.097264 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.58255 | 0.58255 | 0.58255 | 0.0 | 3.00 Other | | 0.1001 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363780 ave 363780 max 363780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363780 Ave neighs/atom = 90.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.874127724256, Press = 3.30863944045767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11089.664 -11089.664 -11243.931 -11243.931 298.44058 298.44058 69522.625 69522.625 1175.1721 1175.1721 22000 -11094.081 -11094.081 -11246.318 -11246.318 294.51437 294.51437 69675.663 69675.663 -1294.2337 -1294.2337 Loop time of 19.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.856 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.742 | 18.742 | 18.742 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11694 | 0.11694 | 0.11694 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38465 | 0.38465 | 0.38465 | 0.0 | 1.99 Other | | 0.04013 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366698 ave 366698 max 366698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366698 Ave neighs/atom = 91.6745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908834213197, Press = 0.0266315278848609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11094.081 -11094.081 -11246.318 -11246.318 294.51437 294.51437 69675.663 69675.663 -1294.2337 -1294.2337 23000 -11093.023 -11093.023 -11243.741 -11243.741 291.57518 291.57518 69605.439 69605.439 -57.874455 -57.874455 Loop time of 19.81 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.503 hours/ns, 50.480 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.253 | 19.253 | 19.253 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.40065 | 0.40065 | 0.40065 | 0.0 | 2.02 Other | | 0.03984 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364070 ave 364070 max 364070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364070 Ave neighs/atom = 91.0175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.964418873354, Press = 2.68587932325838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11093.023 -11093.023 -11243.741 -11243.741 291.57518 291.57518 69605.439 69605.439 -57.874455 -57.874455 24000 -11088.217 -11088.217 -11238.336 -11238.336 290.41392 290.41392 69607.921 69607.921 425.91144 425.91144 Loop time of 19.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.891 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.786 | 18.786 | 18.786 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057183 | 0.057183 | 0.057183 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40804 | 0.40804 | 0.40804 | 0.0 | 2.12 Other | | 0.01974 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365170 ave 365170 max 365170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365170 Ave neighs/atom = 91.2925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902173165341, Press = 1.95714688921878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11088.217 -11088.217 -11238.336 -11238.336 290.41392 290.41392 69607.921 69607.921 425.91144 425.91144 25000 -11096.297 -11096.297 -11246.305 -11246.305 290.19972 290.19972 69523.032 69523.032 843.7386 843.7386 Loop time of 19.0174 on 1 procs for 1000 steps with 4000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.583 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098921 | 0.098921 | 0.098921 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 1.58 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366028 ave 366028 max 366028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366028 Ave neighs/atom = 91.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892904514909, Press = 1.70697212701175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11096.297 -11096.297 -11246.305 -11246.305 290.19972 290.19972 69523.032 69523.032 843.7386 843.7386 26000 -11091.058 -11091.058 -11241.253 -11241.253 290.56229 290.56229 69750.717 69750.717 -1937.1982 -1937.1982 Loop time of 19.0901 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.383 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.556 | 18.556 | 18.556 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056708 | 0.056708 | 0.056708 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45762 | 0.45762 | 0.45762 | 0.0 | 2.40 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366102 ave 366102 max 366102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366102 Ave neighs/atom = 91.5255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809848468794, Press = -0.548702187349118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11091.058 -11091.058 -11241.253 -11241.253 290.56229 290.56229 69750.717 69750.717 -1937.1982 -1937.1982 27000 -11093.063 -11093.063 -11247.143 -11247.143 298.07788 298.07788 69621.961 69621.961 -532.83992 -532.83992 Loop time of 19.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.116 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.599 | 18.599 | 18.599 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 0.61 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.43193 | 0.43193 | 0.43193 | 0.0 | 2.25 Other | | 0.04002 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364164 ave 364164 max 364164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364164 Ave neighs/atom = 91.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776724474063, Press = 2.85219253442173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11093.063 -11093.063 -11247.143 -11247.143 298.07788 298.07788 69621.961 69621.961 -532.83992 -532.83992 28000 -11090.786 -11090.786 -11240.929 -11240.929 290.4611 290.4611 69588.956 69588.956 447.3774 447.3774 Loop time of 19.2499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.488 ns/day, 5.347 hours/ns, 51.948 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.731 | 18.731 | 18.731 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066766 | 0.066766 | 0.066766 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.4121 | 0.4121 | 0.4121 | 0.0 | 2.14 Other | | 0.04017 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364314 ave 364314 max 364314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364314 Ave neighs/atom = 91.0785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776963417984, Press = 2.12722897735023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11090.786 -11090.786 -11240.929 -11240.929 290.4611 290.4611 69588.956 69588.956 447.3774 447.3774 29000 -11093.718 -11093.718 -11244.858 -11244.858 292.38987 292.38987 69559.472 69559.472 477.37543 477.37543 Loop time of 19.4311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.446 ns/day, 5.398 hours/ns, 51.464 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.903 | 18.903 | 18.903 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076633 | 0.076633 | 0.076633 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3912 | 0.3912 | 0.3912 | 0.0 | 2.01 Other | | 0.05993 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365620 ave 365620 max 365620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365620 Ave neighs/atom = 91.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781675466828, Press = 0.349123950154641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11093.718 -11093.718 -11244.858 -11244.858 292.38987 292.38987 69559.472 69559.472 477.37543 477.37543 30000 -11091.075 -11091.075 -11241.64 -11241.64 291.27746 291.27746 69585.657 69585.657 387.06793 387.06793 Loop time of 19.156 on 1 procs for 1000 steps with 4000 atoms Performance: 4.510 ns/day, 5.321 hours/ns, 52.203 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.694 | 18.694 | 18.694 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036662 | 0.036662 | 0.036662 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36515 | 0.36515 | 0.36515 | 0.0 | 1.91 Other | | 0.05999 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365490 ave 365490 max 365490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365490 Ave neighs/atom = 91.3725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726291732162, Press = 2.78527119187044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11091.075 -11091.075 -11241.64 -11241.64 291.27746 291.27746 69585.657 69585.657 387.06793 387.06793 31000 -11092.093 -11092.093 -11243.182 -11243.182 292.29264 292.29264 69515.155 69515.155 1312.6491 1312.6491 Loop time of 18.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.972 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.062 | 18.062 | 18.062 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097333 | 0.097333 | 0.097333 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32816 | 0.32816 | 0.32816 | 0.0 | 1.77 Other | | 0.04031 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366166 ave 366166 max 366166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366166 Ave neighs/atom = 91.5415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764600916775, Press = -0.304226186480517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11092.093 -11092.093 -11243.182 -11243.182 292.29264 292.29264 69515.155 69515.155 1312.6491 1312.6491 32000 -11087.005 -11087.005 -11241.167 -11241.167 298.23686 298.23686 69714.389 69714.389 -1337.5426 -1337.5426 Loop time of 19.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 4.439 ns/day, 5.407 hours/ns, 51.376 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.909 | 18.909 | 18.909 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 1.80 Other | | 0.07974 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366292 ave 366292 max 366292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366292 Ave neighs/atom = 91.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.778928227456, Press = 1.72806292192499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11087.005 -11087.005 -11241.167 -11241.167 298.23686 298.23686 69714.389 69714.389 -1337.5426 -1337.5426 33000 -11086.567 -11086.567 -11240.116 -11240.116 297.05139 297.05139 69588.925 69588.925 541.04334 541.04334 Loop time of 19.4296 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.468 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.788 | 18.788 | 18.788 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036844 | 0.036844 | 0.036844 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48475 | 0.48475 | 0.48475 | 0.0 | 2.49 Other | | 0.1203 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364544 ave 364544 max 364544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364544 Ave neighs/atom = 91.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786175993398, Press = 1.41862395659429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11086.567 -11086.567 -11240.116 -11240.116 297.05139 297.05139 69588.925 69588.925 541.04334 541.04334 34000 -11095.095 -11095.095 -11244.01 -11244.01 288.08783 288.08783 69693.344 69693.344 -1372.1945 -1372.1945 Loop time of 19.7094 on 1 procs for 1000 steps with 4000 atoms Performance: 4.384 ns/day, 5.475 hours/ns, 50.737 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091572 | 0.091572 | 0.091572 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34384 | 0.34384 | 0.34384 | 0.0 | 1.74 Other | | 0.05024 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366114 ave 366114 max 366114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366114 Ave neighs/atom = 91.5285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822553589285, Press = 1.62851545862478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11095.095 -11095.095 -11244.01 -11244.01 288.08783 288.08783 69693.344 69693.344 -1372.1945 -1372.1945 35000 -11091.893 -11091.893 -11243.256 -11243.256 292.82205 292.82205 69531.813 69531.813 1066.623 1066.623 Loop time of 19.4698 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.362 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096443 | 0.096443 | 0.096443 | 0.0 | 0.50 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37829 | 0.37829 | 0.37829 | 0.0 | 1.94 Other | | 0.05976 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364256 ave 364256 max 364256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364256 Ave neighs/atom = 91.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.825986745309, Press = 1.53851171527995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11091.893 -11091.893 -11243.256 -11243.256 292.82205 292.82205 69531.813 69531.813 1066.623 1066.623 36000 -11092.438 -11092.438 -11243.384 -11243.384 292.01384 292.01384 69674.01 69674.01 -997.00074 -997.00074 Loop time of 19.674 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.828 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13736 | 0.13736 | 0.13736 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36144 | 0.36144 | 0.36144 | 0.0 | 1.84 Other | | 0.02006 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366118 ave 366118 max 366118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366118 Ave neighs/atom = 91.5295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784062370262, Press = 0.846885590786146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11092.438 -11092.438 -11243.384 -11243.384 292.01384 292.01384 69674.01 69674.01 -997.00074 -997.00074 37000 -11090.07 -11090.07 -11240.717 -11240.717 291.43627 291.43627 69604.509 69604.509 257.78163 257.78163 Loop time of 19.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.571 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076683 | 0.076683 | 0.076683 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45161 | 0.45161 | 0.45161 | 0.0 | 2.37 Other | | 0.0398 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364202 ave 364202 max 364202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364202 Ave neighs/atom = 91.0505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.781634073322, Press = 1.66642802078897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11090.07 -11090.07 -11240.717 -11240.717 291.43627 291.43627 69604.509 69604.509 257.78163 257.78163 38000 -11092.851 -11092.851 -11245.65 -11245.65 295.59959 295.59959 69595.827 69595.827 -53.074103 -53.074103 Loop time of 19.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.480 hours/ns, 50.693 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.268 | 19.268 | 19.268 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096637 | 0.096637 | 0.096637 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32157 | 0.32157 | 0.32157 | 0.0 | 1.63 Other | | 0.03989 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365774 ave 365774 max 365774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365774 Ave neighs/atom = 91.4435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765427047842, Press = 1.04834266946102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11092.851 -11092.851 -11245.65 -11245.65 295.59959 295.59959 69595.827 69595.827 -53.074103 -53.074103 39000 -11091.022 -11091.022 -11241.717 -11241.717 291.529 291.529 69591.416 69591.416 327.42903 327.42903 Loop time of 19.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 4.493 ns/day, 5.341 hours/ns, 52.004 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19714 | 0.19714 | 0.19714 | 0.0 | 1.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59429 | 0.59429 | 0.59429 | 0.0 | 3.09 Other | | 0.06029 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365184 ave 365184 max 365184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365184 Ave neighs/atom = 91.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78172880298, Press = 0.93071497910289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11091.022 -11091.022 -11241.717 -11241.717 291.529 291.529 69591.416 69591.416 327.42903 327.42903 40000 -11093.554 -11093.554 -11243.779 -11243.779 290.62105 290.62105 69532.139 69532.139 987.75454 987.75454 Loop time of 19.8864 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.524 hours/ns, 50.286 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.218 | 19.218 | 19.218 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036678 | 0.036678 | 0.036678 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.57202 | 0.57202 | 0.57202 | 0.0 | 2.88 Other | | 0.05965 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365754 ave 365754 max 365754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365754 Ave neighs/atom = 91.4385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.742670744609, Press = 0.872436565073604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11093.554 -11093.554 -11243.779 -11243.779 290.62105 290.62105 69532.139 69532.139 987.75454 987.75454 41000 -11090.231 -11090.231 -11240.239 -11240.239 290.20059 290.20059 69543.091 69543.091 1159.1792 1159.1792 Loop time of 20.0407 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.567 hours/ns, 49.899 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.372 | 19.372 | 19.372 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076951 | 0.076951 | 0.076951 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5518 | 0.5518 | 0.5518 | 0.0 | 2.75 Other | | 0.04016 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366128 ave 366128 max 366128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366128 Ave neighs/atom = 91.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.727910638013, Press = 0.848179423398067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11090.231 -11090.231 -11240.239 -11240.239 290.20059 290.20059 69543.091 69543.091 1159.1792 1159.1792 42000 -11093.566 -11093.566 -11243.436 -11243.436 289.93348 289.93348 69669.943 69669.943 -922.66636 -922.66636 Loop time of 18.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 4.580 ns/day, 5.240 hours/ns, 53.012 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.265 | 18.265 | 18.265 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076961 | 0.076961 | 0.076961 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46181 | 0.46181 | 0.46181 | 0.0 | 2.45 Other | | 0.06004 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366546 ave 366546 max 366546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366546 Ave neighs/atom = 91.6365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740114217117, Press = 0.619806359000142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11093.566 -11093.566 -11243.436 -11243.436 289.93348 289.93348 69669.943 69669.943 -922.66636 -922.66636 43000 -11088.503 -11088.503 -11239.896 -11239.896 292.87954 292.87954 69558.675 69558.675 981.05947 981.05947 Loop time of 19.34 on 1 procs for 1000 steps with 4000 atoms Performance: 4.467 ns/day, 5.372 hours/ns, 51.706 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.779 | 18.779 | 18.779 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17668 | 0.17668 | 0.17668 | 0.0 | 0.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3448 | 0.3448 | 0.3448 | 0.0 | 1.78 Other | | 0.03973 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364520 ave 364520 max 364520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364520 Ave neighs/atom = 91.13 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.752054019495, Press = 1.53361105966267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11088.503 -11088.503 -11239.896 -11239.896 292.87954 292.87954 69558.675 69558.675 981.05947 981.05947 44000 -11092.79 -11092.79 -11244.962 -11244.962 294.38703 294.38703 69572.641 69572.641 341.19192 341.19192 Loop time of 19.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.395 ns/day, 5.461 hours/ns, 50.868 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.121 | 19.121 | 19.121 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076798 | 0.076798 | 0.076798 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40142 | 0.40142 | 0.40142 | 0.0 | 2.04 Other | | 0.05993 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366610 ave 366610 max 366610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366610 Ave neighs/atom = 91.6525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794667302958, Press = 0.490960274418076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11092.79 -11092.79 -11244.962 -11244.962 294.38703 294.38703 69572.641 69572.641 341.19192 341.19192 45000 -11087.891 -11087.891 -11243.323 -11243.323 300.69268 300.69268 69650.671 69650.671 -619.0185 -619.0185 Loop time of 19.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.681 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077222 | 0.077222 | 0.077222 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38259 | 0.38259 | 0.38259 | 0.0 | 1.94 Other | | 0.06013 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365482 ave 365482 max 365482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365482 Ave neighs/atom = 91.3705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797173100654, Press = 0.359140194107332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11087.891 -11087.891 -11243.323 -11243.323 300.69268 300.69268 69650.671 69650.671 -619.0185 -619.0185 46000 -11091.009 -11091.009 -11240.072 -11240.072 288.37271 288.37271 69607.043 69607.043 209.89246 209.89246 Loop time of 20.1871 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.608 hours/ns, 49.536 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076934 | 0.076934 | 0.076934 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 2.24 Other | | 0.03971 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364614 ave 364614 max 364614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364614 Ave neighs/atom = 91.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788973817865, Press = 1.5541049133086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11091.009 -11091.009 -11240.072 -11240.072 288.37271 288.37271 69607.043 69607.043 209.89246 209.89246 47000 -11089.732 -11089.732 -11242.536 -11242.536 295.60964 295.60964 69598.155 69598.155 227.30408 227.30408 Loop time of 20.2694 on 1 procs for 1000 steps with 4000 atoms Performance: 4.263 ns/day, 5.630 hours/ns, 49.335 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43224 | 0.43224 | 0.43224 | 0.0 | 2.13 Other | | 0.06008 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365924 ave 365924 max 365924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365924 Ave neighs/atom = 91.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776905996742, Press = -0.0271107323877621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11089.732 -11089.732 -11242.536 -11242.536 295.60964 295.60964 69598.155 69598.155 227.30408 227.30408 48000 -11091.089 -11091.089 -11243.994 -11243.994 295.80538 295.80538 69601.486 69601.486 -23.929662 -23.929662 Loop time of 19.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.788 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4017 | 0.4017 | 0.4017 | 0.0 | 2.04 Other | | 0.06004 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364954 ave 364954 max 364954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364954 Ave neighs/atom = 91.2385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.778809335829, Press = 1.54062363236144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11091.089 -11091.089 -11243.994 -11243.994 295.80538 295.80538 69601.486 69601.486 -23.929662 -23.929662 49000 -11082.148 -11082.148 -11237.111 -11237.111 299.78601 299.78601 69624.075 69624.075 408.36567 408.36567 Loop time of 19.8204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.453 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05279 | 0.05279 | 0.05279 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.43267 | 0.43267 | 0.43267 | 0.0 | 2.18 Other | | 0.06006 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 91.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83527956169, Press = 0.532718843310042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11082.148 -11082.148 -11237.111 -11237.111 299.78601 299.78601 69624.075 69624.075 408.36567 408.36567 50000 -11094.797 -11094.797 -11244.897 -11244.897 290.3787 290.3787 69610.307 69610.307 -244.32767 -244.32767 Loop time of 19.4283 on 1 procs for 1000 steps with 4000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.471 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12707 | 0.12707 | 0.12707 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42332 | 0.42332 | 0.42332 | 0.0 | 2.18 Other | | 0.04 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366072 ave 366072 max 366072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366072 Ave neighs/atom = 91.518 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855661356484, Press = 0.835631564419593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11094.797 -11094.797 -11244.897 -11244.897 290.3787 290.3787 69610.307 69610.307 -244.32767 -244.32767 51000 -11091.566 -11091.566 -11241.818 -11241.818 290.67296 290.67296 69595.45 69595.45 223.00098 223.00098 Loop time of 20.9432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.125 ns/day, 5.818 hours/ns, 47.748 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.351 | 20.351 | 20.351 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077021 | 0.077021 | 0.077021 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47495 | 0.47495 | 0.47495 | 0.0 | 2.27 Other | | 0.04033 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364756 ave 364756 max 364756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364756 Ave neighs/atom = 91.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862266691726, Press = 0.657469407087927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11091.566 -11091.566 -11241.818 -11241.818 290.67296 290.67296 69595.45 69595.45 223.00098 223.00098 52000 -11089.912 -11089.912 -11242.654 -11242.654 295.49075 295.49075 69537.34 69537.34 1067.9622 1067.9622 Loop time of 20.2229 on 1 procs for 1000 steps with 4000 atoms Performance: 4.272 ns/day, 5.617 hours/ns, 49.449 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.682 | 19.682 | 19.682 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40298 | 0.40298 | 0.40298 | 0.0 | 1.99 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365632 ave 365632 max 365632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365632 Ave neighs/atom = 91.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873441865185, Press = 1.09663341787501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11089.912 -11089.912 -11242.654 -11242.654 295.49075 295.49075 69537.34 69537.34 1067.9622 1067.9622 53000 -11092.78 -11092.78 -11244.841 -11244.841 294.17179 294.17179 69618.121 69618.121 -316.41464 -316.41464 Loop time of 19.8755 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.313 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.338 | 19.338 | 19.338 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096766 | 0.096766 | 0.096766 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40042 | 0.40042 | 0.40042 | 0.0 | 2.01 Other | | 0.03982 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365962 ave 365962 max 365962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365962 Ave neighs/atom = 91.4905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88169313597, Press = 0.377707394763412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11092.78 -11092.78 -11244.841 -11244.841 294.17179 294.17179 69618.121 69618.121 -316.41464 -316.41464 54000 -11090.005 -11090.005 -11241.424 -11241.424 292.93003 292.93003 69624.37 69624.37 -103.88181 -103.88181 Loop time of 19.4695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.362 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036646 | 0.036646 | 0.036646 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36103 | 0.36103 | 0.36103 | 0.0 | 1.85 Other | | 0.0399 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364668 ave 364668 max 364668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364668 Ave neighs/atom = 91.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895358641051, Press = 1.48547952415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11090.005 -11090.005 -11241.424 -11241.424 292.93003 292.93003 69624.37 69624.37 -103.88181 -103.88181 55000 -11093.86 -11093.86 -11245.115 -11245.115 292.61318 292.61318 69536.443 69536.443 816.80333 816.80333 Loop time of 19.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.101 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056765 | 0.056765 | 0.056765 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 2.01 Other | | 0.1201 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365636 ave 365636 max 365636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365636 Ave neighs/atom = 91.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9004608632, Press = 0.18206708053968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11093.86 -11093.86 -11245.115 -11245.115 292.61318 292.61318 69536.443 69536.443 816.80333 816.80333 56000 -11085.183 -11085.183 -11241.585 -11241.585 302.57117 302.57117 69693.75 69693.75 -998.18912 -998.18912 Loop time of 19.4744 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.410 hours/ns, 51.350 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.866 | 18.866 | 18.866 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41118 | 0.41118 | 0.41118 | 0.0 | 2.11 Other | | 0.07993 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366108 ave 366108 max 366108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366108 Ave neighs/atom = 91.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915190021261, Press = 0.911319808539181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11085.183 -11085.183 -11241.585 -11241.585 302.57117 302.57117 69693.75 69693.75 -998.18912 -998.18912 57000 -11093.242 -11093.242 -11244.129 -11244.129 291.90011 291.90011 69582.887 69582.887 231.96981 231.96981 Loop time of 19.5673 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.106 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091545 | 0.091545 | 0.091545 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 1.58 Other | | 0.0397 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364338 ave 364338 max 364338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364338 Ave neighs/atom = 91.0845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938156629791, Press = 0.793838784800068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11093.242 -11093.242 -11244.129 -11244.129 291.90011 291.90011 69582.887 69582.887 231.96981 231.96981 58000 -11089.976 -11089.976 -11244.742 -11244.742 299.40572 299.40572 69683.573 69683.573 -1201.1881 -1201.1881 Loop time of 19.8968 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.259 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.339 | 19.339 | 19.339 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086471 | 0.086471 | 0.086471 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45171 | 0.45171 | 0.45171 | 0.0 | 2.27 Other | | 0.0197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365888 ave 365888 max 365888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365888 Ave neighs/atom = 91.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.922068988214, Press = 0.278071964988717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11089.976 -11089.976 -11244.742 -11244.742 299.40572 299.40572 69683.573 69683.573 -1201.1881 -1201.1881 59000 -11095.695 -11095.695 -11245.852 -11245.852 290.48878 290.48878 69592.272 69592.272 -55.858957 -55.858957 Loop time of 19.9502 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.125 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087134 | 0.087134 | 0.087134 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34112 | 0.34112 | 0.34112 | 0.0 | 1.71 Other | | 0.03977 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364374 ave 364374 max 364374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364374 Ave neighs/atom = 91.0935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916555660808, Press = 0.740983926577792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11095.695 -11095.695 -11245.852 -11245.852 290.48878 290.48878 69592.272 69592.272 -55.858957 -55.858957 60000 -11089.532 -11089.532 -11242.687 -11242.687 296.28913 296.28913 69523.857 69523.857 1279.609 1279.609 Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.59 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 2.05 Other | | 0.05979 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365002 ave 365002 max 365002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365002 Ave neighs/atom = 91.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913046464108, Press = 0.870721745121379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11089.532 -11089.532 -11242.687 -11242.687 296.28913 296.28913 69523.857 69523.857 1279.609 1279.609 61000 -11095.835 -11095.835 -11244.682 -11244.682 287.95374 287.95374 69643.258 69643.258 -741.9667 -741.9667 Loop time of 19.7325 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.678 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097022 | 0.097022 | 0.097022 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42622 | 0.42622 | 0.42622 | 0.0 | 2.16 Other | | 0.04008 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366284 ave 366284 max 366284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366284 Ave neighs/atom = 91.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935059690186, Press = 0.0244922133829796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11095.835 -11095.835 -11244.682 -11244.682 287.95374 287.95374 69643.258 69643.258 -741.9667 -741.9667 62000 -11089.801 -11089.801 -11240.623 -11240.623 291.7752 291.7752 69691.963 69691.963 -1001.7333 -1001.7333 Loop time of 19.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.769 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057593 | 0.057593 | 0.057593 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48673 | 0.48673 | 0.48673 | 0.0 | 2.52 Other | | 0.03995 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364328 ave 364328 max 364328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364328 Ave neighs/atom = 91.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908553384868, Press = 1.12314514507604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11089.801 -11089.801 -11240.623 -11240.623 291.7752 291.7752 69691.963 69691.963 -1001.7333 -1001.7333 63000 -11095.812 -11095.812 -11247.065 -11247.065 292.6094 292.6094 69478.188 69478.188 1454.6086 1454.6086 Loop time of 19.272 on 1 procs for 1000 steps with 4000 atoms Performance: 4.483 ns/day, 5.353 hours/ns, 51.889 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17791 | 0.17791 | 0.17791 | 0.0 | 0.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50116 | 0.50116 | 0.50116 | 0.0 | 2.60 Other | | 0.03987 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365116 ave 365116 max 365116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365116 Ave neighs/atom = 91.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902533214227, Press = 0.524615625327428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11095.812 -11095.812 -11247.065 -11247.065 292.6094 292.6094 69478.188 69478.188 1454.6086 1454.6086 64000 -11089.299 -11089.299 -11239.674 -11239.674 290.91029 290.91029 69641.115 69641.115 -195.7859 -195.7859 Loop time of 19.8215 on 1 procs for 1000 steps with 4000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.450 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.283 | 19.283 | 19.283 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11695 | 0.11695 | 0.11695 | 0.0 | 0.59 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.361 | 0.361 | 0.361 | 0.0 | 1.82 Other | | 0.06011 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365994 ave 365994 max 365994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365994 Ave neighs/atom = 91.4985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893223556281, Press = 1.0933664985295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11089.299 -11089.299 -11239.674 -11239.674 290.91029 290.91029 69641.115 69641.115 -195.7859 -195.7859 65000 -11090.565 -11090.565 -11245.281 -11245.281 299.30835 299.30835 69532.835 69532.835 905.20584 905.20584 Loop time of 19.1892 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.113 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077038 | 0.077038 | 0.077038 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51137 | 0.51137 | 0.51137 | 0.0 | 2.66 Other | | 0.03992 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365324 ave 365324 max 365324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365324 Ave neighs/atom = 91.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903047326536, Press = 0.472932258142268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11090.565 -11090.565 -11245.281 -11245.281 299.30835 299.30835 69532.835 69532.835 905.20584 905.20584 66000 -11091.146 -11091.146 -11241.464 -11241.464 290.80066 290.80066 69659.607 69659.607 -654.34984 -654.34984 Loop time of 20.445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.226 ns/day, 5.679 hours/ns, 48.912 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.947 | 19.947 | 19.947 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13689 | 0.13689 | 0.13689 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30109 | 0.30109 | 0.30109 | 0.0 | 1.47 Other | | 0.05978 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365412 ave 365412 max 365412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365412 Ave neighs/atom = 91.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942259617906, Press = 0.30494936374332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11091.146 -11091.146 -11241.464 -11241.464 290.80066 290.80066 69659.607 69659.607 -654.34984 -654.34984 67000 -11084.474 -11084.474 -11239.673 -11239.673 300.24304 300.24304 69542.067 69542.067 1296.1849 1296.1849 Loop time of 19.6743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.392 ns/day, 5.465 hours/ns, 50.828 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.037 | 19.037 | 19.037 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 2.13 Other | | 0.1002 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365276 ave 365276 max 365276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365276 Ave neighs/atom = 91.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953426937823, Press = 0.527470581779236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11084.474 -11084.474 -11239.673 -11239.673 300.24304 300.24304 69542.067 69542.067 1296.1849 1296.1849 68000 -11091.932 -11091.932 -11239.765 -11239.765 285.99294 285.99294 69663.943 69663.943 -544.34469 -544.34469 Loop time of 19.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.678 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.865 | 18.865 | 18.865 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32841 | 0.32841 | 0.32841 | 0.0 | 1.70 Other | | 0.03993 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 366756 ave 366756 max 366756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366756 Ave neighs/atom = 91.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 69608.120904077 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0