# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00104094 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -290.79254 -290.79254 -431.98687 -431.98687 273.15 273.15 180705.1 180705.1 834.57604 834.57604 1000 -140.79958 -140.79958 -273.11454 -273.11454 255.97226 255.97226 239566.78 239566.78 1059.9873 1059.9873 Loop time of 23.0456 on 1 procs for 1000 steps with 4000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.392 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 96.64 Neigh | 0.38064 | 0.38064 | 0.38064 | 0.0 | 1.65 Comm | 0.087712 | 0.087712 | 0.087712 | 0.0 | 0.38 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.27804 | 0.27804 | 0.27804 | 0.0 | 1.21 Other | | 0.02721 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6443 ave 6443 max 6443 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: 481774 ave 481774 max 481774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 481774 Ave neighs/atom = 120.444 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -140.79958 -140.79958 -273.11454 -273.11454 255.97226 255.97226 239566.78 239566.78 1059.9873 1059.9873 2000 -65.63729 -65.63729 -206.89093 -206.89093 273.26475 273.26475 307147.99 307147.99 508.34434 508.34434 Loop time of 15.7075 on 1 procs for 1000 steps with 4000 atoms Performance: 5.501 ns/day, 4.363 hours/ns, 63.664 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 95.03 Neigh | 0.41801 | 0.41801 | 0.41801 | 0.0 | 2.66 Comm | 0.078429 | 0.078429 | 0.078429 | 0.0 | 0.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25731 | 0.25731 | 0.25731 | 0.0 | 1.64 Other | | 0.02758 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5954 ave 5954 max 5954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365460 ave 365460 max 365460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365460 Ave neighs/atom = 91.365 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -65.63729 -65.63729 -206.89093 -206.89093 273.26475 273.26475 307147.99 307147.99 508.34434 508.34434 3000 -29.811935 -29.811935 -172.00674 -172.00674 275.08549 275.08549 367282.06 367282.06 302.42984 302.42984 Loop time of 14.2717 on 1 procs for 1000 steps with 4000 atoms Performance: 6.054 ns/day, 3.964 hours/ns, 70.069 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.455 | 13.455 | 13.455 | 0.0 | 94.28 Neigh | 0.3226 | 0.3226 | 0.3226 | 0.0 | 2.26 Comm | 0.072718 | 0.072718 | 0.072718 | 0.0 | 0.51 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.37131 | 0.37131 | 0.37131 | 0.0 | 2.60 Other | | 0.0502 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307542 ave 307542 max 307542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307542 Ave neighs/atom = 76.8855 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29.811935 -29.811935 -172.00674 -172.00674 275.08549 275.08549 367282.06 367282.06 302.42984 302.42984 4000 -5.8786783 -5.8786783 -147.94878 -147.94878 274.84425 274.84425 425876.45 425876.45 234.89598 234.89598 Loop time of 10.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 8.207 ns/day, 2.924 hours/ns, 94.983 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9523 | 9.9523 | 9.9523 | 0.0 | 94.53 Neigh | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.78 Comm | 0.057343 | 0.057343 | 0.057343 | 0.0 | 0.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3043 | 0.3043 | 0.3043 | 0.0 | 2.89 Other | | 0.02642 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5227 ave 5227 max 5227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265256 ave 265256 max 265256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265256 Ave neighs/atom = 66.314 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -5.8786783 -5.8786783 -147.94878 -147.94878 274.84425 274.84425 425876.45 425876.45 234.89598 234.89598 5000 13.916388 13.916388 -128.62339 -128.62339 275.75286 275.75286 492727.36 492727.36 204.07856 204.07856 Loop time of 16.6117 on 1 procs for 1000 steps with 4000 atoms Performance: 5.201 ns/day, 4.614 hours/ns, 60.198 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 94.22 Neigh | 0.39405 | 0.39405 | 0.39405 | 0.0 | 2.37 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.61 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42678 | 0.42678 | 0.42678 | 0.0 | 2.57 Other | | 0.03851 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4914 ave 4914 max 4914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230490 ave 230490 max 230490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230490 Ave neighs/atom = 57.6225 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.4524189869, Press = 204.997282757353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 13.916388 13.916388 -128.62339 -128.62339 275.75286 275.75286 492727.36 492727.36 204.07856 204.07856 6000 27.435314 27.435314 -113.838 -113.838 273.3028 273.3028 565708.64 565708.64 152.51631 152.51631 Loop time of 8.71317 on 1 procs for 1000 steps with 4000 atoms Performance: 9.916 ns/day, 2.420 hours/ns, 114.769 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1301 | 8.1301 | 8.1301 | 0.0 | 93.31 Neigh | 0.18381 | 0.18381 | 0.18381 | 0.0 | 2.11 Comm | 0.05323 | 0.05323 | 0.05323 | 0.0 | 0.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.30699 | 0.30699 | 0.30699 | 0.0 | 3.52 Other | | 0.03896 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4636 ave 4636 max 4636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 201696 ave 201696 max 201696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 201696 Ave neighs/atom = 50.424 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.604790584234, Press = 177.434736494721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 27.435314 27.435314 -113.838 -113.838 273.3028 273.3028 565708.64 565708.64 152.51631 152.51631 7000 39.071714 39.071714 -99.387423 -99.387423 267.85859 267.85859 651710.12 651710.12 138.69941 138.69941 Loop time of 7.68833 on 1 procs for 1000 steps with 4000 atoms Performance: 11.238 ns/day, 2.136 hours/ns, 130.067 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1484 | 7.1484 | 7.1484 | 0.0 | 92.98 Neigh | 0.13871 | 0.13871 | 0.13871 | 0.0 | 1.80 Comm | 0.048763 | 0.048763 | 0.048763 | 0.0 | 0.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30109 | 0.30109 | 0.30109 | 0.0 | 3.92 Other | | 0.05134 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 175506 ave 175506 max 175506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 175506 Ave neighs/atom = 43.8765 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.16894725475, Press = 168.23848669676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 39.071714 39.071714 -99.387423 -99.387423 267.85859 267.85859 651710.12 651710.12 138.69941 138.69941 8000 52.820045 52.820045 -87.896352 -87.896352 272.22541 272.22541 746814.44 746814.44 135.65455 135.65455 Loop time of 7.19189 on 1 procs for 1000 steps with 4000 atoms Performance: 12.014 ns/day, 1.998 hours/ns, 139.046 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6236 | 6.6236 | 6.6236 | 0.0 | 92.10 Neigh | 0.1496 | 0.1496 | 0.1496 | 0.0 | 2.08 Comm | 0.046056 | 0.046056 | 0.046056 | 0.0 | 0.64 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33289 | 0.33289 | 0.33289 | 0.0 | 4.63 Other | | 0.03974 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4184 ave 4184 max 4184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153624 ave 153624 max 153624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153624 Ave neighs/atom = 38.406 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.074508088345, Press = 156.48117628288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 52.820045 52.820045 -87.896352 -87.896352 272.22541 272.22541 746814.44 746814.44 135.65455 135.65455 9000 63.890192 63.890192 -78.561954 -78.561954 275.58334 275.58334 863323.84 863323.84 117.05324 117.05324 Loop time of 6.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 13.170 ns/day, 1.822 hours/ns, 152.432 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9765 | 5.9765 | 5.9765 | 0.0 | 91.10 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 2.91 Comm | 0.058602 | 0.058602 | 0.058602 | 0.0 | 0.89 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30935 | 0.30935 | 0.30935 | 0.0 | 4.72 Other | | 0.0246 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3947 ave 3947 max 3947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 33.702 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160759630215, Press = 149.217899659873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 63.890192 63.890192 -78.561954 -78.561954 275.58334 275.58334 863323.84 863323.84 117.05324 117.05324 10000 73.211827 73.211827 -68.715651 -68.715651 274.56833 274.56833 1001442.9 1001442.9 111.607 111.607 Loop time of 6.04695 on 1 procs for 1000 steps with 4000 atoms Performance: 14.288 ns/day, 1.680 hours/ns, 165.373 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.429 | 5.429 | 5.429 | 0.0 | 89.78 Neigh | 0.17786 | 0.17786 | 0.17786 | 0.0 | 2.94 Comm | 0.05692 | 0.05692 | 0.05692 | 0.0 | 0.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.34585 | 0.34585 | 0.34585 | 0.0 | 5.72 Other | | 0.03726 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3684 ave 3684 max 3684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116470 ave 116470 max 116470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116470 Ave neighs/atom = 29.1175 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.149095443892, Press = 142.567991759343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 73.211827 73.211827 -68.715651 -68.715651 274.56833 274.56833 1001442.9 1001442.9 111.607 111.607 11000 81.433691 81.433691 -60.527599 -60.527599 274.63374 274.63374 1164002.3 1164002.3 92.406993 92.406993 Loop time of 7.77493 on 1 procs for 1000 steps with 4000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.618 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8542 | 6.8542 | 6.8542 | 0.0 | 88.16 Neigh | 0.24501 | 0.24501 | 0.24501 | 0.0 | 3.15 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 1.45 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.52136 | 0.52136 | 0.52136 | 0.0 | 6.71 Other | | 0.04192 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101122 ave 101122 max 101122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101122 Ave neighs/atom = 25.2805 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.221764102389, Press = 135.965840837282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 81.433691 81.433691 -60.527599 -60.527599 274.63374 274.63374 1164002.3 1164002.3 92.406993 92.406993 12000 89.325584 89.325584 -51.295543 -51.295543 272.04111 272.04111 1360171.3 1360171.3 84.768523 84.768523 Loop time of 11.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.327 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7284 | 9.7284 | 9.7284 | 0.0 | 87.87 Neigh | 0.45277 | 0.45277 | 0.45277 | 0.0 | 4.09 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 1.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.71506 | 0.71506 | 0.71506 | 0.0 | 6.46 Other | | 0.06201 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3266 ave 3266 max 3266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87620 ave 87620 max 87620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87620 Ave neighs/atom = 21.905 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.33072911454, Press = 130.100081007022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 89.325584 89.325584 -51.295543 -51.295543 272.04111 272.04111 1360171.3 1360171.3 84.768523 84.768523 13000 96.087276 96.087276 -45.80157 -45.80157 274.49359 274.49359 1584657 1584657 72.394379 72.394379 Loop time of 4.93459 on 1 procs for 1000 steps with 4000 atoms Performance: 17.509 ns/day, 1.371 hours/ns, 202.651 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3196 | 4.3196 | 4.3196 | 0.0 | 87.54 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 3.82 Comm | 0.03692 | 0.03692 | 0.03692 | 0.0 | 0.75 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.36603 | 0.36603 | 0.36603 | 0.0 | 7.42 Other | | 0.02344 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3060 ave 3060 max 3060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76070 ave 76070 max 76070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76070 Ave neighs/atom = 19.0175 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.257585449664, Press = 123.778852568036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.91 | 5.91 | 5.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 96.087276 96.087276 -45.80157 -45.80157 274.49359 274.49359 1584657 1584657 72.394379 72.394379 14000 102.46897 102.46897 -39.437821 -39.437821 274.52831 274.52831 1854093 1854093 66.047625 66.047625 Loop time of 3.53109 on 1 procs for 1000 steps with 4000 atoms Performance: 24.468 ns/day, 0.981 hours/ns, 283.199 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0366 | 3.0366 | 3.0366 | 0.0 | 86.00 Neigh | 0.13811 | 0.13811 | 0.13811 | 0.0 | 3.91 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 1.04 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.29511 | 0.29511 | 0.29511 | 0.0 | 8.36 Other | | 0.02436 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2915 ave 2915 max 2915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65832 ave 65832 max 65832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65832 Ave neighs/atom = 16.458 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.266125137019, Press = 118.019029603681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 102.46897 102.46897 -39.437821 -39.437821 274.52831 274.52831 1854093 1854093 66.047625 66.047625 15000 107.08027 107.08027 -33.885246 -33.885246 272.70735 272.70735 2170238 2170238 59.054332 59.054332 Loop time of 3.52203 on 1 procs for 1000 steps with 4000 atoms Performance: 24.531 ns/day, 0.978 hours/ns, 283.927 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9406 | 2.9406 | 2.9406 | 0.0 | 83.49 Neigh | 0.15862 | 0.15862 | 0.15862 | 0.0 | 4.50 Comm | 0.04673 | 0.04673 | 0.04673 | 0.0 | 1.33 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.35183 | 0.35183 | 0.35183 | 0.0 | 9.99 Other | | 0.02416 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55900 ave 55900 max 55900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55900 Ave neighs/atom = 13.975 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.205259829748, Press = 112.4500081513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.925 | 5.925 | 5.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 107.08027 107.08027 -33.885246 -33.885246 272.70735 272.70735 2170238 2170238 59.054332 59.054332 16000 110.95867 110.95867 -28.994466 -28.994466 270.74884 270.74884 2543187.6 2543187.6 51.712866 51.712866 Loop time of 3.08362 on 1 procs for 1000 steps with 4000 atoms Performance: 28.019 ns/day, 0.857 hours/ns, 324.294 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5757 | 2.5757 | 2.5757 | 0.0 | 83.53 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 3.80 Comm | 0.03165 | 0.03165 | 0.03165 | 0.0 | 1.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30878 | 0.30878 | 0.30878 | 0.0 | 10.01 Other | | 0.05039 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2538 ave 2538 max 2538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48078 ave 48078 max 48078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48078 Ave neighs/atom = 12.0195 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.210614878565, Press = 107.186344214312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.934 | 5.934 | 5.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 110.95867 110.95867 -28.994466 -28.994466 270.74884 270.74884 2543187.6 2543187.6 51.712866 51.712866 17000 115.30863 115.30863 -25.580387 -25.580387 272.55937 272.55937 2988440.6 2988440.6 43.149704 43.149704 Loop time of 2.70234 on 1 procs for 1000 steps with 4000 atoms Performance: 31.972 ns/day, 0.751 hours/ns, 370.049 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2074 | 2.2074 | 2.2074 | 0.0 | 81.68 Neigh | 0.10589 | 0.10589 | 0.10589 | 0.0 | 3.92 Comm | 0.030698 | 0.030698 | 0.030698 | 0.0 | 1.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.32226 | 0.32226 | 0.32226 | 0.0 | 11.93 Other | | 0.03605 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2375 ave 2375 max 2375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40788 ave 40788 max 40788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40788 Ave neighs/atom = 10.197 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.190185125174, Press = 102.257539941906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.953 | 5.953 | 5.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 115.30863 115.30863 -25.580387 -25.580387 272.55937 272.55937 2988440.6 2988440.6 43.149704 43.149704 18000 118.34454 118.34454 -22.076636 -22.076636 271.65429 271.65429 3508270.3 3508270.3 36.781619 36.781619 Loop time of 2.43786 on 1 procs for 1000 steps with 4000 atoms Performance: 35.441 ns/day, 0.677 hours/ns, 410.196 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9922 | 1.9922 | 1.9922 | 0.0 | 81.72 Neigh | 0.088688 | 0.088688 | 0.088688 | 0.0 | 3.64 Comm | 0.032986 | 0.032986 | 0.032986 | 0.0 | 1.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30113 | 0.30113 | 0.30113 | 0.0 | 12.35 Other | | 0.0228 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2250 ave 2250 max 2250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34644 ave 34644 max 34644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34644 Ave neighs/atom = 8.661 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.213087513905, Press = 97.5443832223709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 118.34454 118.34454 -22.076636 -22.076636 271.65429 271.65429 3508270.3 3508270.3 36.781619 36.781619 19000 122.03803 122.03803 -19.180078 -19.180078 273.19601 273.19601 4130834.8 4130834.8 32.413709 32.413709 Loop time of 2.33764 on 1 procs for 1000 steps with 4000 atoms Performance: 36.960 ns/day, 0.649 hours/ns, 427.782 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8735 | 1.8735 | 1.8735 | 0.0 | 80.14 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 4.31 Comm | 0.0275 | 0.0275 | 0.0275 | 0.0 | 1.18 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.30146 | 0.30146 | 0.30146 | 0.0 | 12.90 Other | | 0.03427 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2072 ave 2072 max 2072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29430 ave 29430 max 29430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29430 Ave neighs/atom = 7.3575 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.245985577731, Press = 93.1689989144589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 122.03803 122.03803 -19.180078 -19.180078 273.19601 273.19601 4130834.8 4130834.8 32.413709 32.413709 20000 126.28067 126.28067 -15.555242 -15.555242 274.39119 274.39119 4862988.5 4862988.5 29.070594 29.070594 Loop time of 2.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 35.186 ns/day, 0.682 hours/ns, 407.248 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8892 | 1.8892 | 1.8892 | 0.0 | 76.94 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 4.76 Comm | 0.056903 | 0.056903 | 0.056903 | 0.0 | 2.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33006 | 0.33006 | 0.33006 | 0.0 | 13.44 Other | | 0.06248 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1949 ave 1949 max 1949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24944 ave 24944 max 24944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24944 Ave neighs/atom = 6.236 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.214732171125, Press = 89.0313257961556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6 | 6 | 6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 126.28067 126.28067 -15.555242 -15.555242 274.39119 274.39119 4862988.5 4862988.5 29.070594 29.070594 21000 126.9128 126.9128 -13.68443 -13.68443 271.99487 271.99487 5724113.4 5724113.4 24.579303 24.579303 Loop time of 1.75224 on 1 procs for 1000 steps with 4000 atoms Performance: 49.308 ns/day, 0.487 hours/ns, 570.697 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 76.29 Neigh | 0.087723 | 0.087723 | 0.087723 | 0.0 | 5.01 Comm | 0.047193 | 0.047193 | 0.047193 | 0.0 | 2.69 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.25946 | 0.25946 | 0.25946 | 0.0 | 14.81 Other | | 0.02094 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1822 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21320 ave 21320 max 21320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21320 Ave neighs/atom = 5.33 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.174456154428, Press = 85.1260847404918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 126.9128 126.9128 -13.68443 -13.68443 271.99487 271.99487 5724113.4 5724113.4 24.579303 24.579303 22000 128.15229 128.15229 -11.940984 -11.940984 271.01994 271.01994 6742247 6742247 20.697253 20.697253 Loop time of 1.60419 on 1 procs for 1000 steps with 4000 atoms Performance: 53.859 ns/day, 0.446 hours/ns, 623.369 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 73.62 Neigh | 0.073725 | 0.073725 | 0.073725 | 0.0 | 4.60 Comm | 0.023823 | 0.023823 | 0.023823 | 0.0 | 1.49 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30465 | 0.30465 | 0.30465 | 0.0 | 18.99 Other | | 0.02089 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1718 ave 1718 max 1718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18268 ave 18268 max 18268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18268 Ave neighs/atom = 4.567 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.101959790269, Press = 81.4689840724898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.043 | 6.043 | 6.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.15229 128.15229 -11.940984 -11.940984 271.01994 271.01994 6742247 6742247 20.697253 20.697253 23000 130.69332 130.69332 -10.100449 -10.100449 272.3751 272.3751 7942912.9 7942912.9 18.295717 18.295717 Loop time of 1.55728 on 1 procs for 1000 steps with 4000 atoms Performance: 55.481 ns/day, 0.433 hours/ns, 642.144 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1673 | 1.1673 | 1.1673 | 0.0 | 74.95 Neigh | 0.078371 | 0.078371 | 0.078371 | 0.0 | 5.03 Comm | 0.023018 | 0.023018 | 0.023018 | 0.0 | 1.48 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.26765 | 0.26765 | 0.26765 | 0.0 | 17.19 Other | | 0.02089 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1614 ave 1614 max 1614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15690 ave 15690 max 15690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15690 Ave neighs/atom = 3.9225 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.09455024135, Press = 78.0369039575112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.076 | 6.076 | 6.076 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 130.69332 130.69332 -10.100449 -10.100449 272.3751 272.3751 7942912.9 7942912.9 18.295717 18.295717 24000 131.01502 131.01502 -8.9934671 -8.9934671 270.85591 270.85591 9354081.2 9354081.2 15.311244 15.311244 Loop time of 1.35401 on 1 procs for 1000 steps with 4000 atoms Performance: 63.810 ns/day, 0.376 hours/ns, 738.545 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96696 | 0.96696 | 0.96696 | 0.0 | 71.41 Neigh | 0.079063 | 0.079063 | 0.079063 | 0.0 | 5.84 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 1.63 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25169 | 0.25169 | 0.25169 | 0.0 | 18.59 Other | | 0.03419 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1535 ave 1535 max 1535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13380 ave 13380 max 13380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13380 Ave neighs/atom = 3.345 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106211121625, Press = 74.8133180856154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.01502 131.01502 -8.9934671 -8.9934671 270.85591 270.85591 9354081.2 9354081.2 15.311244 15.311244 25000 133.00931 133.00931 -7.8854536 -7.8854536 272.57047 272.57047 11030132 11030132 13.143439 13.143439 Loop time of 1.33169 on 1 procs for 1000 steps with 4000 atoms Performance: 64.880 ns/day, 0.370 hours/ns, 750.923 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.928 | 0.928 | 0.928 | 0.0 | 69.69 Neigh | 0.079927 | 0.079927 | 0.079927 | 0.0 | 6.00 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 2.62 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.26817 | 0.26817 | 0.26817 | 0.0 | 20.14 Other | | 0.02069 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11454 ave 11454 max 11454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11454 Ave neighs/atom = 2.8635 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114346421896, Press = 71.8005661574213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.153 | 6.153 | 6.153 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 133.00931 133.00931 -7.8854536 -7.8854536 272.57047 272.57047 11030132 11030132 13.143439 13.143439 26000 133.23074 133.23074 -7.1013824 -7.1013824 271.482 271.482 12993970 12993970 11.027283 11.027283 Loop time of 1.57459 on 1 procs for 1000 steps with 4000 atoms Performance: 54.871 ns/day, 0.437 hours/ns, 635.085 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 68.42 Neigh | 0.064265 | 0.064265 | 0.064265 | 0.0 | 4.08 Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 2.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36615 | 0.36615 | 0.36615 | 0.0 | 23.25 Other | | 0.03336 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9796 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9796 Ave neighs/atom = 2.449 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090526922495, Press = 68.9693146558113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.198 | 6.198 | 6.198 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 133.23074 133.23074 -7.1013824 -7.1013824 271.482 271.482 12993970 12993970 11.027283 11.027283 27000 135.06808 135.06808 -5.8000206 -5.8000206 272.51889 272.51889 15304903 15304903 9.60887 9.60887 Loop time of 1.09874 on 1 procs for 1000 steps with 4000 atoms Performance: 78.635 ns/day, 0.305 hours/ns, 910.133 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73761 | 0.73761 | 0.73761 | 0.0 | 67.13 Neigh | 0.067687 | 0.067687 | 0.067687 | 0.0 | 6.16 Comm | 0.020243 | 0.020243 | 0.020243 | 0.0 | 1.84 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.25321 | 0.25321 | 0.25321 | 0.0 | 23.05 Other | | 0.01991 | | | 1.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1291 ave 1291 max 1291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8354 ave 8354 max 8354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8354 Ave neighs/atom = 2.0885 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037067346074, Press = 66.3140379787268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 135.06808 135.06808 -5.8000206 -5.8000206 272.51889 272.51889 15304903 15304903 9.60887 9.60887 28000 133.56905 133.56905 -5.0437374 -5.0437374 268.15583 268.15583 18035327 18035327 7.9419474 7.9419474 Loop time of 1.16966 on 1 procs for 1000 steps with 4000 atoms Performance: 73.868 ns/day, 0.325 hours/ns, 854.952 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74264 | 0.74264 | 0.74264 | 0.0 | 63.49 Neigh | 0.07915 | 0.07915 | 0.07915 | 0.0 | 6.77 Comm | 0.019859 | 0.019859 | 0.019859 | 0.0 | 1.70 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30754 | 0.30754 | 0.30754 | 0.0 | 26.29 Other | | 0.02042 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7104 ave 7104 max 7104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7104 Ave neighs/atom = 1.776 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035642575679, Press = 63.8248038341776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 133.56905 133.56905 -5.0437374 -5.0437374 268.15583 268.15583 18035327 18035327 7.9419474 7.9419474 29000 136.63285 136.63285 -4.1245917 -4.1245917 272.30482 272.30482 21236888 21236888 6.8692189 6.8692189 Loop time of 1.12145 on 1 procs for 1000 steps with 4000 atoms Performance: 77.043 ns/day, 0.312 hours/ns, 891.699 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6911 | 0.6911 | 0.6911 | 0.0 | 61.63 Neigh | 0.095054 | 0.095054 | 0.095054 | 0.0 | 8.48 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 2.82 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28381 | 0.28381 | 0.28381 | 0.0 | 25.31 Other | | 0.01976 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1154 ave 1154 max 1154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5972 ave 5972 max 5972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5972 Ave neighs/atom = 1.493 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.004729502765, Press = 61.487228918145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 136.63285 136.63285 -4.1245917 -4.1245917 272.30482 272.30482 21236888 21236888 6.8692189 6.8692189 30000 138.56705 138.56705 -3.4501519 -3.4501519 274.74192 274.74192 25017997 25017997 5.9689233 5.9689233 Loop time of 1.07453 on 1 procs for 1000 steps with 4000 atoms Performance: 80.407 ns/day, 0.298 hours/ns, 930.642 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65017 | 0.65017 | 0.65017 | 0.0 | 60.51 Neigh | 0.066313 | 0.066313 | 0.066313 | 0.0 | 6.17 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 1.69 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31991 | 0.31991 | 0.31991 | 0.0 | 29.77 Other | | 0.01994 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4938 Ave neighs/atom = 1.2345 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.033562411847, Press = 59.2930671286762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.485 | 6.485 | 6.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.56705 138.56705 -3.4501519 -3.4501519 274.74192 274.74192 25017997 25017997 5.9689233 5.9689233 31000 139.4476 139.4476 -2.8722983 -2.8722983 275.32749 275.32749 29475317 29475317 5.061251 5.061251 Loop time of 1.07571 on 1 procs for 1000 steps with 4000 atoms Performance: 80.319 ns/day, 0.299 hours/ns, 929.621 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69041 | 0.69041 | 0.69041 | 0.0 | 64.18 Neigh | 0.069769 | 0.069769 | 0.069769 | 0.0 | 6.49 Comm | 0.01809 | 0.01809 | 0.01809 | 0.0 | 1.68 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2654 | 0.2654 | 0.2654 | 0.0 | 24.67 Other | | 0.032 | | | 2.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1006 ave 1006 max 1006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4150 Ave neighs/atom = 1.0375 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.038496880042, Press = 57.231247905291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.556 | 6.556 | 6.556 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 139.4476 139.4476 -2.8722983 -2.8722983 275.32749 275.32749 29475317 29475317 5.061251 5.061251 32000 139.94928 139.94928 -2.2590908 -2.2590908 275.11174 275.11174 34704644 34704644 4.3580436 4.3580436 Loop time of 1.08617 on 1 procs for 1000 steps with 4000 atoms Performance: 79.546 ns/day, 0.302 hours/ns, 920.668 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64698 | 0.64698 | 0.64698 | 0.0 | 59.57 Neigh | 0.096544 | 0.096544 | 0.096544 | 0.0 | 8.89 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.49 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30714 | 0.30714 | 0.30714 | 0.0 | 28.28 Other | | 0.01924 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 951 ave 951 max 951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3504 Ave neighs/atom = 0.876 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.039490319969, Press = 55.2908848850865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.674 | 6.674 | 6.674 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 139.94928 139.94928 -2.2590908 -2.2590908 275.11174 275.11174 34704644 34704644 4.3580436 4.3580436 33000 143.47311 143.47311 -1.9663614 -1.9663614 281.36252 281.36252 40852217 40852217 3.7867826 3.7867826 Loop time of 1.20615 on 1 procs for 1000 steps with 4000 atoms Performance: 71.633 ns/day, 0.335 hours/ns, 829.086 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66019 | 0.66019 | 0.66019 | 0.0 | 54.74 Neigh | 0.07452 | 0.07452 | 0.07452 | 0.0 | 6.18 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 1.32 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.43646 | 0.43646 | 0.43646 | 0.0 | 36.19 Other | | 0.01897 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2872 ave 2872 max 2872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2872 Ave neighs/atom = 0.718 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035950347109, Press = 53.4641383409561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.804 | 6.804 | 6.804 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 143.47311 143.47311 -1.9663614 -1.9663614 281.36252 281.36252 40852217 40852217 3.7867826 3.7867826 34000 140.02141 140.02141 -1.758897 -1.758897 274.28362 274.28362 48088910 48088910 3.1276432 3.1276432 Loop time of 1.00355 on 1 procs for 1000 steps with 4000 atoms Performance: 86.095 ns/day, 0.279 hours/ns, 996.466 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56444 | 0.56444 | 0.56444 | 0.0 | 56.24 Neigh | 0.089065 | 0.089065 | 0.089065 | 0.0 | 8.88 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 1.51 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.31661 | 0.31661 | 0.31661 | 0.0 | 31.55 Other | | 0.01827 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2502 ave 2502 max 2502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2502 Ave neighs/atom = 0.6255 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.065838057882, Press = 51.7428213236035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.997 | 6.997 | 6.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.02141 140.02141 -1.758897 -1.758897 274.28362 274.28362 48088910 48088910 3.1276432 3.1276432 35000 138.55246 138.55246 -1.4747886 -1.4747886 270.8922 270.8922 56543324 56543324 2.6354602 2.6354602 Loop time of 1.7386 on 1 procs for 1000 steps with 4000 atoms Performance: 49.695 ns/day, 0.483 hours/ns, 575.175 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 59.44 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 9.59 Comm | 0.032989 | 0.032989 | 0.032989 | 0.0 | 1.90 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.48658 | 0.48658 | 0.48658 | 0.0 | 27.99 Other | | 0.0188 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2178 ave 2178 max 2178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2178 Ave neighs/atom = 0.5445 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.042402782485, Press = 50.1186055669541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 138.55246 138.55246 -1.4747886 -1.4747886 270.8922 270.8922 56543324 56543324 2.6354602 2.6354602 36000 139.94884 139.94884 -1.3461846 -1.3461846 273.34481 273.34481 66478606 66478606 2.2343982 2.2343982 Loop time of 1.10074 on 1 procs for 1000 steps with 4000 atoms Performance: 78.493 ns/day, 0.306 hours/ns, 908.480 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57178 | 0.57178 | 0.57178 | 0.0 | 51.94 Neigh | 0.14267 | 0.14267 | 0.14267 | 0.0 | 12.96 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 1.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33994 | 0.33994 | 0.33994 | 0.0 | 30.88 Other | | 0.03147 | | | 2.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.03937591863, Press = 48.5853946315412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.396 | 7.396 | 7.396 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 139.94884 139.94884 -1.3461846 -1.3461846 273.34481 273.34481 66478606 66478606 2.2343982 2.2343982 37000 140.269 140.269 -1.1121609 -1.1121609 273.51145 273.51145 78155774 78155774 1.9168966 1.9168966 Loop time of 1.04886 on 1 procs for 1000 steps with 4000 atoms Performance: 82.375 ns/day, 0.291 hours/ns, 953.418 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51483 | 0.51483 | 0.51483 | 0.0 | 49.08 Neigh | 0.14459 | 0.14459 | 0.14459 | 0.0 | 13.79 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 1.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.35576 | 0.35576 | 0.35576 | 0.0 | 33.92 Other | | 0.01833 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 753 ave 753 max 753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1548 Ave neighs/atom = 0.387 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043910805708, Press = 47.1365836464322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.591 | 7.591 | 7.591 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.269 140.269 -1.1121609 -1.1121609 273.51145 273.51145 78155774 78155774 1.9168966 1.9168966 38000 140.2862 140.2862 -1.0264033 -1.0264033 273.37881 273.37881 91861699 91861699 1.6404042 1.6404042 Loop time of 0.813555 on 1 procs for 1000 steps with 4000 atoms Performance: 106.201 ns/day, 0.226 hours/ns, 1229.173 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41707 | 0.41707 | 0.41707 | 0.0 | 51.27 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 13.07 Comm | 0.014769 | 0.014769 | 0.014769 | 0.0 | 1.82 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.25723 | 0.25723 | 0.25723 | 0.0 | 31.62 Other | | 0.01813 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1322 ave 1322 max 1322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1322 Ave neighs/atom = 0.3305 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.039669327338, Press = 45.7660093071486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.877 | 7.877 | 7.877 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.2862 140.2862 -1.0264033 -1.0264033 273.37881 273.37881 91861699 91861699 1.6404042 1.6404042 39000 142.26559 142.26559 -0.95790622 -0.95790622 277.07556 277.07556 1.0791821e+08 1.0791821e+08 1.4165239 1.4165239 Loop time of 0.77481 on 1 procs for 1000 steps with 4000 atoms Performance: 111.511 ns/day, 0.215 hours/ns, 1290.639 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38425 | 0.38425 | 0.38425 | 0.0 | 49.59 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 14.25 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 1.75 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.24928 | 0.24928 | 0.24928 | 0.0 | 32.17 Other | | 0.01728 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1166 Ave neighs/atom = 0.2915 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.034881032699, Press = 44.4680724448984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.193 | 8.193 | 8.193 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 142.26559 142.26559 -0.95790622 -0.95790622 277.07556 277.07556 1.0791821e+08 1.0791821e+08 1.4165239 1.4165239 40000 135.29067 135.29067 -0.79186871 -0.79186871 263.2609 263.2609 1.2676139e+08 1.2676139e+08 1.1403194 1.1403194 Loop time of 0.78893 on 1 procs for 1000 steps with 4000 atoms Performance: 109.515 ns/day, 0.219 hours/ns, 1267.540 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38397 | 0.38397 | 0.38397 | 0.0 | 48.67 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 14.90 Comm | 0.013639 | 0.013639 | 0.013639 | 0.0 | 1.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.25655 | 0.25655 | 0.25655 | 0.0 | 32.52 Other | | 0.0172 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004 Ave neighs/atom = 0.251 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.023171152378, Press = 43.2377513102386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.631 | 8.631 | 8.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 135.29067 135.29067 -0.79186871 -0.79186871 263.2609 263.2609 1.2676139e+08 1.2676139e+08 1.1403194 1.1403194 41000 139.66872 139.66872 -0.67517681 -0.67517681 271.50479 271.50479 1.4876431e+08 1.4876431e+08 1.004635 1.004635 Loop time of 0.781306 on 1 procs for 1000 steps with 4000 atoms Performance: 110.584 ns/day, 0.217 hours/ns, 1279.908 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37045 | 0.37045 | 0.37045 | 0.0 | 47.41 Neigh | 0.1307 | 0.1307 | 0.1307 | 0.0 | 16.73 Comm | 0.012892 | 0.012892 | 0.012892 | 0.0 | 1.65 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.25041 | 0.25041 | 0.25041 | 0.0 | 32.05 Other | | 0.01681 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822 Ave neighs/atom = 0.2055 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.995846344995, Press = 42.0702421188652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.018 | 9.018 | 9.018 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 139.66872 139.66872 -0.67517681 -0.67517681 271.50479 271.50479 1.4876431e+08 1.4876431e+08 1.004635 1.004635 42000 141.13417 141.13417 -0.51346252 -0.51346252 274.02694 274.02694 1.7463978e+08 1.7463978e+08 0.86213101 0.86213101 Loop time of 0.806671 on 1 procs for 1000 steps with 4000 atoms Performance: 107.107 ns/day, 0.224 hours/ns, 1239.663 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36831 | 0.36831 | 0.36831 | 0.0 | 45.66 Neigh | 0.15057 | 0.15057 | 0.15057 | 0.0 | 18.67 Comm | 0.013222 | 0.013222 | 0.013222 | 0.0 | 1.64 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25754 | 0.25754 | 0.25754 | 0.0 | 31.93 Other | | 0.017 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 545 ave 545 max 545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688 Ave neighs/atom = 0.172 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.008523850864, Press = 40.9614546311095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.551 | 9.551 | 9.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 141.13417 141.13417 -0.51346252 -0.51346252 274.02694 274.02694 1.7463978e+08 1.7463978e+08 0.86213101 0.86213101 43000 141.11473 141.11473 -0.47025229 -0.47025229 273.90575 273.90575 2.0494386e+08 2.0494386e+08 0.73720669 0.73720669 Loop time of 0.790589 on 1 procs for 1000 steps with 4000 atoms Performance: 109.286 ns/day, 0.220 hours/ns, 1264.880 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33994 | 0.33994 | 0.33994 | 0.0 | 43.00 Neigh | 0.17223 | 0.17223 | 0.17223 | 0.0 | 21.78 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 1.60 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 31.57 Other | | 0.01618 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 511 ave 511 max 511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596 Ave neighs/atom = 0.149 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 204943863.278879 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:03:07