# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.164724573493004*${_u_distance} variable latticeconst_converted equal 6.164724573493004*1 lattice fcc ${latticeconst_converted} lattice fcc 6.164724573493 Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.6472 61.6472 61.6472) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00118303 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Xe__MO_648694198005_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 234283.138936338 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*${_u_distance}) variable V0_metal equal 234283.138936338/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 234283.138936338*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 234283.138936338 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.8 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 -455.13975 -455.13975 -617.01053 -617.01053 313.15 313.15 234283.14 234283.14 737.98328 737.98328 1000 -270.82149 -270.82149 -421.944 -421.944 292.35674 292.35674 299178.78 299178.78 733.79227 733.79227 Loop time of 23.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 3.732 ns/day, 6.430 hours/ns, 43.200 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.248 | 22.248 | 22.248 | 0.0 | 96.11 Neigh | 0.46618 | 0.46618 | 0.46618 | 0.0 | 2.01 Comm | 0.097661 | 0.097661 | 0.097661 | 0.0 | 0.42 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30951 | 0.30951 | 0.30951 | 0.0 | 1.34 Other | | 0.02695 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6280 ave 6280 max 6280 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: 477526 ave 477526 max 477526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477526 Ave neighs/atom = 119.382 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.484 | 5.484 | 5.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -270.82149 -270.82149 -421.944 -421.944 292.35674 292.35674 299178.78 299178.78 733.79227 733.79227 2000 -166.1664 -166.1664 -329.33909 -329.33909 315.66863 315.66863 369556.22 369556.22 365.58269 365.58269 Loop time of 16.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.703 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.919 | 15.919 | 15.919 | 0.0 | 95.04 Neigh | 0.33424 | 0.33424 | 0.33424 | 0.0 | 2.00 Comm | 0.089371 | 0.089371 | 0.089371 | 0.0 | 0.53 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.38089 | 0.38089 | 0.38089 | 0.0 | 2.27 Other | | 0.02619 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379676 ave 379676 max 379676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379676 Ave neighs/atom = 94.919 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -166.1664 -166.1664 -329.33909 -329.33909 315.66863 315.66863 369556.22 369556.22 365.58269 365.58269 3000 -122.69112 -122.69112 -285.49665 -285.49665 314.95833 314.95833 425480.88 425480.88 163.88178 163.88178 Loop time of 14.2687 on 1 procs for 1000 steps with 4000 atoms Performance: 6.055 ns/day, 3.964 hours/ns, 70.083 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 95.44 Neigh | 0.21074 | 0.21074 | 0.21074 | 0.0 | 1.48 Comm | 0.09847 | 0.09847 | 0.09847 | 0.0 | 0.69 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.3151 | 0.3151 | 0.3151 | 0.0 | 2.21 Other | | 0.02606 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330370 ave 330370 max 330370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330370 Ave neighs/atom = 82.5925 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -122.69112 -122.69112 -285.49665 -285.49665 314.95833 314.95833 425480.88 425480.88 163.88178 163.88178 4000 -92.324298 -92.324298 -254.05563 -254.05563 312.88024 312.88024 474943.33 474943.33 142.50091 142.50091 Loop time of 13.2908 on 1 procs for 1000 steps with 4000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.240 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.591 | 12.591 | 12.591 | 0.0 | 94.73 Neigh | 0.17557 | 0.17557 | 0.17557 | 0.0 | 1.32 Comm | 0.087603 | 0.087603 | 0.087603 | 0.0 | 0.66 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.40745 | 0.40745 | 0.40745 | 0.0 | 3.07 Other | | 0.02913 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295664 ave 295664 max 295664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295664 Ave neighs/atom = 73.916 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -92.324298 -92.324298 -254.05563 -254.05563 312.88024 312.88024 474943.33 474943.33 142.50091 142.50091 5000 -68.90194 -68.90194 -232.66877 -232.66877 316.81804 316.81804 524810.69 524810.69 97.463599 97.463599 Loop time of 15.0656 on 1 procs for 1000 steps with 4000 atoms Performance: 5.735 ns/day, 4.185 hours/ns, 66.377 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.255 | 14.255 | 14.255 | 0.0 | 94.62 Neigh | 0.27393 | 0.27393 | 0.27393 | 0.0 | 1.82 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.76 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.38331 | 0.38331 | 0.38331 | 0.0 | 2.54 Other | | 0.03854 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5298 ave 5298 max 5298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 267984 ave 267984 max 267984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 267984 Ave neighs/atom = 66.996 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.468297476984, Press = 95.1873557918097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.491 | 5.491 | 5.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -68.90194 -68.90194 -232.66877 -232.66877 316.81804 316.81804 524810.69 524810.69 97.463599 97.463599 6000 -47.649435 -47.649435 -209.71345 -209.71345 313.52383 313.52383 580751.76 580751.76 98.479815 98.479815 Loop time of 15.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 5.418 ns/day, 4.429 hours/ns, 62.712 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.074 | 15.074 | 15.074 | 0.0 | 94.53 Neigh | 0.27008 | 0.27008 | 0.27008 | 0.0 | 1.69 Comm | 0.12417 | 0.12417 | 0.12417 | 0.0 | 0.78 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 2.83 Other | | 0.02544 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242060 ave 242060 max 242060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242060 Ave neighs/atom = 60.515 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240618032585, Press = 102.67149492132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -47.649435 -47.649435 -209.71345 -209.71345 313.52383 313.52383 580751.76 580751.76 98.479815 98.479815 7000 -33.140642 -33.140642 -194.31269 -194.31269 311.79826 311.79826 634786.29 634786.29 87.734904 87.734904 Loop time of 9.89705 on 1 procs for 1000 steps with 4000 atoms Performance: 8.730 ns/day, 2.749 hours/ns, 101.040 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2685 | 9.2685 | 9.2685 | 0.0 | 93.65 Neigh | 0.13636 | 0.13636 | 0.13636 | 0.0 | 1.38 Comm | 0.067649 | 0.067649 | 0.067649 | 0.0 | 0.68 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35915 | 0.35915 | 0.35915 | 0.0 | 3.63 Other | | 0.06531 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4908 ave 4908 max 4908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223476 ave 223476 max 223476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223476 Ave neighs/atom = 55.869 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.276715583599, Press = 89.717500342089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -33.140642 -33.140642 -194.31269 -194.31269 311.79826 311.79826 634786.29 634786.29 87.734904 87.734904 8000 -14.361775 -14.361775 -175.69608 -175.69608 312.11216 312.11216 706503.5 706503.5 96.078073 96.078073 Loop time of 8.38243 on 1 procs for 1000 steps with 4000 atoms Performance: 10.307 ns/day, 2.328 hours/ns, 119.297 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8658 | 7.8658 | 7.8658 | 0.0 | 93.84 Neigh | 0.15222 | 0.15222 | 0.15222 | 0.0 | 1.82 Comm | 0.063616 | 0.063616 | 0.063616 | 0.0 | 0.76 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27566 | 0.27566 | 0.27566 | 0.0 | 3.29 Other | | 0.02504 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199990 ave 199990 max 199990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199990 Ave neighs/atom = 49.9975 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.192605845567, Press = 90.8345183959189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.495 | 5.495 | 5.495 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14.361775 -14.361775 -175.69608 -175.69608 312.11216 312.11216 706503.5 706503.5 96.078073 96.078073 9000 0.55232974 0.55232974 -161.36429 -161.36429 313.23868 313.23868 784983.55 784983.55 76.353595 76.353595 Loop time of 9.07803 on 1 procs for 1000 steps with 4000 atoms Performance: 9.517 ns/day, 2.522 hours/ns, 110.156 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5259 | 8.5259 | 8.5259 | 0.0 | 93.92 Neigh | 0.13002 | 0.13002 | 0.13002 | 0.0 | 1.43 Comm | 0.073438 | 0.073438 | 0.073438 | 0.0 | 0.81 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.32376 | 0.32376 | 0.32376 | 0.0 | 3.57 Other | | 0.02486 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 182398 ave 182398 max 182398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182398 Ave neighs/atom = 45.5995 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.21036268346, Press = 88.4668645662652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 0.55232974 0.55232974 -161.36429 -161.36429 313.23868 313.23868 784983.55 784983.55 76.353595 76.353595 10000 17.564962 17.564962 -145.17408 -145.17408 314.82972 314.82972 878227.45 878227.45 86.231018 86.231018 Loop time of 9.80895 on 1 procs for 1000 steps with 4000 atoms Performance: 8.808 ns/day, 2.725 hours/ns, 101.948 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0909 | 9.0909 | 9.0909 | 0.0 | 92.68 Neigh | 0.18118 | 0.18118 | 0.18118 | 0.0 | 1.85 Comm | 0.06482 | 0.06482 | 0.06482 | 0.0 | 0.66 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.44777 | 0.44777 | 0.44777 | 0.0 | 4.56 Other | | 0.02425 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163280 ave 163280 max 163280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163280 Ave neighs/atom = 40.82 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.191232372252, Press = 87.3788996250188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 17.564962 17.564962 -145.17408 -145.17408 314.82972 314.82972 878227.45 878227.45 86.231018 86.231018 11000 30.994775 30.994775 -131.09488 -131.09488 313.57344 313.57344 978600.3 978600.3 83.277154 83.277154 Loop time of 7.8147 on 1 procs for 1000 steps with 4000 atoms Performance: 11.056 ns/day, 2.171 hours/ns, 127.964 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.079 | 7.079 | 7.079 | 0.0 | 90.59 Neigh | 0.1896 | 0.1896 | 0.1896 | 0.0 | 2.43 Comm | 0.096686 | 0.096686 | 0.096686 | 0.0 | 1.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 5.27 Other | | 0.03753 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4090 ave 4090 max 4090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147848 ave 147848 max 147848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147848 Ave neighs/atom = 36.962 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206774763053, Press = 84.5626410913996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 30.994775 30.994775 -131.09488 -131.09488 313.57344 313.57344 978600.3 978600.3 83.277154 83.277154 12000 39.246405 39.246405 -119.81795 -119.81795 307.72078 307.72078 1104129.6 1104129.6 76.443667 76.443667 Loop time of 5.94047 on 1 procs for 1000 steps with 4000 atoms Performance: 14.544 ns/day, 1.650 hours/ns, 168.337 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4099 | 5.4099 | 5.4099 | 0.0 | 91.07 Neigh | 0.13775 | 0.13775 | 0.13775 | 0.0 | 2.32 Comm | 0.042673 | 0.042673 | 0.042673 | 0.0 | 0.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32552 | 0.32552 | 0.32552 | 0.0 | 5.48 Other | | 0.02458 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3882 ave 3882 max 3882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131976 ave 131976 max 131976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131976 Ave neighs/atom = 32.994 Neighbor list builds = 11 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27275039374, Press = 83.0717125270161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 39.246405 39.246405 -119.81795 -119.81795 307.72078 307.72078 1104129.6 1104129.6 76.443667 76.443667 13000 53.953574 53.953574 -108.90353 -108.90353 315.0581 315.0581 1254907.8 1254907.8 76.795364 76.795364 Loop time of 6.05106 on 1 procs for 1000 steps with 4000 atoms Performance: 14.278 ns/day, 1.681 hours/ns, 165.260 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4837 | 5.4837 | 5.4837 | 0.0 | 90.62 Neigh | 0.20079 | 0.20079 | 0.20079 | 0.0 | 3.32 Comm | 0.041128 | 0.041128 | 0.041128 | 0.0 | 0.68 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.30171 | 0.30171 | 0.30171 | 0.0 | 4.99 Other | | 0.02363 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3729 ave 3729 max 3729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117728 ave 117728 max 117728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117728 Ave neighs/atom = 29.432 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20750622127, Press = 81.9155402267664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.509 | 5.509 | 5.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 53.953574 53.953574 -108.90353 -108.90353 315.0581 315.0581 1254907.8 1254907.8 76.795364 76.795364 14000 63.252805 63.252805 -98.18633 -98.18633 312.31495 312.31495 1438364.9 1438364.9 68.429356 68.429356 Loop time of 5.82654 on 1 procs for 1000 steps with 4000 atoms Performance: 14.829 ns/day, 1.618 hours/ns, 171.629 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1411 | 5.1411 | 5.1411 | 0.0 | 88.24 Neigh | 0.19736 | 0.19736 | 0.19736 | 0.0 | 3.39 Comm | 0.075711 | 0.075711 | 0.075711 | 0.0 | 1.30 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.38812 | 0.38812 | 0.38812 | 0.0 | 6.66 Other | | 0.02414 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3562 ave 3562 max 3562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104708 ave 104708 max 104708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104708 Ave neighs/atom = 26.177 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.172631861625, Press = 80.9043135773538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.515 | 5.515 | 5.515 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 63.252805 63.252805 -98.18633 -98.18633 312.31495 312.31495 1438364.9 1438364.9 68.429356 68.429356 15000 73.883884 73.883884 -88.505556 -88.505556 314.15338 314.15338 1642437 1642437 65.172848 65.172848 Loop time of 5.2236 on 1 procs for 1000 steps with 4000 atoms Performance: 16.540 ns/day, 1.451 hours/ns, 191.439 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5899 | 4.5899 | 4.5899 | 0.0 | 87.87 Neigh | 0.17276 | 0.17276 | 0.17276 | 0.0 | 3.31 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.39963 | 0.39963 | 0.39963 | 0.0 | 7.65 Other | | 0.0234 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368 ave 3368 max 3368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93064 ave 93064 max 93064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93064 Ave neighs/atom = 23.266 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23027348147, Press = 78.9774024696132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 73.883884 73.883884 -88.505556 -88.505556 314.15338 314.15338 1642437 1642437 65.172848 65.172848 16000 82.735669 82.735669 -78.092736 -78.092736 311.13346 311.13346 1895114.5 1895114.5 57.175523 57.175523 Loop time of 4.43885 on 1 procs for 1000 steps with 4000 atoms Performance: 19.465 ns/day, 1.233 hours/ns, 225.284 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9003 | 3.9003 | 3.9003 | 0.0 | 87.87 Neigh | 0.12673 | 0.12673 | 0.12673 | 0.0 | 2.86 Comm | 0.051877 | 0.051877 | 0.051877 | 0.0 | 1.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33537 | 0.33537 | 0.33537 | 0.0 | 7.56 Other | | 0.02457 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81796 ave 81796 max 81796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81796 Ave neighs/atom = 20.449 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042282757426, Press = 77.3780432354583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 82.735669 82.735669 -78.092736 -78.092736 311.13346 311.13346 1895114.5 1895114.5 57.175523 57.175523 17000 92.313694 92.313694 -70.034604 -70.034604 314.07379 314.07379 2187940.8 2187940.8 54.077153 54.077153 Loop time of 4.49832 on 1 procs for 1000 steps with 4000 atoms Performance: 19.207 ns/day, 1.250 hours/ns, 222.305 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8844 | 3.8844 | 3.8844 | 0.0 | 86.35 Neigh | 0.18163 | 0.18163 | 0.18163 | 0.0 | 4.04 Comm | 0.035471 | 0.035471 | 0.035471 | 0.0 | 0.79 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3737 | 0.3737 | 0.3737 | 0.0 | 8.31 Other | | 0.02306 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3028 ave 3028 max 3028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71446 ave 71446 max 71446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71446 Ave neighs/atom = 17.8615 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037471556987, Press = 75.4507416741884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.535 | 5.535 | 5.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 92.313694 92.313694 -70.034604 -70.034604 314.07379 314.07379 2187940.8 2187940.8 54.077153 54.077153 18000 99.427405 99.427405 -62.959346 -62.959346 314.14818 314.14818 2536582.1 2536582.1 45.003125 45.003125 Loop time of 3.7776 on 1 procs for 1000 steps with 4000 atoms Performance: 22.872 ns/day, 1.049 hours/ns, 264.719 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3107 | 3.3107 | 3.3107 | 0.0 | 87.64 Neigh | 0.13492 | 0.13492 | 0.13492 | 0.0 | 3.57 Comm | 0.034473 | 0.034473 | 0.034473 | 0.0 | 0.91 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27534 | 0.27534 | 0.27534 | 0.0 | 7.29 Other | | 0.02208 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2891 ave 2891 max 2891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62624 ave 62624 max 62624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62624 Ave neighs/atom = 15.656 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.178084695231, Press = 73.472012126231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.544 | 5.544 | 5.544 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 99.427405 99.427405 -62.959346 -62.959346 314.14818 314.14818 2536582.1 2536582.1 45.003125 45.003125 19000 107.58655 107.58655 -55.094191 -55.094191 314.71693 314.71693 2949560.9 2949560.9 42.757945 42.757945 Loop time of 3.62491 on 1 procs for 1000 steps with 4000 atoms Performance: 23.835 ns/day, 1.007 hours/ns, 275.869 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0968 | 3.0968 | 3.0968 | 0.0 | 85.43 Neigh | 0.13541 | 0.13541 | 0.13541 | 0.0 | 3.74 Comm | 0.032883 | 0.032883 | 0.032883 | 0.0 | 0.91 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.3249 | 0.3249 | 0.3249 | 0.0 | 8.96 Other | | 0.03489 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54266 ave 54266 max 54266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54266 Ave neighs/atom = 13.5665 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188494790292, Press = 71.4305875653446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 107.58655 107.58655 -55.094191 -55.094191 314.71693 314.71693 2949560.9 2949560.9 42.757945 42.757945 20000 116.22933 116.22933 -48.10686 -48.10686 317.9195 317.9195 3447019.2 3447019.2 42.339408 42.339408 Loop time of 2.98419 on 1 procs for 1000 steps with 4000 atoms Performance: 28.953 ns/day, 0.829 hours/ns, 335.099 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4953 | 2.4953 | 2.4953 | 0.0 | 83.62 Neigh | 0.094943 | 0.094943 | 0.094943 | 0.0 | 3.18 Comm | 0.056777 | 0.056777 | 0.056777 | 0.0 | 1.90 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.30192 | 0.30192 | 0.30192 | 0.0 | 10.12 Other | | 0.03513 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2547 ave 2547 max 2547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47350 ave 47350 max 47350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47350 Ave neighs/atom = 11.8375 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.2109460119, Press = 69.4171477029644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.561 | 5.561 | 5.561 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 116.22933 116.22933 -48.10686 -48.10686 317.9195 317.9195 3447019.2 3447019.2 42.339408 42.339408 21000 118.53443 118.53443 -41.780032 -41.780032 310.13919 310.13919 4030672.9 4030672.9 32.941386 32.941386 Loop time of 2.65845 on 1 procs for 1000 steps with 4000 atoms Performance: 32.500 ns/day, 0.738 hours/ns, 376.159 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1677 | 2.1677 | 2.1677 | 0.0 | 81.54 Neigh | 0.11854 | 0.11854 | 0.11854 | 0.0 | 4.46 Comm | 0.029139 | 0.029139 | 0.029139 | 0.0 | 1.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32124 | 0.32124 | 0.32124 | 0.0 | 12.08 Other | | 0.02173 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2397 ave 2397 max 2397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41310 ave 41310 max 41310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41310 Ave neighs/atom = 10.3275 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.14609665928, Press = 67.3261003161768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.571 | 5.571 | 5.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 118.53443 118.53443 -41.780032 -41.780032 310.13919 310.13919 4030672.9 4030672.9 32.941386 32.941386 22000 124.81273 124.81273 -37.16097 -37.16097 313.34911 313.34911 4729767.6 4729767.6 30.638965 30.638965 Loop time of 2.43923 on 1 procs for 1000 steps with 4000 atoms Performance: 35.421 ns/day, 0.678 hours/ns, 409.965 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0092 | 2.0092 | 2.0092 | 0.0 | 82.37 Neigh | 0.097308 | 0.097308 | 0.097308 | 0.0 | 3.99 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 1.14 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27072 | 0.27072 | 0.27072 | 0.0 | 11.10 Other | | 0.03406 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2266 ave 2266 max 2266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35534 ave 35534 max 35534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35534 Ave neighs/atom = 8.8835 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.176731434063, Press = 65.2576467620627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.593 | 5.593 | 5.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 124.81273 124.81273 -37.16097 -37.16097 313.34911 313.34911 4729767.6 4729767.6 30.638965 30.638965 23000 132.82989 132.82989 -32.364169 -32.364169 319.5791 319.5791 5561113.6 5561113.6 26.268094 26.268094 Loop time of 2.42392 on 1 procs for 1000 steps with 4000 atoms Performance: 35.645 ns/day, 0.673 hours/ns, 412.554 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9318 | 1.9318 | 1.9318 | 0.0 | 79.70 Neigh | 0.10062 | 0.10062 | 0.10062 | 0.0 | 4.15 Comm | 0.027033 | 0.027033 | 0.027033 | 0.0 | 1.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.32998 | 0.32998 | 0.32998 | 0.0 | 13.61 Other | | 0.03445 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2149 ave 2149 max 2149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30148 ave 30148 max 30148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30148 Ave neighs/atom = 7.537 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.184442074266, Press = 63.2085644090114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.606 | 5.606 | 5.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 132.82989 132.82989 -32.364169 -32.364169 319.5791 319.5791 5561113.6 5561113.6 26.268094 26.268094 24000 135.82599 135.82599 -28.074324 -28.074324 317.07628 317.07628 6536361.9 6536361.9 22.374134 22.374134 Loop time of 2.60662 on 1 procs for 1000 steps with 4000 atoms Performance: 33.146 ns/day, 0.724 hours/ns, 383.638 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0398 | 2.0398 | 2.0398 | 0.0 | 78.25 Neigh | 0.082244 | 0.082244 | 0.082244 | 0.0 | 3.16 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 1.51 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.39696 | 0.39696 | 0.39696 | 0.0 | 15.23 Other | | 0.04829 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1997 ave 1997 max 1997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25902 ave 25902 max 25902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25902 Ave neighs/atom = 6.4755 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.179099549699, Press = 61.1614075452466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.632 | 5.632 | 5.632 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 135.82599 135.82599 -28.074324 -28.074324 317.07628 317.07628 6536361.9 6536361.9 22.374134 22.374134 25000 135.31056 135.31056 -24.802172 -24.802172 309.74895 309.74895 7690400.3 7690400.3 19.197933 19.197933 Loop time of 3.23871 on 1 procs for 1000 steps with 4000 atoms Performance: 26.677 ns/day, 0.900 hours/ns, 308.765 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3893 | 2.3893 | 2.3893 | 0.0 | 73.77 Neigh | 0.21187 | 0.21187 | 0.21187 | 0.0 | 6.54 Comm | 0.05567 | 0.05567 | 0.05567 | 0.0 | 1.72 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.56118 | 0.56118 | 0.56118 | 0.0 | 17.33 Other | | 0.02068 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1883 ave 1883 max 1883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22198 ave 22198 max 22198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22198 Ave neighs/atom = 5.5495 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.164237344662, Press = 59.1609312061975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.646 | 5.646 | 5.646 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 135.31056 135.31056 -24.802172 -24.802172 309.74895 309.74895 7690400.3 7690400.3 19.197933 19.197933 26000 138.54364 138.54364 -21.182892 -21.182892 309.00181 309.00181 9052281.5 9052281.5 16.626943 16.626943 Loop time of 2.83651 on 1 procs for 1000 steps with 4000 atoms Performance: 30.460 ns/day, 0.788 hours/ns, 352.546 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0417 | 2.0417 | 2.0417 | 0.0 | 71.98 Neigh | 0.11806 | 0.11806 | 0.11806 | 0.0 | 4.16 Comm | 0.058725 | 0.058725 | 0.058725 | 0.0 | 2.07 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.56638 | 0.56638 | 0.56638 | 0.0 | 19.97 Other | | 0.05157 | | | 1.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1785 ave 1785 max 1785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19044 ave 19044 max 19044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19044 Ave neighs/atom = 4.761 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.091636970036, Press = 57.2164134968892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.678 | 5.678 | 5.678 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.54364 138.54364 -21.182892 -21.182892 309.00181 309.00181 9052281.5 9052281.5 16.626943 16.626943 27000 143.0427 143.0427 -17.906288 -17.906288 311.36672 311.36672 10668332 10668332 14.562102 14.562102 Loop time of 1.72699 on 1 procs for 1000 steps with 4000 atoms Performance: 50.029 ns/day, 0.480 hours/ns, 579.041 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 75.43 Neigh | 0.087775 | 0.087775 | 0.087775 | 0.0 | 5.08 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 1.36 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.29029 | 0.29029 | 0.29029 | 0.0 | 16.81 Other | | 0.02268 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16270 ave 16270 max 16270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16270 Ave neighs/atom = 4.0675 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062211022123, Press = 55.3387344729344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.713 | 5.713 | 5.713 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 143.0427 143.0427 -17.906288 -17.906288 311.36672 311.36672 10668332 10668332 14.562102 14.562102 28000 146.02611 146.02611 -15.897015 -15.897015 313.25127 313.25127 12579646 12579646 12.396764 12.396764 Loop time of 1.59297 on 1 procs for 1000 steps with 4000 atoms Performance: 54.238 ns/day, 0.442 hours/ns, 627.760 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 71.76 Neigh | 0.098461 | 0.098461 | 0.098461 | 0.0 | 6.18 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 1.41 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30725 | 0.30725 | 0.30725 | 0.0 | 19.29 Other | | 0.02155 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13772 ave 13772 max 13772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13772 Ave neighs/atom = 3.443 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.051705774574, Press = 53.5274598163988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.751 | 5.751 | 5.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 146.02611 146.02611 -15.897015 -15.897015 313.25127 313.25127 12579646 12579646 12.396764 12.396764 29000 148.32519 148.32519 -13.653118 -13.653118 313.35802 313.35802 14846247 14846247 10.926769 10.926769 Loop time of 1.66436 on 1 procs for 1000 steps with 4000 atoms Performance: 51.912 ns/day, 0.462 hours/ns, 600.831 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 72.94 Neigh | 0.070977 | 0.070977 | 0.070977 | 0.0 | 4.26 Comm | 0.033719 | 0.033719 | 0.033719 | 0.0 | 2.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31573 | 0.31573 | 0.31573 | 0.0 | 18.97 Other | | 0.02988 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1467 ave 1467 max 1467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11766 ave 11766 max 11766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11766 Ave neighs/atom = 2.9415 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.059970010769, Press = 51.7902497786315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.793 | 5.793 | 5.793 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.32519 148.32519 -13.653118 -13.653118 313.35802 313.35802 14846247 14846247 10.926769 10.926769 30000 150.9971 150.9971 -11.888349 -11.888349 315.11295 315.11295 17527360 17527360 9.2598386 9.2598386 Loop time of 1.46669 on 1 procs for 1000 steps with 4000 atoms Performance: 58.908 ns/day, 0.407 hours/ns, 681.810 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98849 | 0.98849 | 0.98849 | 0.0 | 67.40 Neigh | 0.07965 | 0.07965 | 0.07965 | 0.0 | 5.43 Comm | 0.019296 | 0.019296 | 0.019296 | 0.0 | 1.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.34655 | 0.34655 | 0.34655 | 0.0 | 23.63 Other | | 0.03266 | | | 2.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1372 ave 1372 max 1372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10008 ave 10008 max 10008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10008 Ave neighs/atom = 2.502 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.103340057398, Press = 50.125685132448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.865 | 5.865 | 5.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 150.9971 150.9971 -11.888349 -11.888349 315.11295 315.11295 17527360 17527360 9.2598386 9.2598386 31000 154.66706 154.66706 -10.234382 -10.234382 319.01302 319.01302 20684634 20684634 8.0245837 8.0245837 Loop time of 1.50771 on 1 procs for 1000 steps with 4000 atoms Performance: 57.305 ns/day, 0.419 hours/ns, 663.256 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 70.90 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 6.80 Comm | 0.021487 | 0.021487 | 0.021487 | 0.0 | 1.43 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28756 | 0.28756 | 0.28756 | 0.0 | 19.07 Other | | 0.02704 | | | 1.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8506 ave 8506 max 8506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8506 Ave neighs/atom = 2.1265 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096033803255, Press = 48.5316928040284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.89 | 5.89 | 5.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 154.66706 154.66706 -10.234382 -10.234382 319.01302 319.01302 20684634 20684634 8.0245837 8.0245837 32000 150.00981 150.00981 -8.728829 -8.728829 307.09067 307.09067 24422613 24422613 6.6252821 6.6252821 Loop time of 1.12438 on 1 procs for 1000 steps with 4000 atoms Performance: 76.842 ns/day, 0.312 hours/ns, 889.375 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71751 | 0.71751 | 0.71751 | 0.0 | 63.81 Neigh | 0.070631 | 0.070631 | 0.070631 | 0.0 | 6.28 Comm | 0.01796 | 0.01796 | 0.01796 | 0.0 | 1.60 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29945 | 0.29945 | 0.29945 | 0.0 | 26.63 Other | | 0.0188 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7168 ave 7168 max 7168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7168 Ave neighs/atom = 1.792 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.059404925124, Press = 47.0101272484714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.974 | 5.974 | 5.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.00981 150.00981 -8.728829 -8.728829 307.09067 307.09067 24422613 24422613 6.6252821 6.6252821 33000 154.75118 154.75118 -7.0683081 -7.0683081 313.05077 313.05077 28795348 28795348 5.7666492 5.7666492 Loop time of 1.15786 on 1 procs for 1000 steps with 4000 atoms Performance: 74.620 ns/day, 0.322 hours/ns, 863.662 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76906 | 0.76906 | 0.76906 | 0.0 | 66.42 Neigh | 0.072759 | 0.072759 | 0.072759 | 0.0 | 6.28 Comm | 0.018414 | 0.018414 | 0.018414 | 0.0 | 1.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 24.08 Other | | 0.01875 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6044 Ave neighs/atom = 1.511 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012071618878, Press = 45.556723894957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.036 | 6.036 | 6.036 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 154.75118 154.75118 -7.0683081 -7.0683081 313.05077 313.05077 28795348 28795348 5.7666492 5.7666492 34000 155.72223 155.72223 -6.3138093 -6.3138093 313.4697 313.4697 33971112 33971112 4.9508822 4.9508822 Loop time of 1.14548 on 1 procs for 1000 steps with 4000 atoms Performance: 75.427 ns/day, 0.318 hours/ns, 872.996 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68143 | 0.68143 | 0.68143 | 0.0 | 59.49 Neigh | 0.10285 | 0.10285 | 0.10285 | 0.0 | 8.98 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 1.76 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 26.52 Other | | 0.03719 | | | 3.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5152 ave 5152 max 5152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5152 Ave neighs/atom = 1.288 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.997519727255, Press = 44.1727435711369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.138 | 6.138 | 6.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 155.72223 155.72223 -6.3138093 -6.3138093 313.4697 313.4697 33971112 33971112 4.9508822 4.9508822 35000 156.95524 156.95524 -5.461872 -5.461872 314.20692 314.20692 40102406 40102406 4.237248 4.237248 Loop time of 0.977712 on 1 procs for 1000 steps with 4000 atoms Performance: 88.370 ns/day, 0.272 hours/ns, 1022.796 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60293 | 0.60293 | 0.60293 | 0.0 | 61.67 Neigh | 0.077579 | 0.077579 | 0.077579 | 0.0 | 7.93 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 1.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25929 | 0.25929 | 0.25929 | 0.0 | 26.52 Other | | 0.01969 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1008 ave 1008 max 1008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4498 Ave neighs/atom = 1.1245 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01153097705, Press = 42.8560546252841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.252 | 6.252 | 6.252 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 156.95524 156.95524 -5.461872 -5.461872 314.20692 314.20692 40102406 40102406 4.237248 4.237248 36000 156.00084 156.00084 -4.7797335 -4.7797335 311.04092 311.04092 47318024 47318024 3.5569739 3.5569739 Loop time of 1.36344 on 1 procs for 1000 steps with 4000 atoms Performance: 63.369 ns/day, 0.379 hours/ns, 733.438 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77717 | 0.77717 | 0.77717 | 0.0 | 57.00 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 8.14 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 1.17 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.43729 | 0.43729 | 0.43729 | 0.0 | 32.07 Other | | 0.02198 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3830 ave 3830 max 3830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830 Ave neighs/atom = 0.9575 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.023898098924, Press = 41.602032411585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.378 | 6.378 | 6.378 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 156.00084 156.00084 -4.7797335 -4.7797335 311.04092 311.04092 47318024 47318024 3.5569739 3.5569739 37000 157.59565 157.59565 -4.4264879 -4.4264879 313.44281 313.44281 55817340 55817340 3.0143105 3.0143105 Loop time of 1.05811 on 1 procs for 1000 steps with 4000 atoms Performance: 81.655 ns/day, 0.294 hours/ns, 945.084 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.633 | 0.633 | 0.633 | 0.0 | 59.82 Neigh | 0.11275 | 0.11275 | 0.11275 | 0.0 | 10.66 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 1.41 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27972 | 0.27972 | 0.27972 | 0.0 | 26.44 Other | | 0.0177 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3322 ave 3322 max 3322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3322 Ave neighs/atom = 0.8305 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.036564474391, Press = 40.4082243924085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.516 | 6.516 | 6.516 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 157.59565 157.59565 -4.4264879 -4.4264879 313.44281 313.44281 55817340 55817340 3.0143105 3.0143105 38000 160.67751 160.67751 -3.9904767 -3.9904767 318.56138 318.56138 65820188 65820188 2.63015 2.63015 Loop time of 0.860549 on 1 procs for 1000 steps with 4000 atoms Performance: 100.401 ns/day, 0.239 hours/ns, 1162.049 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49266 | 0.49266 | 0.49266 | 0.0 | 57.25 Neigh | 0.085561 | 0.085561 | 0.085561 | 0.0 | 9.94 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 1.74 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 29.05 Other | | 0.01731 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2946 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2946 Ave neighs/atom = 0.7365 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.038730888129, Press = 39.2717501574154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.722 | 6.722 | 6.722 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 160.67751 160.67751 -3.9904767 -3.9904767 318.56138 318.56138 65820188 65820188 2.63015 2.63015 39000 157.32735 157.32735 -3.6330754 -3.6330754 311.38885 311.38885 77569379 77569379 2.1579932 2.1579932 Loop time of 1.6975 on 1 procs for 1000 steps with 4000 atoms Performance: 50.899 ns/day, 0.472 hours/ns, 589.103 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94615 | 0.94615 | 0.94615 | 0.0 | 55.74 Neigh | 0.13856 | 0.13856 | 0.13856 | 0.0 | 8.16 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.88 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.53066 | 0.53066 | 0.53066 | 0.0 | 31.26 Other | | 0.06698 | | | 3.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2518 ave 2518 max 2518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2518 Ave neighs/atom = 0.6295 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.030699157326, Press = 38.1894037977194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.892 | 6.892 | 6.892 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 157.32735 157.32735 -3.6330754 -3.6330754 311.38885 311.38885 77569379 77569379 2.1579932 2.1579932 40000 155.4059 155.4059 -2.9936606 -2.9936606 306.43468 306.43468 91417793 91417793 1.8140701 1.8140701 Loop time of 0.951067 on 1 procs for 1000 steps with 4000 atoms Performance: 90.845 ns/day, 0.264 hours/ns, 1051.451 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50552 | 0.50552 | 0.50552 | 0.0 | 53.15 Neigh | 0.1344 | 0.1344 | 0.1344 | 0.0 | 14.13 Comm | 0.014534 | 0.014534 | 0.014534 | 0.0 | 1.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27963 | 0.27963 | 0.27963 | 0.0 | 29.40 Other | | 0.01693 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2164 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2164 Ave neighs/atom = 0.541 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034700421007, Press = 37.1588925709276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.143 | 7.143 | 7.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 155.4059 155.4059 -2.9936606 -2.9936606 306.43468 306.43468 91417793 91417793 1.8140701 1.8140701 41000 159.95773 159.95773 -2.5154762 -2.5154762 314.31543 314.31543 1.0767901e+08 1.0767901e+08 1.5938451 1.5938451 Loop time of 1.00713 on 1 procs for 1000 steps with 4000 atoms Performance: 85.789 ns/day, 0.280 hours/ns, 992.925 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5508 | 0.5508 | 0.5508 | 0.0 | 54.69 Neigh | 0.12216 | 0.12216 | 0.12216 | 0.0 | 12.13 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 1.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30307 | 0.30307 | 0.30307 | 0.0 | 30.09 Other | | 0.01691 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1822 ave 1822 max 1822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1822 Ave neighs/atom = 0.4555 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.048477811598, Press = 36.177066310259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 159.95773 159.95773 -2.5154762 -2.5154762 314.31543 314.31543 1.0767901e+08 1.0767901e+08 1.5938451 1.5938451 42000 161.31438 161.31438 -2.2222273 -2.2222273 316.37266 316.37266 1.2680949e+08 1.2680949e+08 1.3630923 1.3630923 Loop time of 1.13527 on 1 procs for 1000 steps with 4000 atoms Performance: 76.105 ns/day, 0.315 hours/ns, 880.845 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62333 | 0.62333 | 0.62333 | 0.0 | 54.91 Neigh | 0.1662 | 0.1662 | 0.1662 | 0.0 | 14.64 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 1.20 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31391 | 0.31391 | 0.31391 | 0.0 | 27.65 Other | | 0.01814 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 688 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586 Ave neighs/atom = 0.3965 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.066328295366, Press = 35.241305511515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.729 | 7.729 | 7.729 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 161.31438 161.31438 -2.2222273 -2.2222273 316.37266 316.37266 1.2680949e+08 1.2680949e+08 1.3630923 1.3630923 43000 159.7586 159.7586 -2.1083468 -2.1083468 313.14258 313.14258 1.4923572e+08 1.4923572e+08 1.1453696 1.1453696 Loop time of 0.988581 on 1 procs for 1000 steps with 4000 atoms Performance: 87.398 ns/day, 0.275 hours/ns, 1011.551 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47125 | 0.47125 | 0.47125 | 0.0 | 47.67 Neigh | 0.14913 | 0.14913 | 0.14913 | 0.0 | 15.08 Comm | 0.013608 | 0.013608 | 0.013608 | 0.0 | 1.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.33842 | 0.33842 | 0.33842 | 0.0 | 34.23 Other | | 0.01613 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324 Ave neighs/atom = 0.331 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.023473537824, Press = 34.3487917995306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.068 | 8.068 | 8.068 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 159.7586 159.7586 -2.1083468 -2.1083468 313.14258 313.14258 1.4923572e+08 1.4923572e+08 1.1453696 1.1453696 44000 155.12862 155.12862 -1.7530974 -1.7530974 303.49831 303.49831 1.7551652e+08 1.7551652e+08 0.94145637 0.94145637 Loop time of 0.800237 on 1 procs for 1000 steps with 4000 atoms Performance: 107.968 ns/day, 0.222 hours/ns, 1249.630 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3825 | 0.3825 | 0.3825 | 0.0 | 47.80 Neigh | 0.13831 | 0.13831 | 0.13831 | 0.0 | 17.28 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 1.70 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.24985 | 0.24985 | 0.24985 | 0.0 | 31.22 Other | | 0.01591 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1120 Ave neighs/atom = 0.28 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.994517126073, Press = 33.4971491485658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.537 | 8.537 | 8.537 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 155.12862 155.12862 -1.7530974 -1.7530974 303.49831 303.49831 1.7551652e+08 1.7551652e+08 0.94145637 0.94145637 45000 159.63451 159.63451 -1.5345322 -1.5345322 311.79244 311.79244 2.0642487e+08 2.0642487e+08 0.82999956 0.82999956 Loop time of 1.03626 on 1 procs for 1000 steps with 4000 atoms Performance: 83.377 ns/day, 0.288 hours/ns, 965.008 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48407 | 0.48407 | 0.48407 | 0.0 | 46.71 Neigh | 0.17167 | 0.17167 | 0.17167 | 0.0 | 16.57 Comm | 0.01321 | 0.01321 | 0.01321 | 0.0 | 1.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.3383 | 0.3383 | 0.3383 | 0.0 | 32.65 Other | | 0.02896 | | | 2.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 982 ave 982 max 982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 982 Ave neighs/atom = 0.2455 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.977590132073, Press = 32.6842152522051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.059 | 9.059 | 9.059 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 159.63451 159.63451 -1.5345322 -1.5345322 311.79244 311.79244 2.0642487e+08 2.0642487e+08 0.82999956 0.82999956 46000 160.6372 160.6372 -1.2113965 -1.2113965 313.10708 313.10708 2.4281089e+08 2.4281089e+08 0.70640176 0.70640176 Loop time of 0.95158 on 1 procs for 1000 steps with 4000 atoms Performance: 90.796 ns/day, 0.264 hours/ns, 1050.884 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42775 | 0.42775 | 0.42775 | 0.0 | 44.95 Neigh | 0.19823 | 0.19823 | 0.19823 | 0.0 | 20.83 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 4.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 28.38 Other | | 0.01617 | | | 1.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854 Ave neighs/atom = 0.2135 Neighbor list builds = 55 Dangerous builds = 0 if "${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 242810889.586632 A^3 has become larger than 234283138.936338 A^3. Aborting calculation. Total wall time: 0:03:47