# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000750065 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_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 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -293.61766 -293.61766 -465.82667 -465.82667 333.15 333.15 178875.03 178875.03 1028.3122 1028.3122 1000 -120.88947 -120.88947 -281.73466 -281.73466 311.16593 311.16593 242083.21 242083.21 1486.6052 1486.6052 Loop time of 55.539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.427 hours/ns, 18.005 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 | 54.28 | 54.28 | 54.28 | 0.0 | 97.73 Neigh | 0.78275 | 0.78275 | 0.78275 | 0.0 | 1.41 Comm | 0.097192 | 0.097192 | 0.097192 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.33921 | 0.33921 | 0.33921 | 0.0 | 0.61 Other | | 0.0401 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10723 ave 10723 max 10723 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: 1.26861e+06 ave 1.26861e+06 max 1.26861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1268610 Ave neighs/atom = 317.152 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -120.88947 -120.88947 -281.73466 -281.73466 311.16593 311.16593 242083.21 242083.21 1486.6052 1486.6052 2000 -41.425563 -41.425563 -213.64729 -213.64729 333.17461 333.17461 313963.07 313963.07 731.80028 731.80028 Loop time of 43.2708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.110 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.965 | 41.965 | 41.965 | 0.0 | 96.98 Neigh | 0.84022 | 0.84022 | 0.84022 | 0.0 | 1.94 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.33 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.2808 | 0.2808 | 0.2808 | 0.0 | 0.65 Other | | 0.04179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9309 ave 9309 max 9309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 957892 ave 957892 max 957892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957892 Ave neighs/atom = 239.473 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -41.425563 -41.425563 -213.64729 -213.64729 333.17461 333.17461 313963.07 313963.07 731.80028 731.80028 3000 -4.1509623 -4.1509623 -178.01473 -178.01473 336.35126 336.35126 379633.11 379633.11 401.71233 401.71233 Loop time of 35.6119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.081 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.369 | 34.369 | 34.369 | 0.0 | 96.51 Neigh | 0.7245 | 0.7245 | 0.7245 | 0.0 | 2.03 Comm | 0.093988 | 0.093988 | 0.093988 | 0.0 | 0.26 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.35913 | 0.35913 | 0.35913 | 0.0 | 1.01 Other | | 0.06532 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8496 ave 8496 max 8496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791616 ave 791616 max 791616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791616 Ave neighs/atom = 197.904 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -4.1509623 -4.1509623 -178.01473 -178.01473 336.35126 336.35126 379633.11 379633.11 401.71233 401.71233 4000 22.050114 22.050114 -151.01499 -151.01499 334.80618 334.80618 446097.79 446097.79 320.86748 320.86748 Loop time of 27.3291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.591 hours/ns, 36.591 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.491 | 26.491 | 26.491 | 0.0 | 96.93 Neigh | 0.44541 | 0.44541 | 0.44541 | 0.0 | 1.63 Comm | 0.080668 | 0.080668 | 0.080668 | 0.0 | 0.30 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.26455 | 0.26455 | 0.26455 | 0.0 | 0.97 Other | | 0.0473 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7941 ave 7941 max 7941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675008 ave 675008 max 675008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675008 Ave neighs/atom = 168.752 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 22.050114 22.050114 -151.01499 -151.01499 334.80618 334.80618 446097.79 446097.79 320.86748 320.86748 5000 41.518315 41.518315 -131.25159 -131.25159 334.2351 334.2351 521502.31 521502.31 265.2125 265.2125 Loop time of 24.0131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.670 hours/ns, 41.644 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.205 | 23.205 | 23.205 | 0.0 | 96.63 Neigh | 0.44189 | 0.44189 | 0.44189 | 0.0 | 1.84 Comm | 0.070706 | 0.070706 | 0.070706 | 0.0 | 0.29 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24884 | 0.24884 | 0.24884 | 0.0 | 1.04 Other | | 0.04661 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7487 ave 7487 max 7487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 581760 ave 581760 max 581760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 581760 Ave neighs/atom = 145.44 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762047262983, Press = 265.5986544631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 41.518315 41.518315 -131.25159 -131.25159 334.2351 334.2351 521502.31 521502.31 265.2125 265.2125 6000 61.725309 61.725309 -111.81893 -111.81893 335.73311 335.73311 608368.79 608368.79 219.8438 219.8438 Loop time of 20.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.175 ns/day, 5.748 hours/ns, 48.324 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.968 | 19.968 | 19.968 | 0.0 | 96.49 Neigh | 0.31062 | 0.31062 | 0.31062 | 0.0 | 1.50 Comm | 0.098587 | 0.098587 | 0.098587 | 0.0 | 0.48 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29245 | 0.29245 | 0.29245 | 0.0 | 1.41 Other | | 0.02445 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6973 ave 6973 max 6973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 500340 ave 500340 max 500340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500340 Ave neighs/atom = 125.085 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315014717937, Press = 249.254780500965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 61.725309 61.725309 -111.81893 -111.81893 335.73311 335.73311 608368.79 608368.79 219.8438 219.8438 7000 77.258533 77.258533 -96.331542 -96.331542 335.82177 335.82177 709256.33 709256.33 196.70041 196.70041 Loop time of 17.3484 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.642 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.605 | 16.605 | 16.605 | 0.0 | 95.72 Neigh | 0.3052 | 0.3052 | 0.3052 | 0.0 | 1.76 Comm | 0.10472 | 0.10472 | 0.10472 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2967 | 0.2967 | 0.2967 | 0.0 | 1.71 Other | | 0.03648 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6513 ave 6513 max 6513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427032 ave 427032 max 427032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427032 Ave neighs/atom = 106.758 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.178510679891, Press = 231.852228428055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 77.258533 77.258533 -96.331542 -96.331542 335.82177 335.82177 709256.33 709256.33 196.70041 196.70041 8000 89.210229 89.210229 -82.343484 -82.343484 331.88229 331.88229 826120.05 826120.05 181.01594 181.01594 Loop time of 28.0993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.075 ns/day, 7.805 hours/ns, 35.588 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.828 | 26.828 | 26.828 | 0.0 | 95.48 Neigh | 0.50601 | 0.50601 | 0.50601 | 0.0 | 1.80 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.53 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.57688 | 0.57688 | 0.57688 | 0.0 | 2.05 Other | | 0.03932 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369646 ave 369646 max 369646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369646 Ave neighs/atom = 92.4115 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.156443317028, Press = 216.012321501345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 89.210229 89.210229 -82.343484 -82.343484 331.88229 331.88229 826120.05 826120.05 181.01594 181.01594 9000 98.39678 98.39678 -73.099969 -73.099969 331.77209 331.77209 962482.89 962482.89 142.43786 142.43786 Loop time of 16.0807 on 1 procs for 1000 steps with 4000 atoms Performance: 5.373 ns/day, 4.467 hours/ns, 62.186 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 94.53 Neigh | 0.36635 | 0.36635 | 0.36635 | 0.0 | 2.28 Comm | 0.089007 | 0.089007 | 0.089007 | 0.0 | 0.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.4012 | 0.4012 | 0.4012 | 0.0 | 2.49 Other | | 0.02304 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317252 ave 317252 max 317252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317252 Ave neighs/atom = 79.313 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.16647912197, Press = 201.798890327638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 98.39678 98.39678 -73.099969 -73.099969 331.77209 331.77209 962482.89 962482.89 142.43786 142.43786 10000 109.70665 109.70665 -63.139911 -63.139911 334.38339 334.38339 1124825.1 1124825.1 133.86172 133.86172 Loop time of 11.8783 on 1 procs for 1000 steps with 4000 atoms Performance: 7.274 ns/day, 3.300 hours/ns, 84.187 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 94.92 Neigh | 0.2483 | 0.2483 | 0.2483 | 0.0 | 2.09 Comm | 0.078324 | 0.078324 | 0.078324 | 0.0 | 0.66 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 2.03 Other | | 0.03534 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368 ave 5368 max 5368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273224 ave 273224 max 273224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273224 Ave neighs/atom = 68.306 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.134006545336, Press = 190.094677854001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 109.70665 109.70665 -63.139911 -63.139911 334.38339 334.38339 1124825.1 1124825.1 133.86172 133.86172 11000 117.90462 117.90462 -54.869221 -54.869221 334.24271 334.24271 1317361.3 1317361.3 113.91168 113.91168 Loop time of 9.79837 on 1 procs for 1000 steps with 4000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.058 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1192 | 9.1192 | 9.1192 | 0.0 | 93.07 Neigh | 0.27006 | 0.27006 | 0.27006 | 0.0 | 2.76 Comm | 0.089267 | 0.089267 | 0.089267 | 0.0 | 0.91 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 3.04 Other | | 0.0224 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5019 ave 5019 max 5019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 231866 ave 231866 max 231866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 231866 Ave neighs/atom = 57.9665 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.191557686484, Press = 179.395086525195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 117.90462 117.90462 -54.869221 -54.869221 334.24271 334.24271 1317361.3 1317361.3 113.91168 113.91168 12000 124.43082 124.43082 -46.564107 -46.564107 330.80128 330.80128 1540788.3 1540788.3 100.81464 100.81464 Loop time of 8.78956 on 1 procs for 1000 steps with 4000 atoms Performance: 9.830 ns/day, 2.442 hours/ns, 113.771 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1339 | 8.1339 | 8.1339 | 0.0 | 92.54 Neigh | 0.2579 | 0.2579 | 0.2579 | 0.0 | 2.93 Comm | 0.060508 | 0.060508 | 0.060508 | 0.0 | 0.69 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31495 | 0.31495 | 0.31495 | 0.0 | 3.58 Other | | 0.02222 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198858 ave 198858 max 198858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198858 Ave neighs/atom = 49.7145 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.17405538603, Press = 169.109207926028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 124.43082 124.43082 -46.564107 -46.564107 330.80128 330.80128 1540788.3 1540788.3 100.81464 100.81464 13000 132.87449 132.87449 -39.352882 -39.352882 333.18552 333.18552 1807093.2 1807093.2 90.68505 90.68505 Loop time of 7.85719 on 1 procs for 1000 steps with 4000 atoms Performance: 10.996 ns/day, 2.183 hours/ns, 127.272 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1622 | 7.1622 | 7.1622 | 0.0 | 91.16 Neigh | 0.27417 | 0.27417 | 0.27417 | 0.0 | 3.49 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.56 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.34308 | 0.34308 | 0.34308 | 0.0 | 4.37 Other | | 0.0338 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170502 ave 170502 max 170502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170502 Ave neighs/atom = 42.6255 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.027271705655, Press = 159.866211878085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 132.87449 132.87449 -39.352882 -39.352882 333.18552 333.18552 1807093.2 1807093.2 90.68505 90.68505 14000 138.19875 138.19875 -33.870393 -33.870393 332.87943 332.87943 2123579.4 2123579.4 76.652619 76.652619 Loop time of 6.91267 on 1 procs for 1000 steps with 4000 atoms Performance: 12.499 ns/day, 1.920 hours/ns, 144.662 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2779 | 6.2779 | 6.2779 | 0.0 | 90.82 Neigh | 0.29084 | 0.29084 | 0.29084 | 0.0 | 4.21 Comm | 0.041992 | 0.041992 | 0.041992 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27186 | 0.27186 | 0.27186 | 0.0 | 3.93 Other | | 0.03004 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4100 ave 4100 max 4100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 145498 ave 145498 max 145498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 145498 Ave neighs/atom = 36.3745 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.986902933881, Press = 151.3680181509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.19875 138.19875 -33.870393 -33.870393 332.87943 332.87943 2123579.4 2123579.4 76.652619 76.652619 15000 146.64273 146.64273 -29.239474 -29.239474 340.25605 340.25605 2494029.2 2494029.2 67.260267 67.260267 Loop time of 6.21883 on 1 procs for 1000 steps with 4000 atoms Performance: 13.893 ns/day, 1.727 hours/ns, 160.802 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6553 | 5.6553 | 5.6553 | 0.0 | 90.94 Neigh | 0.21113 | 0.21113 | 0.21113 | 0.0 | 3.39 Comm | 0.039624 | 0.039624 | 0.039624 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29155 | 0.29155 | 0.29155 | 0.0 | 4.69 Other | | 0.02118 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 123574 ave 123574 max 123574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123574 Ave neighs/atom = 30.8935 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.934589680057, Press = 143.351994643808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 146.64273 146.64273 -29.239474 -29.239474 340.25605 340.25605 2494029.2 2494029.2 67.260267 67.260267 16000 144.60497 144.60497 -25.687561 -25.687561 329.44245 329.44245 2931830.1 2931830.1 56.182484 56.182484 Loop time of 7.12464 on 1 procs for 1000 steps with 4000 atoms Performance: 12.127 ns/day, 1.979 hours/ns, 140.358 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4223 | 6.4223 | 6.4223 | 0.0 | 90.14 Neigh | 0.24043 | 0.24043 | 0.24043 | 0.0 | 3.37 Comm | 0.063221 | 0.063221 | 0.063221 | 0.0 | 0.89 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37341 | 0.37341 | 0.37341 | 0.0 | 5.24 Other | | 0.02525 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3582 ave 3582 max 3582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104684 ave 104684 max 104684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104684 Ave neighs/atom = 26.171 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.925493486219, Press = 135.91811524003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 144.60497 144.60497 -25.687561 -25.687561 329.44245 329.44245 2931830.1 2931830.1 56.182484 56.182484 17000 149.52177 149.52177 -22.333802 -22.333802 332.46626 332.46626 3446324.1 3446324.1 48.623774 48.623774 Loop time of 5.14248 on 1 procs for 1000 steps with 4000 atoms Performance: 16.801 ns/day, 1.428 hours/ns, 194.459 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5118 | 4.5118 | 4.5118 | 0.0 | 87.74 Neigh | 0.21431 | 0.21431 | 0.21431 | 0.0 | 4.17 Comm | 0.06694 | 0.06694 | 0.06694 | 0.0 | 1.30 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.31197 | 0.31197 | 0.31197 | 0.0 | 6.07 Other | | 0.0374 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3376 ave 3376 max 3376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89308 ave 89308 max 89308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89308 Ave neighs/atom = 22.327 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.860798629314, Press = 129.011652270541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 149.52177 149.52177 -22.333802 -22.333802 332.46626 332.46626 3446324.1 3446324.1 48.623774 48.623774 18000 153.01592 153.01592 -19.203915 -19.203915 333.17096 333.17096 4066596.7 4066596.7 42.776032 42.776032 Loop time of 4.67722 on 1 procs for 1000 steps with 4000 atoms Performance: 18.472 ns/day, 1.299 hours/ns, 213.802 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0307 | 4.0307 | 4.0307 | 0.0 | 86.18 Neigh | 0.23088 | 0.23088 | 0.23088 | 0.0 | 4.94 Comm | 0.060771 | 0.060771 | 0.060771 | 0.0 | 1.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3082 | 0.3082 | 0.3082 | 0.0 | 6.59 Other | | 0.04661 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75714 ave 75714 max 75714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75714 Ave neighs/atom = 18.9285 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943308119936, Press = 122.703689057856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 153.01592 153.01592 -19.203915 -19.203915 333.17096 333.17096 4066596.7 4066596.7 42.776032 42.776032 19000 157.32532 157.32532 -16.052199 -16.052199 335.41057 335.41057 4792168.5 4792168.5 35.746798 35.746798 Loop time of 6.39452 on 1 procs for 1000 steps with 4000 atoms Performance: 13.512 ns/day, 1.776 hours/ns, 156.384 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4344 | 5.4344 | 5.4344 | 0.0 | 84.99 Neigh | 0.34574 | 0.34574 | 0.34574 | 0.0 | 5.41 Comm | 0.073064 | 0.073064 | 0.073064 | 0.0 | 1.14 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.47701 | 0.47701 | 0.47701 | 0.0 | 7.46 Other | | 0.06422 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64330 ave 64330 max 64330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64330 Ave neighs/atom = 16.0825 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.989386300375, Press = 116.78463908161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.26 | 10.26 | 10.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 157.32532 157.32532 -16.052199 -16.052199 335.41057 335.41057 4792168.5 4792168.5 35.746798 35.746798 20000 159.29609 159.29609 -13.049785 -13.049785 333.41477 333.41477 5649771.8 5649771.8 31.585228 31.585228 Loop time of 3.44126 on 1 procs for 1000 steps with 4000 atoms Performance: 25.107 ns/day, 0.956 hours/ns, 290.591 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.881 | 2.881 | 2.881 | 0.0 | 83.72 Neigh | 0.19608 | 0.19608 | 0.19608 | 0.0 | 5.70 Comm | 0.042633 | 0.042633 | 0.042633 | 0.0 | 1.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.27669 | 0.27669 | 0.27669 | 0.0 | 8.04 Other | | 0.04486 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54820 ave 54820 max 54820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54820 Ave neighs/atom = 13.705 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.960217843856, Press = 111.275276738046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.29609 159.29609 -13.049785 -13.049785 333.41477 333.41477 5649771.8 5649771.8 31.585228 31.585228 21000 161.97729 161.97729 -11.274004 -11.274004 335.16637 335.16637 6656783.5 6656783.5 26.542786 26.542786 Loop time of 3.11356 on 1 procs for 1000 steps with 4000 atoms Performance: 27.750 ns/day, 0.865 hours/ns, 321.176 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6194 | 2.6194 | 2.6194 | 0.0 | 84.13 Neigh | 0.17437 | 0.17437 | 0.17437 | 0.0 | 5.60 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 1.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25452 | 0.25452 | 0.25452 | 0.0 | 8.17 Other | | 0.02307 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2550 ave 2550 max 2550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46296 ave 46296 max 46296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46296 Ave neighs/atom = 11.574 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966862005777, Press = 106.140140312505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.97729 161.97729 -11.274004 -11.274004 335.16637 335.16637 6656783.5 6656783.5 26.542786 26.542786 22000 162.18204 162.18204 -9.7427902 -9.7427902 332.60025 332.60025 7840989.2 7840989.2 22.813483 22.813483 Loop time of 2.7691 on 1 procs for 1000 steps with 4000 atoms Performance: 31.201 ns/day, 0.769 hours/ns, 361.128 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2943 | 2.2943 | 2.2943 | 0.0 | 82.86 Neigh | 0.13376 | 0.13376 | 0.13376 | 0.0 | 4.83 Comm | 0.04368 | 0.04368 | 0.04368 | 0.0 | 1.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.278 | 0.278 | 0.278 | 0.0 | 10.04 Other | | 0.01927 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39192 ave 39192 max 39192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39192 Ave neighs/atom = 9.798 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.92155546613, Press = 101.355178863839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 162.18204 162.18204 -9.7427902 -9.7427902 332.60025 332.60025 7840989.2 7840989.2 22.813483 22.813483 23000 164.88965 164.88965 -8.4327594 -8.4327594 335.30395 335.30395 9246186.6 9246186.6 19.344039 19.344039 Loop time of 4.06665 on 1 procs for 1000 steps with 4000 atoms Performance: 21.246 ns/day, 1.130 hours/ns, 245.903 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3312 | 3.3312 | 3.3312 | 0.0 | 81.91 Neigh | 0.2042 | 0.2042 | 0.2042 | 0.0 | 5.02 Comm | 0.075009 | 0.075009 | 0.075009 | 0.0 | 1.84 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.43801 | 0.43801 | 0.43801 | 0.0 | 10.77 Other | | 0.0182 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2255 ave 2255 max 2255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32964 ave 32964 max 32964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32964 Ave neighs/atom = 8.241 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.961843956444, Press = 96.9166861215268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 164.88965 164.88965 -8.4327594 -8.4327594 335.30395 335.30395 9246186.6 9246186.6 19.344039 19.344039 24000 164.18597 164.18597 -7.2033354 -7.2033354 331.56424 331.56424 10895473 10895473 16.306843 16.306843 Loop time of 5.05386 on 1 procs for 1000 steps with 4000 atoms Performance: 17.096 ns/day, 1.404 hours/ns, 197.869 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.091 | 4.091 | 4.091 | 0.0 | 80.95 Neigh | 0.26497 | 0.26497 | 0.26497 | 0.0 | 5.24 Comm | 0.025476 | 0.025476 | 0.025476 | 0.0 | 0.50 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.65378 | 0.65378 | 0.65378 | 0.0 | 12.94 Other | | 0.01859 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2126 ave 2126 max 2126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 6.995 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.00810757232, Press = 92.7742395979646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 164.18597 164.18597 -7.2033354 -7.2033354 331.56424 331.56424 10895473 10895473 16.306843 16.306843 25000 163.64778 163.64778 -6.1338016 -6.1338016 328.45398 328.45398 12824766 12824766 13.736995 13.736995 Loop time of 3.06056 on 1 procs for 1000 steps with 4000 atoms Performance: 28.230 ns/day, 0.850 hours/ns, 326.737 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2403 | 2.2403 | 2.2403 | 0.0 | 73.20 Neigh | 0.18396 | 0.18396 | 0.18396 | 0.0 | 6.01 Comm | 0.042331 | 0.042331 | 0.042331 | 0.0 | 1.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51145 | 0.51145 | 0.51145 | 0.0 | 16.71 Other | | 0.08245 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23932 ave 23932 max 23932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23932 Ave neighs/atom = 5.983 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897369965177, Press = 88.9059149358123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.64778 163.64778 -6.1338016 -6.1338016 328.45398 328.45398 12824766 12824766 13.736995 13.736995 26000 163.89761 163.89761 -5.1370417 -5.1370417 327.00899 327.00899 15096421 15096421 11.702181 11.702181 Loop time of 3.51816 on 1 procs for 1000 steps with 4000 atoms Performance: 24.558 ns/day, 0.977 hours/ns, 284.239 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7872 | 2.7872 | 2.7872 | 0.0 | 79.22 Neigh | 0.1555 | 0.1555 | 0.1555 | 0.0 | 4.42 Comm | 0.059553 | 0.059553 | 0.059553 | 0.0 | 1.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49778 | 0.49778 | 0.49778 | 0.0 | 14.15 Other | | 0.01813 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1877 ave 1877 max 1877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20494 ave 20494 max 20494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20494 Ave neighs/atom = 5.1235 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831643226143, Press = 85.3019633495518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 163.89761 163.89761 -5.1370417 -5.1370417 327.00899 327.00899 15096421 15096421 11.702181 11.702181 27000 167.52372 167.52372 -4.3132053 -4.3132053 332.43018 332.43018 17777789 17777789 10.155305 10.155305 Loop time of 2.10835 on 1 procs for 1000 steps with 4000 atoms Performance: 40.980 ns/day, 0.586 hours/ns, 474.304 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.586 | 1.586 | 1.586 | 0.0 | 75.22 Neigh | 0.11042 | 0.11042 | 0.11042 | 0.0 | 5.24 Comm | 0.08434 | 0.08434 | 0.08434 | 0.0 | 4.00 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.30993 | 0.30993 | 0.30993 | 0.0 | 14.70 Other | | 0.01762 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1779 ave 1779 max 1779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17306 ave 17306 max 17306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17306 Ave neighs/atom = 4.3265 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831754671396, Press = 81.9413029531524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.39 | 10.39 | 10.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 167.52372 167.52372 -4.3132053 -4.3132053 332.43018 332.43018 17777789 17777789 10.155305 10.155305 28000 168.50554 168.50554 -3.6291692 -3.6291692 333.00627 333.00627 20940960 20940960 8.6220237 8.6220237 Loop time of 1.51519 on 1 procs for 1000 steps with 4000 atoms Performance: 57.023 ns/day, 0.421 hours/ns, 659.985 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 71.09 Neigh | 0.0933 | 0.0933 | 0.0933 | 0.0 | 6.16 Comm | 0.034972 | 0.034972 | 0.034972 | 0.0 | 2.31 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.26608 | 0.26608 | 0.26608 | 0.0 | 17.56 Other | | 0.04365 | | | 2.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14712 Ave neighs/atom = 3.678 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841167937725, Press = 78.8018499076055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.42 | 10.42 | 10.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 168.50554 168.50554 -3.6291692 -3.6291692 333.00627 333.00627 20940960 20940960 8.6220237 8.6220237 29000 169.5889 169.5889 -3.1309645 -3.1309645 334.13829 334.13829 24631654 24631654 7.3510061 7.3510061 Loop time of 1.54408 on 1 procs for 1000 steps with 4000 atoms Performance: 55.956 ns/day, 0.429 hours/ns, 647.634 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 69.54 Neigh | 0.093229 | 0.093229 | 0.093229 | 0.0 | 6.04 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 1.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33704 | 0.33704 | 0.33704 | 0.0 | 21.83 Other | | 0.01788 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1579 ave 1579 max 1579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12486 ave 12486 max 12486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12486 Ave neighs/atom = 3.1215 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850469192314, Press = 75.8615042830883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.46 | 10.46 | 10.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 169.5889 169.5889 -3.1309645 -3.1309645 334.13829 334.13829 24631654 24631654 7.3510061 7.3510061 30000 172.36383 172.36383 -2.7468137 -2.7468137 338.76341 338.76341 28983630 28983630 6.3872873 6.3872873 Loop time of 1.69039 on 1 procs for 1000 steps with 4000 atoms Performance: 51.112 ns/day, 0.470 hours/ns, 591.579 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 64.21 Neigh | 0.15474 | 0.15474 | 0.15474 | 0.0 | 9.15 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 1.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.3822 | 0.3822 | 0.3822 | 0.0 | 22.61 Other | | 0.04858 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1486 ave 1486 max 1486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10620 Ave neighs/atom = 2.655 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892341839178, Press = 73.1103291128044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 172.36383 172.36383 -2.7468137 -2.7468137 338.76341 338.76341 28983630 28983630 6.3872873 6.3872873 31000 170.58968 170.58968 -2.5695925 -2.5695925 334.98836 334.98836 34090297 34090297 5.3342173 5.3342173 Loop time of 1.50381 on 1 procs for 1000 steps with 4000 atoms Performance: 57.454 ns/day, 0.418 hours/ns, 664.976 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0898 | 1.0898 | 1.0898 | 0.0 | 72.47 Neigh | 0.09866 | 0.09866 | 0.09866 | 0.0 | 6.56 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 1.74 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26458 | 0.26458 | 0.26458 | 0.0 | 17.59 Other | | 0.0246 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1414 ave 1414 max 1414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9048 ave 9048 max 9048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9048 Ave neighs/atom = 2.262 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.846954711435, Press = 70.5305995031487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 170.58968 170.58968 -2.5695925 -2.5695925 334.98836 334.98836 34090297 34090297 5.3342173 5.3342173 32000 166.94886 166.94886 -2.0759962 -2.0759962 326.99005 326.99005 40068968 40068968 4.4965319 4.4965319 Loop time of 1.12262 on 1 procs for 1000 steps with 4000 atoms Performance: 76.963 ns/day, 0.312 hours/ns, 890.775 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74836 | 0.74836 | 0.74836 | 0.0 | 66.66 Neigh | 0.072993 | 0.072993 | 0.072993 | 0.0 | 6.50 Comm | 0.017959 | 0.017959 | 0.017959 | 0.0 | 1.60 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26729 | 0.26729 | 0.26729 | 0.0 | 23.81 Other | | 0.01598 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7702 ave 7702 max 7702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7702 Ave neighs/atom = 1.9255 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817705999909, Press = 68.1090214071048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.59 | 10.59 | 10.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 166.94886 166.94886 -2.0759962 -2.0759962 326.99005 326.99005 40068968 40068968 4.4965319 4.4965319 33000 170.37701 170.37701 -1.772137 -1.772137 333.03419 333.03419 47058236 47058236 3.8695183 3.8695183 Loop time of 1.12708 on 1 procs for 1000 steps with 4000 atoms Performance: 76.658 ns/day, 0.313 hours/ns, 887.247 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70597 | 0.70597 | 0.70597 | 0.0 | 62.64 Neigh | 0.09533 | 0.09533 | 0.09533 | 0.0 | 8.46 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 2.57 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28176 | 0.28176 | 0.28176 | 0.0 | 25.00 Other | | 0.01497 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1285 ave 1285 max 1285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6526 ave 6526 max 6526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6526 Ave neighs/atom = 1.6315 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.76903152411, Press = 65.8336292935054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 170.37701 170.37701 -1.772137 -1.772137 333.03419 333.03419 47058236 47058236 3.8695183 3.8695183 34000 171.23796 171.23796 -1.4110468 -1.4110468 334.00121 334.00121 55316896 55316896 3.3474797 3.3474797 Loop time of 1.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 78.567 ns/day, 0.305 hours/ns, 909.341 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 62.67 Neigh | 0.111 | 0.111 | 0.111 | 0.0 | 10.09 Comm | 0.016584 | 0.016584 | 0.016584 | 0.0 | 1.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26794 | 0.26794 | 0.26794 | 0.0 | 24.36 Other | | 0.015 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5688 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5688 Ave neighs/atom = 1.422 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764755726743, Press = 63.6945657564502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.73 | 10.73 | 10.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 171.23796 171.23796 -1.4110468 -1.4110468 334.00121 334.00121 55316896 55316896 3.3474797 3.3474797 35000 172.3109 172.3109 -1.1845095 -1.1845095 335.63863 335.63863 64996778 64996778 2.8207874 2.8207874 Loop time of 1.18669 on 1 procs for 1000 steps with 4000 atoms Performance: 72.808 ns/day, 0.330 hours/ns, 842.683 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66664 | 0.66664 | 0.66664 | 0.0 | 56.18 Neigh | 0.10055 | 0.10055 | 0.10055 | 0.0 | 8.47 Comm | 0.028493 | 0.028493 | 0.028493 | 0.0 | 2.40 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3546 | 0.3546 | 0.3546 | 0.0 | 29.88 Other | | 0.03636 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1150 ave 1150 max 1150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4872 ave 4872 max 4872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4872 Ave neighs/atom = 1.218 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.780543234844, Press = 61.6798958723233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.3109 172.3109 -1.1845095 -1.1845095 335.63863 335.63863 64996778 64996778 2.8207874 2.8207874 36000 172.42212 172.42212 -1.004146 -1.004146 335.50487 335.50487 76346568 76346568 2.403387 2.403387 Loop time of 1.21366 on 1 procs for 1000 steps with 4000 atoms Performance: 71.190 ns/day, 0.337 hours/ns, 823.957 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75661 | 0.75661 | 0.75661 | 0.0 | 62.34 Neigh | 0.098829 | 0.098829 | 0.098829 | 0.0 | 8.14 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 3.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29771 | 0.29771 | 0.29771 | 0.0 | 24.53 Other | | 0.01685 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4144 Ave neighs/atom = 1.036 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.820419628141, Press = 59.7802625579192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.9 | 10.9 | 10.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 172.42212 172.42212 -1.004146 -1.004146 335.50487 335.50487 76346568 76346568 2.403387 2.403387 37000 174.66772 174.66772 -0.91765767 -0.91765767 339.68182 339.68182 89637967 89637967 2.0859841 2.0859841 Loop time of 0.956612 on 1 procs for 1000 steps with 4000 atoms Performance: 90.319 ns/day, 0.266 hours/ns, 1045.356 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54795 | 0.54795 | 0.54795 | 0.0 | 57.28 Neigh | 0.081584 | 0.081584 | 0.081584 | 0.0 | 8.53 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 1.66 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28331 | 0.28331 | 0.28331 | 0.0 | 29.62 Other | | 0.02784 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3516 Ave neighs/atom = 0.879 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.822037447162, Press = 57.9869322855657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 174.66772 174.66772 -0.91765767 -0.91765767 339.68182 339.68182 89637967 89637967 2.0859841 2.0859841 38000 168.29569 168.29569 -0.72903696 -0.72903696 326.9898 326.9898 1.0524874e+08 1.0524874e+08 1.7149167 1.7149167 Loop time of 0.944445 on 1 procs for 1000 steps with 4000 atoms Performance: 91.482 ns/day, 0.262 hours/ns, 1058.823 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52692 | 0.52692 | 0.52692 | 0.0 | 55.79 Neigh | 0.11474 | 0.11474 | 0.11474 | 0.0 | 12.15 Comm | 0.029305 | 0.029305 | 0.029305 | 0.0 | 3.10 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.24409 | 0.24409 | 0.24409 | 0.0 | 25.85 Other | | 0.02933 | | | 3.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2976 Ave neighs/atom = 0.744 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.842206233111, Press = 56.2921651848216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 168.29569 168.29569 -0.72903696 -0.72903696 326.9898 326.9898 1.0524874e+08 1.0524874e+08 1.7149167 1.7149167 39000 170.45233 170.45233 -0.61791314 -0.61791314 330.94699 330.94699 1.2347397e+08 1.2347397e+08 1.4765751 1.4765751 Loop time of 1.05203 on 1 procs for 1000 steps with 4000 atoms Performance: 82.127 ns/day, 0.292 hours/ns, 950.541 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59723 | 0.59723 | 0.59723 | 0.0 | 56.77 Neigh | 0.12826 | 0.12826 | 0.12826 | 0.0 | 12.19 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 1.45 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2832 | 0.2832 | 0.2832 | 0.0 | 26.92 Other | | 0.02807 | | | 2.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 933 ave 933 max 933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558 Ave neighs/atom = 0.6395 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818447129627, Press = 54.688510323409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.29 | 11.29 | 11.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 170.45233 170.45233 -0.61791314 -0.61791314 330.94699 330.94699 1.2347397e+08 1.2347397e+08 1.4765751 1.4765751 40000 171.58519 171.58519 -0.54115643 -0.54115643 332.99008 332.99008 1.448208e+08 1.448208e+08 1.2635325 1.2635325 Loop time of 1.11283 on 1 procs for 1000 steps with 4000 atoms Performance: 77.640 ns/day, 0.309 hours/ns, 898.610 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62497 | 0.62497 | 0.62497 | 0.0 | 56.16 Neigh | 0.13775 | 0.13775 | 0.13775 | 0.0 | 12.38 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3177 | 0.3177 | 0.3177 | 0.0 | 28.55 Other | | 0.0163 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2114 Ave neighs/atom = 0.5285 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.807589615097, Press = 53.1694630246975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 171.58519 171.58519 -0.54115643 -0.54115643 332.99008 332.99008 1.448208e+08 1.448208e+08 1.2635325 1.2635325 41000 171.62626 171.62626 -0.5242226 -0.5242226 333.03678 333.03678 1.6984216e+08 1.6984216e+08 1.0801153 1.0801153 Loop time of 0.975163 on 1 procs for 1000 steps with 4000 atoms Performance: 88.601 ns/day, 0.271 hours/ns, 1025.470 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54687 | 0.54687 | 0.54687 | 0.0 | 56.08 Neigh | 0.10872 | 0.10872 | 0.10872 | 0.0 | 11.15 Comm | 0.015953 | 0.015953 | 0.015953 | 0.0 | 1.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.26678 | 0.26678 | 0.26678 | 0.0 | 27.36 Other | | 0.03679 | | | 3.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1816 Ave neighs/atom = 0.454 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.808497539257, Press = 51.7290302240761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 171.62626 171.62626 -0.5242226 -0.5242226 333.03678 333.03678 1.6984216e+08 1.6984216e+08 1.0801153 1.0801153 42000 173.16934 173.16934 -0.4279942 -0.4279942 335.83581 335.83581 1.9912822e+08 1.9912822e+08 0.93083884 0.93083884 Loop time of 0.886424 on 1 procs for 1000 steps with 4000 atoms Performance: 97.470 ns/day, 0.246 hours/ns, 1128.128 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45799 | 0.45799 | 0.45799 | 0.0 | 51.67 Neigh | 0.1137 | 0.1137 | 0.1137 | 0.0 | 12.83 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 1.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27225 | 0.27225 | 0.27225 | 0.0 | 30.71 Other | | 0.02663 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1564 ave 1564 max 1564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1564 Ave neighs/atom = 0.391 Neighbor list builds = 53 Dangerous builds = 0 if "${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 199128217.848505 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:06:29