# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.580486714839936*${_u_distance} variable latticeconst_converted equal 5.580486714839936*1 lattice fcc ${latticeconst_converted} lattice fcc 5.58048671483994 Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (55.804867 55.804867 55.804867) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.031 seconds variable mass_converted equal 40.078*${_u_mass} variable mass_converted equal 40.078*1 kim_interactions Ca #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_000 pair_coeff * * Ca #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 40.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 173786.579609503 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 173786.579609503/(1*1*${_u_distance}) variable V0_metal equal 173786.579609503/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 173786.579609503*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 173786.579609503 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7198.1292 -7198.1292 -7360 -7360 313.15 313.15 173786.58 173786.58 994.88013 994.88013 1000 -7048.0713 -7048.0713 -7214.6045 -7214.6045 322.16972 322.16972 178353.12 178353.12 -255.47115 -255.47115 Loop time of 73.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.410 hours/ns, 13.610 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.954 | 72.954 | 72.954 | 0.0 | 99.29 Neigh | 0.10594 | 0.10594 | 0.10594 | 0.0 | 0.14 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 0.04 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.30849 | 0.30849 | 0.30849 | 0.0 | 0.42 Other | | 0.07693 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195040.0 ave 195040 max 195040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195040 Ave neighs/atom = 48.760000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7048.0713 -7048.0713 -7214.6045 -7214.6045 322.16972 322.16972 178353.12 178353.12 -255.47115 -255.47115 2000 -7050.8347 -7050.8347 -7209.6261 -7209.6261 307.19281 307.19281 178138.22 178138.22 -19.835309 -19.835309 Loop time of 68.978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.161 hours/ns, 14.497 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.618 | 68.618 | 68.618 | 0.0 | 99.48 Neigh | 0.094543 | 0.094543 | 0.094543 | 0.0 | 0.14 Comm | 0.027523 | 0.027523 | 0.027523 | 0.0 | 0.04 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.22085 | 0.22085 | 0.22085 | 0.0 | 0.32 Other | | 0.01686 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195686.0 ave 195686 max 195686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195686 Ave neighs/atom = 48.921500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7050.8347 -7050.8347 -7209.6261 -7209.6261 307.19281 307.19281 178138.22 178138.22 -19.835309 -19.835309 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 Loop time of 63.2428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.567 hours/ns, 15.812 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.891 | 62.891 | 62.891 | 0.0 | 99.44 Neigh | 0.068306 | 0.068306 | 0.068306 | 0.0 | 0.11 Comm | 0.027222 | 0.027222 | 0.027222 | 0.0 | 0.04 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.23998 | 0.23998 | 0.23998 | 0.0 | 0.38 Other | | 0.01657 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196030.0 ave 196030 max 196030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196030 Ave neighs/atom = 49.007500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7057.7265 -7057.7265 -7212.7393 -7212.7393 299.88281 299.88281 177871.48 177871.48 179.49079 179.49079 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 Loop time of 65.0874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.698 | 64.698 | 64.698 | 0.0 | 99.40 Neigh | 0.10828 | 0.10828 | 0.10828 | 0.0 | 0.17 Comm | 0.04741 | 0.04741 | 0.04741 | 0.0 | 0.07 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.21692 | 0.21692 | 0.21692 | 0.0 | 0.33 Other | | 0.01691 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195570.0 ave 195570 max 195570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195570 Ave neighs/atom = 48.892500 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7044.9643 -7044.9643 -7211.0757 -7211.0757 321.35394 321.35394 178202.46 178202.46 -53.277059 -53.277059 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 Loop time of 64.5611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.934 hours/ns, 15.489 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.08 | 64.08 | 64.08 | 0.0 | 99.25 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.21 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.30216 | 0.30216 | 0.30216 | 0.0 | 0.47 Other | | 0.01697 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195902.0 ave 195902 max 195902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195902 Ave neighs/atom = 48.975500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.397161694004, Press = 41.0759922268287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7054.1359 -7054.1359 -7221.1719 -7221.1719 323.14246 323.14246 177945.55 177945.55 -10.604505 -10.604505 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 Loop time of 65.2059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.866 | 64.866 | 64.866 | 0.0 | 99.48 Neigh | 0.071503 | 0.071503 | 0.071503 | 0.0 | 0.11 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20432 | 0.20432 | 0.20432 | 0.0 | 0.31 Other | | 0.03681 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195242.0 ave 195242 max 195242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195242 Ave neighs/atom = 48.810500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.741944128376, Press = -0.78792069860199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7048.1403 -7048.1403 -7212.9155 -7212.9155 318.76875 318.76875 178287.76 178287.76 -198.4757 -198.4757 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 Loop time of 63.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.525 hours/ns, 15.850 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.687 | 62.687 | 62.687 | 0.0 | 99.36 Neigh | 0.095712 | 0.095712 | 0.095712 | 0.0 | 0.15 Comm | 0.046862 | 0.046862 | 0.046862 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.38 Other | | 0.01686 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196244.0 ave 196244 max 196244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196244 Ave neighs/atom = 49.061000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903952446731, Press = 9.51283319352967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7052.0633 -7052.0633 -7212.9329 -7212.9329 311.21311 311.21311 177975.92 177975.92 64.150149 64.150149 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 Loop time of 62.102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.251 hours/ns, 16.103 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.702 | 61.702 | 61.702 | 0.0 | 99.36 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.20 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22429 | 0.22429 | 0.22429 | 0.0 | 0.36 Other | | 0.01719 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195916.0 ave 195916 max 195916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195916 Ave neighs/atom = 48.979000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.255278973212, Press = -2.11507814179432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7048.02 -7048.02 -7213.1271 -7213.1271 319.41084 319.41084 177652.41 177652.41 422.18553 422.18553 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 Loop time of 58.7354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.315 hours/ns, 17.025 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.358 | 58.358 | 58.358 | 0.0 | 99.36 Neigh | 0.071775 | 0.071775 | 0.071775 | 0.0 | 0.12 Comm | 0.027252 | 0.027252 | 0.027252 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26163 | 0.26163 | 0.26163 | 0.0 | 0.45 Other | | 0.01669 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195606.0 ave 195606 max 195606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195606 Ave neighs/atom = 48.901500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791212548791, Press = -0.0178208134558175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7052.8912 -7052.8912 -7215.0299 -7215.0299 313.66849 313.66849 178345.4 178345.4 -324.09343 -324.09343 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 Loop time of 61.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.023 hours/ns, 16.318 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.831 | 60.831 | 60.831 | 0.0 | 99.26 Neigh | 0.077626 | 0.077626 | 0.077626 | 0.0 | 0.13 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.54 Other | | 0.01659 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195946.0 ave 195946 max 195946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195946 Ave neighs/atom = 48.986500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.7722471816, Press = 2.22057901224043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7059.5813 -7059.5813 -7218.6189 -7218.6189 307.66907 307.66907 177870.76 177870.76 64.405156 64.405156 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 Loop time of 59.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.542 hours/ns, 16.793 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.12 | 59.12 | 59.12 | 0.0 | 99.28 Neigh | 0.081737 | 0.081737 | 0.081737 | 0.0 | 0.14 Comm | 0.047076 | 0.047076 | 0.047076 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24491 | 0.24491 | 0.24491 | 0.0 | 0.41 Other | | 0.05691 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195510.0 ave 195510 max 195510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195510 Ave neighs/atom = 48.877500 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.621691284444, Press = 0.237434161267415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7049.7842 -7049.7842 -7214.9885 -7214.9885 319.59892 319.59892 178020.75 178020.75 24.963951 24.963951 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 Loop time of 61.2173 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.005 hours/ns, 16.335 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.84 | 60.84 | 60.84 | 0.0 | 99.38 Neigh | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.18 Comm | 0.047259 | 0.047259 | 0.047259 | 0.0 | 0.08 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.33 Other | | 0.01687 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195604.0 ave 195604 max 195604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195604 Ave neighs/atom = 48.901000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.828984921529, Press = 0.601767265852042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7050.22 -7050.22 -7213.7637 -7213.7637 316.38644 316.38644 178123.52 178123.52 -71.390439 -71.390439 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536431 -74.536431 Loop time of 55.5467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.430 hours/ns, 18.003 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.156 | 55.156 | 55.156 | 0.0 | 99.30 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 0.19 Comm | 0.047486 | 0.047486 | 0.047486 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.20216 | 0.20216 | 0.20216 | 0.0 | 0.36 Other | | 0.03677 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195722.0 ave 195722 max 195722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195722 Ave neighs/atom = 48.930500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.613836220654, Press = 0.176762832256679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7053.0683 -7053.0683 -7214.7948 -7214.7948 312.87076 312.87076 178128.39 178128.39 -74.536431 -74.536431 14000 -7048.2569 -7048.2569 -7213.2476 -7213.2476 319.18556 319.18556 178314.44 178314.44 -224.70681 -224.70681 Loop time of 56.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.585 hours/ns, 17.823 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.764 | 55.764 | 55.764 | 0.0 | 99.39 Neigh | 0.074491 | 0.074491 | 0.074491 | 0.0 | 0.13 Comm | 0.027379 | 0.027379 | 0.027379 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.36 Other | | 0.03685 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195638.0 ave 195638 max 195638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195638 Ave neighs/atom = 48.909500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.551852533224, Press = 1.14490150861919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7048.2569 -7048.2569 -7213.2476 -7213.2476 319.18556 319.18556 178314.44 178314.44 -224.70681 -224.70681 15000 -7054.4365 -7054.4365 -7215.1477 -7215.1477 310.9067 310.9067 177769.86 177769.86 224.94125 224.94125 Loop time of 53.7824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.940 hours/ns, 18.593 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.443 | 53.443 | 53.443 | 0.0 | 99.37 Neigh | 0.093242 | 0.093242 | 0.093242 | 0.0 | 0.17 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18211 | 0.18211 | 0.18211 | 0.0 | 0.34 Other | | 0.03684 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196236.0 ave 196236 max 196236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196236 Ave neighs/atom = 49.059000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.476098154614, Press = 1.12988892498939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7054.4365 -7054.4365 -7215.1477 -7215.1477 310.9067 310.9067 177769.86 177769.86 224.94125 224.94125 16000 -7050.9315 -7050.9315 -7211.6668 -7211.6668 310.95324 310.95324 178301.94 178301.94 -223.03969 -223.03969 Loop time of 68.6435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.068 hours/ns, 14.568 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.224 | 68.224 | 68.224 | 0.0 | 99.39 Neigh | 0.07466 | 0.07466 | 0.07466 | 0.0 | 0.11 Comm | 0.087355 | 0.087355 | 0.087355 | 0.0 | 0.13 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22084 | 0.22084 | 0.22084 | 0.0 | 0.32 Other | | 0.03675 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195910.0 ave 195910 max 195910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195910 Ave neighs/atom = 48.977500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.429368809409, Press = -0.970945121260437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7050.9315 -7050.9315 -7211.6668 -7211.6668 310.95324 310.95324 178301.94 178301.94 -223.03969 -223.03969 17000 -7056.0935 -7056.0935 -7214.6763 -7214.6763 306.78921 306.78921 178088.09 178088.09 -51.371298 -51.371298 Loop time of 70.9257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.473 | 70.473 | 70.473 | 0.0 | 99.36 Neigh | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.16 Comm | 0.039868 | 0.039868 | 0.039868 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 0.37 Other | | 0.03699 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196294.0 ave 196294 max 196294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196294 Ave neighs/atom = 49.073500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.468497510608, Press = 1.7133572001156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7056.0935 -7056.0935 -7214.6763 -7214.6763 306.78921 306.78921 178088.09 178088.09 -51.371298 -51.371298 18000 -7048.3071 -7048.3071 -7213.9747 -7213.9747 320.4952 320.4952 178011.74 178011.74 69.221208 69.221208 Loop time of 70.2756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.521 hours/ns, 14.230 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.854 | 69.854 | 69.854 | 0.0 | 99.40 Neigh | 0.1355 | 0.1355 | 0.1355 | 0.0 | 0.19 Comm | 0.047018 | 0.047018 | 0.047018 | 0.0 | 0.07 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 0.32 Other | | 0.01672 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195432.0 ave 195432 max 195432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195432 Ave neighs/atom = 48.858000 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.501943559228, Press = 0.222923933132009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7048.3071 -7048.3071 -7213.9747 -7213.9747 320.4952 320.4952 178011.74 178011.74 69.221208 69.221208 19000 -7054.9935 -7054.9935 -7216.1806 -7216.1806 311.82744 311.82744 178156.37 178156.37 -151.90513 -151.90513 Loop time of 68.3149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.265 ns/day, 18.976 hours/ns, 14.638 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.802 | 67.802 | 67.802 | 0.0 | 99.25 Neigh | 0.085791 | 0.085791 | 0.085791 | 0.0 | 0.13 Comm | 0.098775 | 0.098775 | 0.098775 | 0.0 | 0.14 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.29209 | 0.29209 | 0.29209 | 0.0 | 0.43 Other | | 0.03665 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195452.0 ave 195452 max 195452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195452 Ave neighs/atom = 48.863000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.516475051421, Press = -0.0829090439358995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7054.9935 -7054.9935 -7216.1806 -7216.1806 311.82744 311.82744 178156.37 178156.37 -151.90513 -151.90513 20000 -7049.3929 -7049.3929 -7212.6002 -7212.6002 315.73569 315.73569 178096.05 178096.05 -11.428594 -11.428594 Loop time of 69.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.427 hours/ns, 14.298 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.406 | 69.406 | 69.406 | 0.0 | 99.24 Neigh | 0.10205 | 0.10205 | 0.10205 | 0.0 | 0.15 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.38683 | 0.38683 | 0.38683 | 0.0 | 0.55 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195886.0 ave 195886 max 195886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195886 Ave neighs/atom = 48.971500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.415304750686, Press = 0.651978038713772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7049.3929 -7049.3929 -7212.6002 -7212.6002 315.73569 315.73569 178096.05 178096.05 -11.428594 -11.428594 21000 -7055.2427 -7055.2427 -7217.5797 -7217.5797 314.05195 314.05195 177750.18 177750.18 219.14182 219.14182 Loop time of 64.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.972 hours/ns, 15.456 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.124 | 64.124 | 64.124 | 0.0 | 99.11 Neigh | 0.12394 | 0.12394 | 0.12394 | 0.0 | 0.19 Comm | 0.047191 | 0.047191 | 0.047191 | 0.0 | 0.07 Output | 6.34e-05 | 6.34e-05 | 6.34e-05 | 0.0 | 0.00 Modify | 0.34695 | 0.34695 | 0.34695 | 0.0 | 0.54 Other | | 0.0568 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196068.0 ave 196068 max 196068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196068 Ave neighs/atom = 49.017000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.365761412843, Press = 0.240786968555315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7055.2427 -7055.2427 -7217.5797 -7217.5797 314.05195 314.05195 177750.18 177750.18 219.14182 219.14182 22000 -7052.8888 -7052.8888 -7212.2306 -7212.2306 308.25745 308.25745 178366.42 178366.42 -301.07758 -301.07758 Loop time of 70.7498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.653 hours/ns, 14.134 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.287 | 70.287 | 70.287 | 0.0 | 99.35 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.19 Comm | 0.027181 | 0.027181 | 0.027181 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26729 | 0.26729 | 0.26729 | 0.0 | 0.38 Other | | 0.03701 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195828.0 ave 195828 max 195828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195828 Ave neighs/atom = 48.957000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.440199373363, Press = -0.174260878575588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7052.8888 -7052.8888 -7212.2306 -7212.2306 308.25745 308.25745 178366.42 178366.42 -301.07758 -301.07758 23000 -7049.1614 -7049.1614 -7210.4271 -7210.4271 311.97952 311.97952 178111.57 178111.57 5.7891429 5.7891429 Loop time of 71.9147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.976 hours/ns, 13.905 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.475 | 71.475 | 71.475 | 0.0 | 99.39 Neigh | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.19 Comm | 0.04709 | 0.04709 | 0.04709 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22203 | 0.22203 | 0.22203 | 0.0 | 0.31 Other | | 0.0367 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196132.0 ave 196132 max 196132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196132 Ave neighs/atom = 49.033000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.545612066362, Press = 1.05010587220363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7049.1614 -7049.1614 -7210.4271 -7210.4271 311.97952 311.97952 178111.57 178111.57 5.7891429 5.7891429 24000 -7046.8641 -7046.8641 -7212.0332 -7212.0332 319.53072 319.53072 177922.86 177922.86 187.15221 187.15221 Loop time of 67.2527 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.681 hours/ns, 14.869 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.734 | 66.734 | 66.734 | 0.0 | 99.23 Neigh | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.20 Comm | 0.047199 | 0.047199 | 0.047199 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.30353 | 0.30353 | 0.30353 | 0.0 | 0.45 Other | | 0.03672 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195362.0 ave 195362 max 195362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195362 Ave neighs/atom = 48.840500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.533574627093, Press = -0.0414702861439619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7046.8641 -7046.8641 -7212.0332 -7212.0332 319.53072 319.53072 177922.86 177922.86 187.15221 187.15221 25000 -7055.7697 -7055.7697 -7215.0415 -7215.0415 308.12211 308.12211 178129.71 178129.71 -106.60377 -106.60377 Loop time of 65.9566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.321 hours/ns, 15.161 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.559 | 65.559 | 65.559 | 0.0 | 99.40 Neigh | 0.091089 | 0.091089 | 0.091089 | 0.0 | 0.14 Comm | 0.02718 | 0.02718 | 0.02718 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26267 | 0.26267 | 0.26267 | 0.0 | 0.40 Other | | 0.01667 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195786.0 ave 195786 max 195786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195786 Ave neighs/atom = 48.946500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.518133315896, Press = 0.00568468031408814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7055.7697 -7055.7697 -7215.0415 -7215.0415 308.12211 308.12211 178129.71 178129.71 -106.60377 -106.60377 26000 -7050.14 -7050.14 -7211.3959 -7211.3959 311.96064 311.96064 178171.85 178171.85 -63.032275 -63.032275 Loop time of 63.015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.504 hours/ns, 15.869 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.591 | 62.591 | 62.591 | 0.0 | 99.33 Neigh | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.17 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.39 Other | | 0.01661 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195502.0 ave 195502 max 195502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195502 Ave neighs/atom = 48.875500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.459155709137, Press = 0.329354723750005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7050.14 -7050.14 -7211.3959 -7211.3959 311.96064 311.96064 178171.85 178171.85 -63.032275 -63.032275 27000 -7054.0009 -7054.0009 -7216.5845 -7216.5845 314.52886 314.52886 177935.07 177935.07 60.785149 60.785149 Loop time of 62.4614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.350 hours/ns, 16.010 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.06 | 62.06 | 62.06 | 0.0 | 99.36 Neigh | 0.089913 | 0.089913 | 0.089913 | 0.0 | 0.14 Comm | 0.027213 | 0.027213 | 0.027213 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22732 | 0.22732 | 0.22732 | 0.0 | 0.36 Other | | 0.05683 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195930.0 ave 195930 max 195930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195930 Ave neighs/atom = 48.982500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.421610126161, Press = 0.0772406496704088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7054.0009 -7054.0009 -7216.5845 -7216.5845 314.52886 314.52886 177935.07 177935.07 60.785149 60.785149 28000 -7054.8943 -7054.8943 -7217.2639 -7217.2639 314.11501 314.11501 178095.92 178095.92 -117.80418 -117.80418 Loop time of 62.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.389 ns/day, 17.281 hours/ns, 16.075 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.777 | 61.777 | 61.777 | 0.0 | 99.30 Neigh | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.20 Comm | 0.027344 | 0.027344 | 0.027344 | 0.0 | 0.04 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.24287 | 0.24287 | 0.24287 | 0.0 | 0.39 Other | | 0.03704 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195614.0 ave 195614 max 195614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195614 Ave neighs/atom = 48.903500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.472888636344, Press = -0.0434876646298703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7054.8943 -7054.8943 -7217.2639 -7217.2639 314.11501 314.11501 178095.92 178095.92 -117.80418 -117.80418 29000 -7049.4543 -7049.4543 -7210.5926 -7210.5926 311.73298 311.73298 178019.12 178019.12 94.675481 94.675481 Loop time of 60.8293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.897 hours/ns, 16.439 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.446 | 60.446 | 60.446 | 0.0 | 99.37 Neigh | 0.13063 | 0.13063 | 0.13063 | 0.0 | 0.21 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.20851 | 0.20851 | 0.20851 | 0.0 | 0.34 Other | | 0.01678 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195894.0 ave 195894 max 195894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195894 Ave neighs/atom = 48.973500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.418576637398, Press = 0.51904277902429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7049.4543 -7049.4543 -7210.5926 -7210.5926 311.73298 311.73298 178019.12 178019.12 94.675481 94.675481 30000 -7052.9489 -7052.9489 -7213.4665 -7213.4665 310.53212 310.53212 177945.68 177945.68 99.593791 99.593791 Loop time of 62.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.289 hours/ns, 16.067 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.813 | 61.813 | 61.813 | 0.0 | 99.31 Neigh | 0.09426 | 0.09426 | 0.09426 | 0.0 | 0.15 Comm | 0.027986 | 0.027986 | 0.027986 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.28843 | 0.28843 | 0.28843 | 0.0 | 0.46 Other | | 0.01686 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195774.0 ave 195774 max 195774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195774 Ave neighs/atom = 48.943500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.45760509423, Press = -0.250339564856222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7052.9489 -7052.9489 -7213.4665 -7213.4665 310.53212 310.53212 177945.68 177945.68 99.593791 99.593791 31000 -7052.3779 -7052.3779 -7214.722 -7214.722 314.06581 314.06581 178333.9 178333.9 -311.35766 -311.35766 Loop time of 58.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.257 hours/ns, 17.086 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.056 | 58.056 | 58.056 | 0.0 | 99.20 Neigh | 0.14253 | 0.14253 | 0.14253 | 0.0 | 0.24 Comm | 0.04936 | 0.04936 | 0.04936 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24167 | 0.24167 | 0.24167 | 0.0 | 0.41 Other | | 0.03688 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195816.0 ave 195816 max 195816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195816 Ave neighs/atom = 48.954000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.446082244739, Press = 0.321985591847281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7052.3779 -7052.3779 -7214.722 -7214.722 314.06581 314.06581 178333.9 178333.9 -311.35766 -311.35766 32000 -7050.0075 -7050.0075 -7211.042 -7211.042 311.53223 311.53223 177791.9 177791.9 308.71109 308.71109 Loop time of 58.2725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.187 hours/ns, 17.161 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.861 | 57.861 | 57.861 | 0.0 | 99.29 Neigh | 0.09327 | 0.09327 | 0.09327 | 0.0 | 0.16 Comm | 0.046961 | 0.046961 | 0.046961 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.25509 | 0.25509 | 0.25509 | 0.0 | 0.44 Other | | 0.01663 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195918.0 ave 195918 max 195918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195918 Ave neighs/atom = 48.979500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.500501442813, Press = 0.401891582886186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7050.0075 -7050.0075 -7211.042 -7211.042 311.53223 311.53223 177791.9 177791.9 308.71109 308.71109 33000 -7054.232 -7054.232 -7213.8917 -7213.8917 308.87257 308.87257 178047.69 178047.69 -23.310268 -23.310268 Loop time of 58.9082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.467 ns/day, 16.363 hours/ns, 16.976 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.506 | 58.506 | 58.506 | 0.0 | 99.32 Neigh | 0.099161 | 0.099161 | 0.099161 | 0.0 | 0.17 Comm | 0.047123 | 0.047123 | 0.047123 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.2392 | 0.2392 | 0.2392 | 0.0 | 0.41 Other | | 0.01681 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195482.0 ave 195482 max 195482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195482 Ave neighs/atom = 48.870500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.530167129277, Press = -0.323790044033036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7054.232 -7054.232 -7213.8917 -7213.8917 308.87257 308.87257 178047.69 178047.69 -23.310268 -23.310268 34000 -7047.9203 -7047.9203 -7211.2895 -7211.2895 316.04886 316.04886 178464.23 178464.23 -313.58298 -313.58298 Loop time of 56.4062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.668 hours/ns, 17.729 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.056 | 56.056 | 56.056 | 0.0 | 99.38 Neigh | 0.10356 | 0.10356 | 0.10356 | 0.0 | 0.18 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.36 Other | | 0.0167 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195570.0 ave 195570 max 195570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195570 Ave neighs/atom = 48.892500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.602033564071, Press = 0.367689275718635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7047.9203 -7047.9203 -7211.2895 -7211.2895 316.04886 316.04886 178464.23 178464.23 -313.58298 -313.58298 35000 -7048.2085 -7048.2085 -7211.3209 -7211.3209 315.55189 315.55189 177844.71 177844.71 286.00826 286.00826 Loop time of 55.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.432 hours/ns, 18.001 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.13 | 55.13 | 55.13 | 0.0 | 99.24 Neigh | 0.090229 | 0.090229 | 0.090229 | 0.0 | 0.16 Comm | 0.027056 | 0.027056 | 0.027056 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22992 | 0.22992 | 0.22992 | 0.0 | 0.41 Other | | 0.07676 | | | 0.14 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195470.0 ave 195470 max 195470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195470 Ave neighs/atom = 48.867500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.606535197541, Press = 0.330318163121682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7048.2085 -7048.2085 -7211.3209 -7211.3209 315.55189 315.55189 177844.71 177844.71 286.00826 286.00826 36000 -7052.6441 -7052.6441 -7214.4463 -7214.4463 313.01731 313.01731 178017.03 178017.03 59.6933 59.6933 Loop time of 54.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.017 hours/ns, 18.497 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.713 | 53.713 | 53.713 | 0.0 | 99.35 Neigh | 0.092463 | 0.092463 | 0.092463 | 0.0 | 0.17 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.21315 | 0.21315 | 0.21315 | 0.0 | 0.39 Other | | 0.01674 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195478.0 ave 195478 max 195478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195478 Ave neighs/atom = 48.869500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.617637462905, Press = -0.15887541358069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7052.6441 -7052.6441 -7214.4463 -7214.4463 313.01731 313.01731 178017.03 178017.03 59.6933 59.6933 37000 -7053.9446 -7053.9446 -7213.402 -7213.402 308.4812 308.4812 178102.63 178102.63 -51.243533 -51.243533 Loop time of 53.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.850 hours/ns, 18.705 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.173 | 53.173 | 53.173 | 0.0 | 99.46 Neigh | 0.061546 | 0.061546 | 0.061546 | 0.0 | 0.12 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1823 | 0.1823 | 0.1823 | 0.0 | 0.34 Other | | 0.01667 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195616.0 ave 195616 max 195616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195616 Ave neighs/atom = 48.904000 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.646787030346, Press = 0.113128459472752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7053.9446 -7053.9446 -7213.402 -7213.402 308.4812 308.4812 178102.63 178102.63 -51.243533 -51.243533 38000 -7045.0928 -7045.0928 -7208.2414 -7208.2414 315.622 315.622 178106.59 178106.59 102.46308 102.46308 Loop time of 51.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.498 | 51.498 | 51.498 | 0.0 | 99.38 Neigh | 0.063058 | 0.063058 | 0.063058 | 0.0 | 0.12 Comm | 0.02716 | 0.02716 | 0.02716 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.21389 | 0.21389 | 0.21389 | 0.0 | 0.41 Other | | 0.01698 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195530.0 ave 195530 max 195530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195530 Ave neighs/atom = 48.882500 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.679374396605, Press = 0.230473711179007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7045.0928 -7045.0928 -7208.2414 -7208.2414 315.622 315.622 178106.59 178106.59 102.46308 102.46308 39000 -7052.6213 -7052.6213 -7214.8003 -7214.8003 313.74628 313.74628 178122.18 178122.18 -61.856545 -61.856545 Loop time of 57.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.074 hours/ns, 17.282 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.407 | 57.407 | 57.407 | 0.0 | 99.21 Neigh | 0.15607 | 0.15607 | 0.15607 | 0.0 | 0.27 Comm | 0.027514 | 0.027514 | 0.027514 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.25671 | 0.25671 | 0.25671 | 0.0 | 0.44 Other | | 0.0169 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195528.0 ave 195528 max 195528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195528 Ave neighs/atom = 48.882000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.733964231772, Press = -0.158579545014121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7052.6213 -7052.6213 -7214.8003 -7214.8003 313.74628 313.74628 178122.18 178122.18 -61.856545 -61.856545 40000 -7045.9448 -7045.9448 -7211.4899 -7211.4899 320.25824 320.25824 178350.66 178350.66 -195.55502 -195.55502 Loop time of 73.4463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.966 | 72.966 | 72.966 | 0.0 | 99.35 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.21 Comm | 0.067382 | 0.067382 | 0.067382 | 0.0 | 0.09 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 0.27 Other | | 0.05676 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195474.0 ave 195474 max 195474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195474 Ave neighs/atom = 48.868500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.796659239619, Press = 0.371671621704313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7045.9448 -7045.9448 -7211.4899 -7211.4899 320.25824 320.25824 178350.66 178350.66 -195.55502 -195.55502 41000 -7058.1853 -7058.1853 -7217.8292 -7217.8292 308.84178 308.84178 177551.83 177551.83 420.02411 420.02411 Loop time of 74.2541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.626 hours/ns, 13.467 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.894 | 73.894 | 73.894 | 0.0 | 99.52 Neigh | 0.091084 | 0.091084 | 0.091084 | 0.0 | 0.12 Comm | 0.027345 | 0.027345 | 0.027345 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 0.30 Other | | 0.01685 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819.00 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196206.0 ave 196206 max 196206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196206 Ave neighs/atom = 49.051500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.777896787681, Press = -0.00275077174507064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7058.1853 -7058.1853 -7217.8292 -7217.8292 308.84178 308.84178 177551.83 177551.83 420.02411 420.02411 42000 -7051.6456 -7051.6456 -7211.6794 -7211.6794 309.59621 309.59621 178274.49 178274.49 -180.89311 -180.89311 Loop time of 69.3277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.258 hours/ns, 14.424 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.87 | 68.87 | 68.87 | 0.0 | 99.34 Neigh | 0.093968 | 0.093968 | 0.093968 | 0.0 | 0.14 Comm | 0.048231 | 0.048231 | 0.048231 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.29854 | 0.29854 | 0.29854 | 0.0 | 0.43 Other | | 0.01683 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195572.0 ave 195572 max 195572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195572 Ave neighs/atom = 48.893000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.764186537944, Press = -0.121420576317835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7051.6456 -7051.6456 -7211.6794 -7211.6794 309.59621 309.59621 178274.49 178274.49 -180.89311 -180.89311 43000 -7056.3448 -7056.3448 -7214.9376 -7214.9376 306.80857 306.80857 177971.29 177971.29 37.038273 37.038273 Loop time of 68.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.928 hours/ns, 14.675 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.653 | 67.653 | 67.653 | 0.0 | 99.28 Neigh | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.24 Comm | 0.032592 | 0.032592 | 0.032592 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24665 | 0.24665 | 0.24665 | 0.0 | 0.36 Other | | 0.04347 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196268.0 ave 196268 max 196268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196268 Ave neighs/atom = 49.067000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.70998272892, Press = 0.258670771376441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7056.3448 -7056.3448 -7214.9376 -7214.9376 306.80857 306.80857 177971.29 177971.29 37.038273 37.038273 44000 -7049.4632 -7049.4632 -7213.3362 -7213.3362 317.02334 317.02334 178054.21 178054.21 26.106468 26.106468 Loop time of 71.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.919 hours/ns, 13.946 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.179 | 71.179 | 71.179 | 0.0 | 99.26 Neigh | 0.11227 | 0.11227 | 0.11227 | 0.0 | 0.16 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 0.49 Other | | 0.03696 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821.00 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195694.0 ave 195694 max 195694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195694 Ave neighs/atom = 48.923500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683407537271, Press = 0.0100324867688553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7049.4632 -7049.4632 -7213.3362 -7213.3362 317.02334 317.02334 178054.21 178054.21 26.106468 26.106468 45000 -7053.2192 -7053.2192 -7215.3282 -7215.3282 313.61092 313.61092 178120.11 178120.11 -69.922094 -69.922094 Loop time of 67.3641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.712 hours/ns, 14.845 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.957 | 66.957 | 66.957 | 0.0 | 99.39 Neigh | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.17 Comm | 0.027284 | 0.027284 | 0.027284 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 0.34 Other | | 0.0369 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195676.0 ave 195676 max 195676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195676 Ave neighs/atom = 48.919000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.692492506497, Press = 0.0825766249102352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7053.2192 -7053.2192 -7215.3282 -7215.3282 313.61092 313.61092 178120.11 178120.11 -69.922094 -69.922094 46000 -7051.1799 -7051.1799 -7213.3379 -7213.3379 313.70577 313.70577 178043.18 178043.18 29.447031 29.447031 Loop time of 76.5914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.056 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.093 | 76.093 | 76.093 | 0.0 | 99.35 Neigh | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.22 Comm | 0.047593 | 0.047593 | 0.047593 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24197 | 0.24197 | 0.24197 | 0.0 | 0.32 Other | | 0.03712 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825.00 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195776.0 ave 195776 max 195776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195776 Ave neighs/atom = 48.944000 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708373406158, Press = 0.132313723105942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7051.1799 -7051.1799 -7213.3379 -7213.3379 313.70577 313.70577 178043.18 178043.18 29.447031 29.447031 47000 -7046.5386 -7046.5386 -7211.9326 -7211.9326 319.96578 319.96578 178062.44 178062.44 49.654914 49.654914 Loop time of 69.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.389 hours/ns, 14.326 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.37 | 69.37 | 69.37 | 0.0 | 99.38 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.19 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.23275 | 0.23275 | 0.23275 | 0.0 | 0.33 Other | | 0.03873 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3818.00 ave 3818 max 3818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195588.0 ave 195588 max 195588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195588 Ave neighs/atom = 48.897000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.701169521413, Press = -0.0212149492055465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7046.5386 -7046.5386 -7211.9326 -7211.9326 319.96578 319.96578 178062.44 178062.44 49.654914 49.654914 48000 -7053.8054 -7053.8054 -7213.1297 -7213.1297 308.22368 308.22368 178232.62 178232.62 -157.94029 -157.94029 Loop time of 69.9651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.435 hours/ns, 14.293 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.386 | 69.386 | 69.386 | 0.0 | 99.17 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.16 Comm | 0.047525 | 0.047525 | 0.047525 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.37927 | 0.37927 | 0.37927 | 0.0 | 0.54 Other | | 0.037 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3814.00 ave 3814 max 3814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195502.0 ave 195502 max 195502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195502 Ave neighs/atom = 48.875500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.733204450423, Press = -0.0690620729562166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7053.8054 -7053.8054 -7213.1297 -7213.1297 308.22368 308.22368 178232.62 178232.62 -157.94029 -157.94029 49000 -7047.2777 -7047.2777 -7211.8398 -7211.8398 318.35654 318.35654 178165.51 178165.51 -27.491056 -27.491056 Loop time of 70.9326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.704 hours/ns, 14.098 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.474 | 70.474 | 70.474 | 0.0 | 99.35 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.16 Comm | 0.087466 | 0.087466 | 0.087466 | 0.0 | 0.12 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.24424 | 0.24424 | 0.24424 | 0.0 | 0.34 Other | | 0.01672 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3816.00 ave 3816 max 3816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195768.0 ave 195768 max 195768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195768 Ave neighs/atom = 48.942000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.781701518627, Press = 0.249934035551856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7047.2777 -7047.2777 -7211.8398 -7211.8398 318.35654 318.35654 178165.51 178165.51 -27.491056 -27.491056 50000 -7046.1559 -7046.1559 -7211.0065 -7211.0065 318.91482 318.91482 177795.1 177795.1 321.69524 321.69524 Loop time of 66.768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.547 hours/ns, 14.977 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.325 | 66.325 | 66.325 | 0.0 | 99.34 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 0.20 Comm | 0.027364 | 0.027364 | 0.027364 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.26261 | 0.26261 | 0.26261 | 0.0 | 0.39 Other | | 0.01682 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195612.0 ave 195612 max 195612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195612 Ave neighs/atom = 48.903000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.786612089931, Press = -0.0482737705210122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7046.1559 -7046.1559 -7211.0065 -7211.0065 318.91482 318.91482 177795.1 177795.1 321.69524 321.69524 51000 -7051.2601 -7051.2601 -7211.0682 -7211.0682 309.15956 309.15956 178376.8 178376.8 -274.97917 -274.97917 Loop time of 74.3417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.650 hours/ns, 13.451 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.893 | 73.893 | 73.893 | 0.0 | 99.40 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.17 Comm | 0.048891 | 0.048891 | 0.048891 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24744 | 0.24744 | 0.24744 | 0.0 | 0.33 Other | | 0.02358 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195390.0 ave 195390 max 195390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195390 Ave neighs/atom = 48.847500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839564320953, Press = -0.116174548489462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7051.2601 -7051.2601 -7211.0682 -7211.0682 309.15956 309.15956 178376.8 178376.8 -274.97917 -274.97917 52000 -7050.7119 -7050.7119 -7211.4366 -7211.4366 310.93297 310.93297 178068.4 178068.4 34.938982 34.938982 Loop time of 79.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.085 hours/ns, 12.578 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.047 | 79.047 | 79.047 | 0.0 | 99.42 Neigh | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.19 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 0.28 Other | | 0.05677 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196154.0 ave 196154 max 196154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196154 Ave neighs/atom = 49.038500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836701337539, Press = 0.303116708992135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7050.7119 -7050.7119 -7211.4366 -7211.4366 310.93297 310.93297 178068.4 178068.4 34.938982 34.938982 53000 -7052.6788 -7052.6788 -7214.8537 -7214.8537 313.73837 313.73837 177897.23 177897.23 127.50785 127.50785 Loop time of 71.2364 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.879 | 70.879 | 70.879 | 0.0 | 99.50 Neigh | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.16 Comm | 0.027409 | 0.027409 | 0.027409 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20229 | 0.20229 | 0.20229 | 0.0 | 0.28 Other | | 0.01667 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195714.0 ave 195714 max 195714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195714 Ave neighs/atom = 48.928500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.84859958587, Press = -0.092374517626666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7052.6788 -7052.6788 -7214.8537 -7214.8537 313.73837 313.73837 177897.23 177897.23 127.50785 127.50785 54000 -7044.5769 -7044.5769 -7209.4974 -7209.4974 319.04984 319.04984 178260.24 178260.24 -101.05508 -101.05508 Loop time of 70.6601 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.628 hours/ns, 14.152 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.333 | 70.333 | 70.333 | 0.0 | 99.54 Neigh | 0.094362 | 0.094362 | 0.094362 | 0.0 | 0.13 Comm | 0.030264 | 0.030264 | 0.030264 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18516 | 0.18516 | 0.18516 | 0.0 | 0.26 Other | | 0.01694 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195618.0 ave 195618 max 195618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195618 Ave neighs/atom = 48.904500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88462784064, Press = 0.0426205423049166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7044.5769 -7044.5769 -7209.4974 -7209.4974 319.04984 319.04984 178260.24 178260.24 -101.05508 -101.05508 55000 -7052.7115 -7052.7115 -7213.6884 -7213.6884 311.42068 311.42068 177976.03 177976.03 61.469788 61.469788 Loop time of 74.739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.156 ns/day, 20.761 hours/ns, 13.380 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.313 | 74.313 | 74.313 | 0.0 | 99.43 Neigh | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.16 Comm | 0.04771 | 0.04771 | 0.04771 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2453 | 0.2453 | 0.2453 | 0.0 | 0.33 Other | | 0.01706 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195936.0 ave 195936 max 195936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195936 Ave neighs/atom = 48.984000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.897350604167, Press = 0.11724350640604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7052.7115 -7052.7115 -7213.6884 -7213.6884 311.42068 311.42068 177976.03 177976.03 61.469788 61.469788 56000 -7048.8771 -7048.8771 -7210.8496 -7210.8496 313.34671 313.34671 178085.2 178085.2 32.473946 32.473946 Loop time of 76.0711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.136 ns/day, 21.131 hours/ns, 13.146 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.423 | 75.423 | 75.423 | 0.0 | 99.15 Neigh | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.20 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 0.04 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.45257 | 0.45257 | 0.45257 | 0.0 | 0.59 Other | | 0.01684 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195698.0 ave 195698 max 195698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195698 Ave neighs/atom = 48.924500 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901646559475, Press = -0.0689026262817022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7048.8771 -7048.8771 -7210.8496 -7210.8496 313.34671 313.34671 178085.2 178085.2 32.473946 32.473946 57000 -7051.3336 -7051.3336 -7213.0051 -7213.0051 312.76435 312.76435 178282.21 178282.21 -197.68 -197.68 Loop time of 65.1666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.102 hours/ns, 15.345 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.81 | 64.81 | 64.81 | 0.0 | 99.45 Neigh | 0.068818 | 0.068818 | 0.068818 | 0.0 | 0.11 Comm | 0.04721 | 0.04721 | 0.04721 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.22417 | 0.22417 | 0.22417 | 0.0 | 0.34 Other | | 0.01674 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3820.00 ave 3820 max 3820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195726.0 ave 195726 max 195726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195726 Ave neighs/atom = 48.931500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914323206022, Press = 0.105457917068718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7051.3336 -7051.3336 -7213.0051 -7213.0051 312.76435 312.76435 178282.21 178282.21 -197.68 -197.68 58000 -7050.1421 -7050.1421 -7213.7664 -7213.7664 316.5424 316.5424 177717.21 177717.21 340.54904 340.54904 Loop time of 70.5902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.608 hours/ns, 14.166 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.166 | 70.166 | 70.166 | 0.0 | 99.40 Neigh | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.19 Comm | 0.040303 | 0.040303 | 0.040303 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.23302 | 0.23302 | 0.23302 | 0.0 | 0.33 Other | | 0.01671 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195940.0 ave 195940 max 195940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195940 Ave neighs/atom = 48.985000 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.916944368517, Press = 0.266941238383144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7050.1421 -7050.1421 -7213.7664 -7213.7664 316.5424 316.5424 177717.21 177717.21 340.54904 340.54904 59000 -7048.1566 -7048.1566 -7211.928 -7211.928 316.82692 316.82692 178053.41 178053.41 65.617632 65.617632 Loop time of 67.8588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.349 | 67.349 | 67.349 | 0.0 | 99.25 Neigh | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.26 Comm | 0.087722 | 0.087722 | 0.087722 | 0.0 | 0.13 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.34 Other | | 0.01706 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194834.0 ave 194834 max 194834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194834 Ave neighs/atom = 48.708500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.93442317829, Press = -0.304889119044108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7048.1566 -7048.1566 -7211.928 -7211.928 316.82692 316.82692 178053.41 178053.41 65.617632 65.617632 60000 -7042.6386 -7042.6386 -7208.7948 -7208.7948 321.44035 321.44035 178494.45 178494.45 -297.93961 -297.93961 Loop time of 66.241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.400 hours/ns, 15.096 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.835 | 65.835 | 65.835 | 0.0 | 99.39 Neigh | 0.11553 | 0.11553 | 0.11553 | 0.0 | 0.17 Comm | 0.027513 | 0.027513 | 0.027513 | 0.0 | 0.04 Output | 8.09e-05 | 8.09e-05 | 8.09e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.37 Other | | 0.01721 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195838.0 ave 195838 max 195838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195838 Ave neighs/atom = 48.959500 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.93993619516, Press = 0.16218153282231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.148 | 4.148 | 4.148 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7042.6386 -7042.6386 -7208.7948 -7208.7948 321.44035 321.44035 178494.45 178494.45 -297.93961 -297.93961 61000 -7053.5455 -7053.5455 -7212.1284 -7212.1284 306.78937 306.78937 177802.33 177802.33 272.7352 272.7352 Loop time of 66.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.377 hours/ns, 15.115 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.738 | 65.738 | 65.738 | 0.0 | 99.37 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.17 Comm | 0.02723 | 0.02723 | 0.02723 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 0.40 Other | | 0.01687 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3817.00 ave 3817 max 3817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 195710.0 ave 195710 max 195710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 195710 Ave neighs/atom = 48.927500 Neighbor list builds = 9 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 178072.755780558 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0