# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.4522535204887386*${_u_distance} variable latticeconst_converted equal 3.4522535204887386*1 lattice bcc ${latticeconst_converted} lattice bcc 3.45225352048874 Lattice spacing in x,y,z = 3.45225 3.45225 3.45225 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.5225 34.5225 34.5225) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000295877 secs variable mass_converted equal 6.941*${_u_mass} variable mass_converted equal 6.941*1 kim_interactions Li #=== BEGIN kim_interactions ================================== pair_style meam/c pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJfOHvi/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXJfOHvi/LiSi.meam Li #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 6.941 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 41144.1451552659 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1451552659/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1451552659/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1451552659/(1*1*${_u_distance}) variable V0_metal equal 41144.1451552659/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 41144.1451552659*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 41144.1451552659 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 10.94 | 10.94 | 10.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3213.681 -3213.681 -3294.5961 -3294.5961 313.15 313.15 41144.145 41144.145 2100.585 2100.585 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.4784 310.4784 42969.359 42969.359 205.70756 205.70756 Loop time of 50.8184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.678 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.348 | 50.348 | 50.348 | 0.0 | 99.07 Neigh | 0.26558 | 0.26558 | 0.26558 | 0.0 | 0.52 Comm | 0.067015 | 0.067015 | 0.067015 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.25 Other | | 0.008803 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119130 ave 119130 max 119130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119130 Ave neighs/atom = 59.565 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.4784 310.4784 42969.359 42969.359 205.70756 205.70756 2000 -3134.3674 -3134.3674 -3216.5126 -3216.5126 317.91063 317.91063 42973.307 42973.307 -49.328766 -49.328766 Loop time of 52.2254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.654 ns/day, 14.507 hours/ns, 19.148 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.769 | 51.769 | 51.769 | 0.0 | 99.13 Neigh | 0.24919 | 0.24919 | 0.24919 | 0.0 | 0.48 Comm | 0.053019 | 0.053019 | 0.053019 | 0.0 | 0.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 0.28 Other | | 0.008729 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.52 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3134.3674 -3134.3674 -3216.5126 -3216.5126 317.91063 317.91063 42973.307 42973.307 -49.328766 -49.328766 3000 -3127.9184 -3127.9184 -3208.9767 -3208.9767 313.70431 313.70431 43149.196 43149.196 -279.07759 -279.07759 Loop time of 51.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.307 hours/ns, 19.415 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.025 | 51.025 | 51.025 | 0.0 | 99.07 Neigh | 0.24092 | 0.24092 | 0.24092 | 0.0 | 0.47 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19246 | 0.19246 | 0.19246 | 0.0 | 0.37 Other | | 0.02596 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3127.9184 -3127.9184 -3208.9767 -3208.9767 313.70431 313.70431 43149.196 43149.196 -279.07759 -279.07759 4000 -3133.2893 -3133.2893 -3215.0565 -3215.0565 316.44743 316.44743 42948.766 42948.766 0.36852348 0.36852348 Loop time of 49.7406 on 1 procs for 1000 steps with 2000 atoms Performance: 1.737 ns/day, 13.817 hours/ns, 20.104 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.211 | 49.211 | 49.211 | 0.0 | 98.93 Neigh | 0.26199 | 0.26199 | 0.26199 | 0.0 | 0.53 Comm | 0.045721 | 0.045721 | 0.045721 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21337 | 0.21337 | 0.21337 | 0.0 | 0.43 Other | | 0.008617 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119144 ave 119144 max 119144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119144 Ave neighs/atom = 59.572 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3133.2893 -3133.2893 -3215.0565 -3215.0565 316.44743 316.44743 42948.766 42948.766 0.36852348 0.36852348 5000 -3127.967 -3127.967 -3210.8433 -3210.8433 320.73998 320.73998 43017.162 43017.162 -8.2238505 -8.2238505 Loop time of 50.1592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.723 ns/day, 13.933 hours/ns, 19.937 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.663 | 49.663 | 49.663 | 0.0 | 99.01 Neigh | 0.27704 | 0.27704 | 0.27704 | 0.0 | 0.55 Comm | 0.061209 | 0.061209 | 0.061209 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14927 | 0.14927 | 0.14927 | 0.0 | 0.30 Other | | 0.008596 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119130 ave 119130 max 119130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119130 Ave neighs/atom = 59.565 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.049750335751, Press = -28.8054589774443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3127.967 -3127.967 -3210.8433 -3210.8433 320.73998 320.73998 43017.162 43017.162 -8.2238505 -8.2238505 6000 -3131.0972 -3131.0972 -3212.6596 -3212.6596 315.65501 315.65501 42860.511 42860.511 322.87588 322.87588 Loop time of 48.6954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.774 ns/day, 13.526 hours/ns, 20.536 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.184 | 48.184 | 48.184 | 0.0 | 98.95 Neigh | 0.2761 | 0.2761 | 0.2761 | 0.0 | 0.57 Comm | 0.065446 | 0.065446 | 0.065446 | 0.0 | 0.13 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.33 Other | | 0.008857 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119158 ave 119158 max 119158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119158 Ave neighs/atom = 59.579 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.21550862029, Press = 11.5614964923995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3131.0972 -3131.0972 -3212.6596 -3212.6596 315.65501 315.65501 42860.511 42860.511 322.87588 322.87588 7000 -3130.1355 -3130.1355 -3210.6612 -3210.6612 311.64307 311.64307 43071.856 43071.856 -153.2591 -153.2591 Loop time of 44.8676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.926 ns/day, 12.463 hours/ns, 22.288 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.336 | 44.336 | 44.336 | 0.0 | 98.82 Neigh | 0.26619 | 0.26619 | 0.26619 | 0.0 | 0.59 Comm | 0.076442 | 0.076442 | 0.076442 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15599 | 0.15599 | 0.15599 | 0.0 | 0.35 Other | | 0.03292 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119006 ave 119006 max 119006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119006 Ave neighs/atom = 59.503 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.931555633121, Press = 17.8389342349942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3130.1355 -3130.1355 -3210.6612 -3210.6612 311.64307 311.64307 43071.856 43071.856 -153.2591 -153.2591 8000 -3133.9685 -3133.9685 -3213.9177 -3213.9177 309.41154 309.41154 43046.911 43046.911 -309.17786 -309.17786 Loop time of 46.8083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.002 hours/ns, 21.364 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.35 | 46.35 | 46.35 | 0.0 | 99.02 Neigh | 0.22121 | 0.22121 | 0.22121 | 0.0 | 0.47 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 0.10 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18008 | 0.18008 | 0.18008 | 0.0 | 0.38 Other | | 0.008674 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119184 ave 119184 max 119184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119184 Ave neighs/atom = 59.592 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.088448232541, Press = 3.15899659447511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3133.9685 -3133.9685 -3213.9177 -3213.9177 309.41154 309.41154 43046.911 43046.911 -309.17786 -309.17786 9000 -3128.3898 -3128.3898 -3210.6158 -3210.6158 318.223 318.223 43219.36 43219.36 -522.79616 -522.79616 Loop time of 41.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 2.069 ns/day, 11.597 hours/ns, 23.952 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.27 | 41.27 | 41.27 | 0.0 | 98.85 Neigh | 0.23627 | 0.23627 | 0.23627 | 0.0 | 0.57 Comm | 0.035088 | 0.035088 | 0.035088 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18803 | 0.18803 | 0.18803 | 0.0 | 0.45 Other | | 0.02197 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59491 ave 59491 max 59491 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118982 ave 118982 max 118982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118982 Ave neighs/atom = 59.491 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.862544594272, Press = -3.86891202809061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3128.3898 -3128.3898 -3210.6158 -3210.6158 318.223 318.223 43219.36 43219.36 -522.79616 -522.79616 10000 -3131.6929 -3131.6929 -3210.605 -3210.605 305.39797 305.39797 43218.05 43218.05 -669.84539 -669.84539 Loop time of 42.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.711 hours/ns, 23.719 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.776 | 41.776 | 41.776 | 0.0 | 99.09 Neigh | 0.21699 | 0.21699 | 0.21699 | 0.0 | 0.51 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.27 Other | | 0.02181 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118808 ave 118808 max 118808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118808 Ave neighs/atom = 59.404 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.826128291932, Press = -5.65861749855274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3131.6929 -3131.6929 -3210.605 -3210.605 305.39797 305.39797 43218.05 43218.05 -669.84539 -669.84539 11000 -3132.4978 -3132.4978 -3212.787 -3212.787 310.72744 310.72744 42913.727 42913.727 193.71466 193.71466 Loop time of 42.67 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.853 hours/ns, 23.436 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.252 | 42.252 | 42.252 | 0.0 | 99.02 Neigh | 0.21984 | 0.21984 | 0.21984 | 0.0 | 0.52 Comm | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.05 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.39 Other | | 0.008722 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119194 ave 119194 max 119194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119194 Ave neighs/atom = 59.597 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.805628788022, Press = -9.49994442532022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3132.4978 -3132.4978 -3212.787 -3212.787 310.72744 310.72744 42913.727 42913.727 193.71466 193.71466 12000 -3129.5461 -3129.5461 -3211.5879 -3211.5879 317.51049 317.51049 42980.534 42980.534 101.35705 101.35705 Loop time of 41.8378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.622 hours/ns, 23.902 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.367 | 41.367 | 41.367 | 0.0 | 98.87 Neigh | 0.20152 | 0.20152 | 0.20152 | 0.0 | 0.48 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21255 | 0.21255 | 0.21255 | 0.0 | 0.51 Other | | 0.02185 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59511 ave 59511 max 59511 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119022 ave 119022 max 119022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119022 Ave neighs/atom = 59.511 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.742854547852, Press = -0.333116012468759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3129.5461 -3129.5461 -3211.5879 -3211.5879 317.51049 317.51049 42980.534 42980.534 101.35705 101.35705 13000 -3133.7343 -3133.7343 -3212.2439 -3212.2439 303.84053 303.84053 42816.276 42816.276 438.17971 438.17971 Loop time of 38.29 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.636 hours/ns, 26.116 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.924 | 37.924 | 37.924 | 0.0 | 99.04 Neigh | 0.18109 | 0.18109 | 0.18109 | 0.0 | 0.47 Comm | 0.037268 | 0.037268 | 0.037268 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13872 | 0.13872 | 0.13872 | 0.0 | 0.36 Other | | 0.008781 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119288 ave 119288 max 119288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119288 Ave neighs/atom = 59.644 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519847671044, Press = 0.339526218208758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3133.7343 -3133.7343 -3212.2439 -3212.2439 303.84053 303.84053 42816.276 42816.276 438.17971 438.17971 14000 -3128.6071 -3128.6071 -3211.424 -3211.424 320.50994 320.50994 42970.019 42970.019 93.043293 93.043293 Loop time of 38.6974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.842 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.305 | 38.305 | 38.305 | 0.0 | 98.99 Neigh | 0.21005 | 0.21005 | 0.21005 | 0.0 | 0.54 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.39 Other | | 0.008716 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119186 ave 119186 max 119186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119186 Ave neighs/atom = 59.593 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.546177777394, Press = 2.62912243656601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3128.6071 -3128.6071 -3211.424 -3211.424 320.50994 320.50994 42970.019 42970.019 93.043293 93.043293 15000 -3132.183 -3132.183 -3212.841 -3212.841 312.15461 312.15461 43002.604 43002.604 -91.106828 -91.106828 Loop time of 41.5068 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.530 hours/ns, 24.092 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.023 | 41.023 | 41.023 | 0.0 | 98.84 Neigh | 0.23781 | 0.23781 | 0.23781 | 0.0 | 0.57 Comm | 0.06602 | 0.06602 | 0.06602 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17078 | 0.17078 | 0.17078 | 0.0 | 0.41 Other | | 0.008761 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3187 ave 3187 max 3187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.669650588046, Press = 2.70018468562245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3132.183 -3132.183 -3212.841 -3212.841 312.15461 312.15461 43002.604 43002.604 -91.106828 -91.106828 16000 -3133.7311 -3133.7311 -3212.6537 -3212.6537 305.43872 305.43872 43246.505 43246.505 -736.42356 -736.42356 Loop time of 42.2976 on 1 procs for 1000 steps with 2000 atoms Performance: 2.043 ns/day, 11.749 hours/ns, 23.642 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.797 | 41.797 | 41.797 | 0.0 | 98.82 Neigh | 0.24562 | 0.24562 | 0.24562 | 0.0 | 0.58 Comm | 0.048256 | 0.048256 | 0.048256 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19809 | 0.19809 | 0.19809 | 0.0 | 0.47 Other | | 0.008635 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.641837741926, Press = -0.457470206400166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3133.7311 -3133.7311 -3212.6537 -3212.6537 305.43872 305.43872 43246.505 43246.505 -736.42356 -736.42356 17000 -3132.7368 -3132.7368 -3213.1712 -3213.1712 311.2895 311.2895 43152.156 43152.156 -496.98212 -496.98212 Loop time of 41.6947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.582 hours/ns, 23.984 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.223 | 41.223 | 41.223 | 0.0 | 98.87 Neigh | 0.21685 | 0.21685 | 0.21685 | 0.0 | 0.52 Comm | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1978 | 0.1978 | 0.1978 | 0.0 | 0.47 Other | | 0.03472 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.546941533264, Press = -2.80177882519492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3132.7368 -3132.7368 -3213.1712 -3213.1712 311.2895 311.2895 43152.156 43152.156 -496.98212 -496.98212 18000 -3130.8727 -3130.8727 -3211.5949 -3211.5949 312.40325 312.40325 42887.012 42887.012 232.14875 232.14875 Loop time of 42.0827 on 1 procs for 1000 steps with 2000 atoms Performance: 2.053 ns/day, 11.690 hours/ns, 23.763 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.622 | 41.622 | 41.622 | 0.0 | 98.90 Neigh | 0.28477 | 0.28477 | 0.28477 | 0.0 | 0.68 Comm | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.05 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.35 Other | | 0.008709 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119188 ave 119188 max 119188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119188 Ave neighs/atom = 59.594 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.608101602999, Press = -1.80430700527421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3130.8727 -3130.8727 -3211.5949 -3211.5949 312.40325 312.40325 42887.012 42887.012 232.14875 232.14875 19000 -3133.2794 -3133.2794 -3213.7456 -3213.7456 311.41242 311.41242 42741.889 42741.889 591.97994 591.97994 Loop time of 38.8205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.783 hours/ns, 25.760 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.454 | 38.454 | 38.454 | 0.0 | 99.06 Neigh | 0.20434 | 0.20434 | 0.20434 | 0.0 | 0.53 Comm | 0.03524 | 0.03524 | 0.03524 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.30 Other | | 0.009022 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119180 ave 119180 max 119180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119180 Ave neighs/atom = 59.59 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.530725330867, Press = -0.0701609400780012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3133.2794 -3133.2794 -3213.7456 -3213.7456 311.41242 311.41242 42741.889 42741.889 591.97994 591.97994 20000 -3130.1134 -3130.1134 -3214.321 -3214.321 325.89226 325.89226 42916.373 42916.373 214.91843 214.91843 Loop time of 41.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.408 hours/ns, 24.350 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.664 | 40.664 | 40.664 | 0.0 | 99.02 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.49 Comm | 0.056015 | 0.056015 | 0.056015 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.34 Other | | 0.00865 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119172 ave 119172 max 119172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119172 Ave neighs/atom = 59.586 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.464931264451, Press = 1.63276821917667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3130.1134 -3130.1134 -3214.321 -3214.321 325.89226 325.89226 42916.373 42916.373 214.91843 214.91843 21000 -3136.1037 -3136.1037 -3214.662 -3214.662 304.02872 304.02872 43095.109 43095.109 -415.20746 -415.20746 Loop time of 41.165 on 1 procs for 1000 steps with 2000 atoms Performance: 2.099 ns/day, 11.435 hours/ns, 24.292 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.695 | 40.695 | 40.695 | 0.0 | 98.86 Neigh | 0.27894 | 0.27894 | 0.27894 | 0.0 | 0.68 Comm | 0.05419 | 0.05419 | 0.05419 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.25 Other | | 0.03457 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.516496336341, Press = 1.28226665999167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3136.1037 -3136.1037 -3214.662 -3214.662 304.02872 304.02872 43095.109 43095.109 -415.20746 -415.20746 22000 -3131.8515 -3131.8515 -3209.6114 -3209.6114 300.93889 300.93889 43073.137 43073.137 -158.33398 -158.33398 Loop time of 39.2966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.199 ns/day, 10.916 hours/ns, 25.447 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.784 | 38.784 | 38.784 | 0.0 | 98.70 Neigh | 0.22059 | 0.22059 | 0.22059 | 0.0 | 0.56 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.06 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.24563 | 0.24563 | 0.24563 | 0.0 | 0.63 Other | | 0.02433 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118958 ave 118958 max 118958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118958 Ave neighs/atom = 59.479 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.361885045221, Press = -0.351000697382425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3131.8515 -3131.8515 -3209.6114 -3209.6114 300.93889 300.93889 43073.137 43073.137 -158.33398 -158.33398 23000 -3131.8168 -3131.8168 -3214.5842 -3214.5842 320.31851 320.31851 42956.525 42956.525 19.440996 19.440996 Loop time of 36.332 on 1 procs for 1000 steps with 2000 atoms Performance: 2.378 ns/day, 10.092 hours/ns, 27.524 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.937 | 35.937 | 35.937 | 0.0 | 98.91 Neigh | 0.19857 | 0.19857 | 0.19857 | 0.0 | 0.55 Comm | 0.060752 | 0.060752 | 0.060752 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10049 | 0.10049 | 0.10049 | 0.0 | 0.28 Other | | 0.0347 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118980 ave 118980 max 118980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118980 Ave neighs/atom = 59.49 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.354279662117, Press = -0.61604253434929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3131.8168 -3131.8168 -3214.5842 -3214.5842 320.31851 320.31851 42956.525 42956.525 19.440996 19.440996 24000 -3129.9354 -3129.9354 -3210.9836 -3210.9836 313.66492 313.66492 43118.892 43118.892 -235.74467 -235.74467 Loop time of 41.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.535 hours/ns, 24.081 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.13 | 41.13 | 41.13 | 0.0 | 99.04 Neigh | 0.20643 | 0.20643 | 0.20643 | 0.0 | 0.50 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.33 Other | | 0.01825 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118984 ave 118984 max 118984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118984 Ave neighs/atom = 59.492 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.324910049045, Press = -0.443458205177031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3129.9354 -3129.9354 -3210.9836 -3210.9836 313.66492 313.66492 43118.892 43118.892 -235.74467 -235.74467 25000 -3132.0302 -3132.0302 -3213.3257 -3213.3257 314.62174 314.62174 42941.265 42941.265 76.009945 76.009945 Loop time of 40.6834 on 1 procs for 1000 steps with 2000 atoms Performance: 2.124 ns/day, 11.301 hours/ns, 24.580 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.284 | 40.284 | 40.284 | 0.0 | 99.02 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.60 Comm | 0.022879 | 0.022879 | 0.022879 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.30 Other | | 0.008813 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119008 ave 119008 max 119008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119008 Ave neighs/atom = 59.504 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.219337746999, Press = -0.276461737126181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3132.0302 -3132.0302 -3213.3257 -3213.3257 314.62174 314.62174 42941.265 42941.265 76.009945 76.009945 26000 -3128.1271 -3128.1271 -3211.63 -3211.63 323.16475 323.16475 42987.813 42987.813 71.784694 71.784694 Loop time of 40.0349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.158 ns/day, 11.121 hours/ns, 24.978 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.605 | 39.605 | 39.605 | 0.0 | 98.93 Neigh | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.46 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 0.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20209 | 0.20209 | 0.20209 | 0.0 | 0.50 Other | | 0.008683 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119052 ave 119052 max 119052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119052 Ave neighs/atom = 59.526 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.262000078039, Press = -2.37554232342543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3128.1271 -3128.1271 -3211.63 -3211.63 323.16475 323.16475 42987.813 42987.813 71.784694 71.784694 27000 -3126.6288 -3126.6288 -3209.8335 -3209.8335 322.01072 322.01072 42832.883 42832.883 659.25286 659.25286 Loop time of 37.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.507 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.332 | 37.332 | 37.332 | 0.0 | 98.96 Neigh | 0.19569 | 0.19569 | 0.19569 | 0.0 | 0.52 Comm | 0.048947 | 0.048947 | 0.048947 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.34 Other | | 0.02178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119290 ave 119290 max 119290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119290 Ave neighs/atom = 59.645 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.263825561385, Press = -1.08239936910404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3126.6288 -3126.6288 -3209.8335 -3209.8335 322.01072 322.01072 42832.883 42832.883 659.25286 659.25286 28000 -3130.5272 -3130.5272 -3212.0655 -3212.0655 315.56177 315.56177 42870.191 42870.191 376.37365 376.37365 Loop time of 34.1474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.485 hours/ns, 29.285 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.8 | 33.8 | 33.8 | 0.0 | 98.98 Neigh | 0.19226 | 0.19226 | 0.19226 | 0.0 | 0.56 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 0.10 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.32 Other | | 0.00864 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3171 ave 3171 max 3171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119210 ave 119210 max 119210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119210 Ave neighs/atom = 59.605 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.23477717025, Press = 0.780793414275834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3130.5272 -3130.5272 -3212.0655 -3212.0655 315.56177 315.56177 42870.191 42870.191 376.37365 376.37365 29000 -3132.2537 -3132.2537 -3213.7966 -3213.7966 315.57909 315.57909 42849.628 42849.628 329.16661 329.16661 Loop time of 43.6367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.980 ns/day, 12.121 hours/ns, 22.917 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.239 | 43.239 | 43.239 | 0.0 | 99.09 Neigh | 0.23771 | 0.23771 | 0.23771 | 0.0 | 0.54 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 0.07 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.27 Other | | 0.008862 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119192 ave 119192 max 119192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119192 Ave neighs/atom = 59.596 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.193383113775, Press = 1.61446742029134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3132.2537 -3132.2537 -3213.7966 -3213.7966 315.57909 315.57909 42849.628 42849.628 329.16661 329.16661 30000 -3129.2442 -3129.2442 -3210.253 -3210.253 313.5127 313.5127 43093.914 43093.914 -211.11454 -211.11454 Loop time of 34.3751 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.549 hours/ns, 29.091 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.916 | 33.916 | 33.916 | 0.0 | 98.67 Neigh | 0.20533 | 0.20533 | 0.20533 | 0.0 | 0.60 Comm | 0.061312 | 0.061312 | 0.061312 | 0.0 | 0.18 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.46 Other | | 0.03485 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59539 ave 59539 max 59539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119078 ave 119078 max 119078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119078 Ave neighs/atom = 59.539 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.302917904654, Press = 0.461330563475633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3129.2442 -3129.2442 -3210.253 -3210.253 313.5127 313.5127 43093.914 43093.914 -211.11454 -211.11454 31000 -3132.7823 -3132.7823 -3214.7071 -3214.7071 317.05712 317.05712 43058.157 43058.157 -235.54929 -235.54929 Loop time of 35.9946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.400 ns/day, 9.998 hours/ns, 27.782 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.616 | 35.616 | 35.616 | 0.0 | 98.95 Neigh | 0.20159 | 0.20159 | 0.20159 | 0.0 | 0.56 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.06 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14565 | 0.14565 | 0.14565 | 0.0 | 0.40 Other | | 0.008733 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119038 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.300510122198, Press = -0.927993050922851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3132.7823 -3132.7823 -3214.7071 -3214.7071 317.05712 317.05712 43058.157 43058.157 -235.54929 -235.54929 32000 -3129.4063 -3129.4063 -3210.5645 -3210.5645 314.09074 314.09074 43006.468 43006.468 22.639911 22.639911 Loop time of 32.6137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.059 hours/ns, 30.662 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.272 | 32.272 | 32.272 | 0.0 | 98.95 Neigh | 0.19725 | 0.19725 | 0.19725 | 0.0 | 0.60 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 0.11 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.098414 | 0.098414 | 0.098414 | 0.0 | 0.30 Other | | 0.008802 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119076 ave 119076 max 119076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119076 Ave neighs/atom = 59.538 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277839852765, Press = -0.585066669193353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3129.4063 -3129.4063 -3210.5645 -3210.5645 314.09074 314.09074 43006.468 43006.468 22.639911 22.639911 33000 -3132.4014 -3132.4014 -3214.5744 -3214.5744 318.01778 318.01778 42798.586 42798.586 417.23568 417.23568 Loop time of 30.1559 on 1 procs for 1000 steps with 2000 atoms Performance: 2.865 ns/day, 8.377 hours/ns, 33.161 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.871 | 29.871 | 29.871 | 0.0 | 99.06 Neigh | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.44 Comm | 0.022057 | 0.022057 | 0.022057 | 0.0 | 0.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11989 | 0.11989 | 0.11989 | 0.0 | 0.40 Other | | 0.008859 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59607 ave 59607 max 59607 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119214 ave 119214 max 119214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119214 Ave neighs/atom = 59.607 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.317019078562, Press = 0.529136598116546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3132.4014 -3132.4014 -3214.5744 -3214.5744 318.01778 318.01778 42798.586 42798.586 417.23568 417.23568 34000 -3129.1206 -3129.1206 -3212.4828 -3212.4828 322.62042 322.62042 43039.422 43039.422 -98.531965 -98.531965 Loop time of 30.5902 on 1 procs for 1000 steps with 2000 atoms Performance: 2.824 ns/day, 8.497 hours/ns, 32.690 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.262 | 30.262 | 30.262 | 0.0 | 98.93 Neigh | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.52 Comm | 0.042468 | 0.042468 | 0.042468 | 0.0 | 0.14 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.39 Other | | 0.008654 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119122 ave 119122 max 119122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119122 Ave neighs/atom = 59.561 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.317164112112, Press = 1.03233088521498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3129.1206 -3129.1206 -3212.4828 -3212.4828 322.62042 322.62042 43039.422 43039.422 -98.531965 -98.531965 35000 -3131.2933 -3131.2933 -3212.5749 -3212.5749 314.5682 314.5682 43071.528 43071.528 -199.92874 -199.92874 Loop time of 28.8805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.625 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.605 | 28.605 | 28.605 | 0.0 | 99.05 Neigh | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.48 Comm | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.37 Other | | 0.008669 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59470 ave 59470 max 59470 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.47 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.240510284123, Press = 0.318708013559677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3131.2933 -3131.2933 -3212.5749 -3212.5749 314.5682 314.5682 43071.528 43071.528 -199.92874 -199.92874 36000 -3135.037 -3135.037 -3215.2253 -3215.2253 310.3368 310.3368 43093.436 43093.436 -436.77181 -436.77181 Loop time of 29.4812 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.920 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.195 | 29.195 | 29.195 | 0.0 | 99.03 Neigh | 0.13063 | 0.13063 | 0.13063 | 0.0 | 0.44 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12507 | 0.12507 | 0.12507 | 0.0 | 0.42 Other | | 0.008632 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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 42996.0050226362 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0