# 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 ${latticeconst_converted} lattice bcc 3.45225352048874 Lattice spacing in x,y,z = 3.45225 3.45225 3.45225 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (34.5225 34.5225 34.5225) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000406981 secs variable mass_converted equal 6.941*${_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-XXXXXXXGzkvh/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXGzkvh/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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 -3218.8488 -3218.8488 -3294.5961 -3294.5961 293.15 293.15 41144.145 41144.145 1966.4264 1966.4264 1000 -3140.7683 -3140.7683 -3215.4957 -3215.4957 289.20263 289.20263 42866.449 42866.449 14.511232 14.511232 Loop time of 52.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.454 hours/ns, 19.218 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.488 | 51.488 | 51.488 | 0.0 | 98.95 Neigh | 0.23464 | 0.23464 | 0.23464 | 0.0 | 0.45 Comm | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.11 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24425 | 0.24425 | 0.24425 | 0.0 | 0.47 Other | | 0.009462 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119102 ave 119102 max 119102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119102 Ave neighs/atom = 59.551 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3140.7683 -3140.7683 -3215.4957 -3215.4957 289.20263 289.20263 42866.449 42866.449 14.511232 14.511232 2000 -3144.0937 -3144.0937 -3220.5704 -3220.5704 295.97261 295.97261 42914.756 42914.756 -280.97949 -280.97949 Loop time of 52.6682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.640 ns/day, 14.630 hours/ns, 18.987 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.143 | 52.143 | 52.143 | 0.0 | 99.00 Neigh | 0.31102 | 0.31102 | 0.31102 | 0.0 | 0.59 Comm | 0.030838 | 0.030838 | 0.030838 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16526 | 0.16526 | 0.16526 | 0.0 | 0.31 Other | | 0.01796 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119068 ave 119068 max 119068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119068 Ave neighs/atom = 59.534 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3144.0937 -3144.0937 -3220.5704 -3220.5704 295.97261 295.97261 42914.756 42914.756 -280.97949 -280.97949 3000 -3141.0257 -3141.0257 -3217.9099 -3217.9099 297.54995 297.54995 42900.078 42900.078 -103.50681 -103.50681 Loop time of 50.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.720 ns/day, 13.952 hours/ns, 19.910 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.76 | 49.76 | 49.76 | 0.0 | 99.07 Neigh | 0.24494 | 0.24494 | 0.24494 | 0.0 | 0.49 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.30 Other | | 0.04794 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3141.0257 -3141.0257 -3217.9099 -3217.9099 297.54995 297.54995 42900.078 42900.078 -103.50681 -103.50681 4000 -3143.0728 -3143.0728 -3219.6115 -3219.6115 296.21255 296.21255 42714.97 42714.97 285.2228 285.2228 Loop time of 52.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.454 hours/ns, 19.218 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.433 | 51.433 | 51.433 | 0.0 | 98.84 Neigh | 0.28677 | 0.28677 | 0.28677 | 0.0 | 0.55 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.44 Other | | 0.02195 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119178 ave 119178 max 119178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119178 Ave neighs/atom = 59.589 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3143.0728 -3143.0728 -3219.6115 -3219.6115 296.21255 296.21255 42714.97 42714.97 285.2228 285.2228 5000 -3140.8415 -3140.8415 -3215.5486 -3215.5486 289.12421 289.12421 42781.195 42781.195 209.74892 209.74892 Loop time of 50.1036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.724 ns/day, 13.918 hours/ns, 19.959 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.601 | 49.601 | 49.601 | 0.0 | 99.00 Neigh | 0.24082 | 0.24082 | 0.24082 | 0.0 | 0.48 Comm | 0.055295 | 0.055295 | 0.055295 | 0.0 | 0.11 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19712 | 0.19712 | 0.19712 | 0.0 | 0.39 Other | | 0.009147 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3167 ave 3167 max 3167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119200 ave 119200 max 119200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119200 Ave neighs/atom = 59.6 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.471900274657, Press = 277.880724749688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3140.8415 -3140.8415 -3215.5486 -3215.5486 289.12421 289.12421 42781.195 42781.195 209.74892 209.74892 6000 -3142.6057 -3142.6057 -3217.3035 -3217.3035 289.08823 289.08823 42992.914 42992.914 -381.02965 -381.02965 Loop time of 48.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.560 hours/ns, 20.486 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.312 | 48.312 | 48.312 | 0.0 | 98.97 Neigh | 0.25366 | 0.25366 | 0.25366 | 0.0 | 0.52 Comm | 0.080324 | 0.080324 | 0.080324 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15964 | 0.15964 | 0.15964 | 0.0 | 0.33 Other | | 0.009047 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59547 ave 59547 max 59547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119094 ave 119094 max 119094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119094 Ave neighs/atom = 59.547 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.938697891793, Press = 63.7487081922335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3142.6057 -3142.6057 -3217.3035 -3217.3035 289.08823 289.08823 42992.914 42992.914 -381.02965 -381.02965 7000 -3143.2707 -3143.2707 -3218.676 -3218.676 291.82637 291.82637 42954.177 42954.177 -374.71699 -374.71699 Loop time of 46.2334 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.843 hours/ns, 21.629 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.692 | 45.692 | 45.692 | 0.0 | 98.83 Neigh | 0.24497 | 0.24497 | 0.24497 | 0.0 | 0.53 Comm | 0.057926 | 0.057926 | 0.057926 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2111 | 0.2111 | 0.2111 | 0.0 | 0.46 Other | | 0.0271 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119036 ave 119036 max 119036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119036 Ave neighs/atom = 59.518 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.65083236848, Press = -1.12071795359257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3143.2707 -3143.2707 -3218.676 -3218.676 291.82637 291.82637 42954.177 42954.177 -374.71699 -374.71699 8000 -3144.1875 -3144.1875 -3217.6841 -3217.6841 284.43941 284.43941 42753.152 42753.152 203.74312 203.74312 Loop time of 44.5735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.435 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.126 | 44.126 | 44.126 | 0.0 | 99.00 Neigh | 0.22039 | 0.22039 | 0.22039 | 0.0 | 0.49 Comm | 0.0755 | 0.0755 | 0.0755 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1309 | 0.1309 | 0.1309 | 0.0 | 0.29 Other | | 0.0211 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59588 ave 59588 max 59588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119176 ave 119176 max 119176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119176 Ave neighs/atom = 59.588 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.762130522492, Press = -5.41949235992362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3144.1875 -3144.1875 -3217.6841 -3217.6841 284.43941 284.43941 42753.152 42753.152 203.74312 203.74312 9000 -3142.3424 -3142.3424 -3217.5316 -3217.5316 290.98989 290.98989 42772.914 42772.914 252.12202 252.12202 Loop time of 42.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.047 ns/day, 11.727 hours/ns, 23.687 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.718 | 41.718 | 41.718 | 0.0 | 98.82 Neigh | 0.26695 | 0.26695 | 0.26695 | 0.0 | 0.63 Comm | 0.061591 | 0.061591 | 0.061591 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.38 Other | | 0.009208 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119122 ave 119122 max 119122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119122 Ave neighs/atom = 59.561 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.107158693376, Press = 3.36466703930135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3142.3424 -3142.3424 -3217.5316 -3217.5316 290.98989 290.98989 42772.914 42772.914 252.12202 252.12202 10000 -3143.5629 -3143.5629 -3218.4403 -3218.4403 289.78318 289.78318 42739.396 42739.396 241.40523 241.40523 Loop time of 41.5371 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.538 hours/ns, 24.075 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.078 | 41.078 | 41.078 | 0.0 | 98.89 Neigh | 0.21864 | 0.21864 | 0.21864 | 0.0 | 0.53 Comm | 0.090657 | 0.090657 | 0.090657 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.34 Other | | 0.008911 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59595 ave 59595 max 59595 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119190 ave 119190 max 119190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119190 Ave neighs/atom = 59.595 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.104155049649, Press = 2.96761939379207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3143.5629 -3143.5629 -3218.4403 -3218.4403 289.78318 289.78318 42739.396 42739.396 241.40523 241.40523 11000 -3139.2391 -3139.2391 -3216.6154 -3216.6154 299.45407 299.45407 43034.286 43034.286 -447.22862 -447.22862 Loop time of 40.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 2.115 ns/day, 11.350 hours/ns, 24.474 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.41 | 40.41 | 40.41 | 0.0 | 98.90 Neigh | 0.23477 | 0.23477 | 0.23477 | 0.0 | 0.57 Comm | 0.022042 | 0.022042 | 0.022042 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.39 Other | | 0.035 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3144 ave 3144 max 3144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119054 ave 119054 max 119054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119054 Ave neighs/atom = 59.527 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.17592047516, Press = 3.12872550858894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3139.2391 -3139.2391 -3216.6154 -3216.6154 299.45407 299.45407 43034.286 43034.286 -447.22862 -447.22862 12000 -3142.5516 -3142.5516 -3218.3778 -3218.3778 293.45514 293.45514 42965.253 42965.253 -366.79763 -366.79763 Loop time of 38.9852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.829 hours/ns, 25.651 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.601 | 38.601 | 38.601 | 0.0 | 99.01 Neigh | 0.21562 | 0.21562 | 0.21562 | 0.0 | 0.55 Comm | 0.034819 | 0.034819 | 0.034819 | 0.0 | 0.09 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.32 Other | | 0.008952 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.23328267316, Press = -0.115119533608453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3142.5516 -3142.5516 -3218.3778 -3218.3778 293.45514 293.45514 42965.253 42965.253 -366.79763 -366.79763 13000 -3144.0331 -3144.0331 -3218.4535 -3218.4535 288.01464 288.01464 42725.681 42725.681 203.6875 203.6875 Loop time of 36.8038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.223 hours/ns, 27.171 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 98.91 Neigh | 0.20759 | 0.20759 | 0.20759 | 0.0 | 0.56 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.41 Other | | 0.02202 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119226 ave 119226 max 119226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119226 Ave neighs/atom = 59.613 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.122745353514, Press = -2.56724555141932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3144.0331 -3144.0331 -3218.4535 -3218.4535 288.01464 288.01464 42725.681 42725.681 203.6875 203.6875 14000 -3138.6014 -3138.6014 -3214.393 -3214.393 293.32151 293.32151 42835.784 42835.784 198.87685 198.87685 Loop time of 41.0609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.104 ns/day, 11.406 hours/ns, 24.354 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.666 | 40.666 | 40.666 | 0.0 | 99.04 Neigh | 0.20837 | 0.20837 | 0.20837 | 0.0 | 0.51 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.32 Other | | 0.02198 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3198 ave 3198 max 3198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59611 ave 59611 max 59611 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119222 ave 119222 max 119222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119222 Ave neighs/atom = 59.611 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.137958875584, Press = 1.22106110588123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3138.6014 -3138.6014 -3214.393 -3214.393 293.32151 293.32151 42835.784 42835.784 198.87685 198.87685 15000 -3143.7897 -3143.7897 -3218.5353 -3218.5353 289.27323 289.27323 42815.313 42815.313 -54.492109 -54.492109 Loop time of 41.0158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.393 hours/ns, 24.381 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.538 | 40.538 | 40.538 | 0.0 | 98.83 Neigh | 0.21736 | 0.21736 | 0.21736 | 0.0 | 0.53 Comm | 0.069936 | 0.069936 | 0.069936 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18159 | 0.18159 | 0.18159 | 0.0 | 0.44 Other | | 0.008977 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.51 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.39649006764, Press = 6.2828926117221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3143.7897 -3143.7897 -3218.5353 -3218.5353 289.27323 289.27323 42815.313 42815.313 -54.492109 -54.492109 16000 -3145.4808 -3145.4808 -3218.6559 -3218.6559 283.19551 283.19551 43078.739 43078.739 -727.01947 -727.01947 Loop time of 41.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.449 hours/ns, 24.263 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.886 | 40.886 | 40.886 | 0.0 | 99.20 Neigh | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.40 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.26 Other | | 0.02187 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59475 ave 59475 max 59475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.457569929021, Press = 0.383323276617365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3145.4808 -3145.4808 -3218.6559 -3218.6559 283.19551 283.19551 43078.739 43078.739 -727.01947 -727.01947 17000 -3142.6996 -3142.6996 -3219.4742 -3219.4742 297.12547 297.12547 42805.394 42805.394 110.28185 110.28185 Loop time of 41.9945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.665 hours/ns, 23.813 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.578 | 41.578 | 41.578 | 0.0 | 99.01 Neigh | 0.23704 | 0.23704 | 0.23704 | 0.0 | 0.56 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.32 Other | | 0.008787 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59564 ave 59564 max 59564 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119128 ave 119128 max 119128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119128 Ave neighs/atom = 59.564 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.531117764956, Press = -1.79214814735869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3142.6996 -3142.6996 -3219.4742 -3219.4742 297.12547 297.12547 42805.394 42805.394 110.28185 110.28185 18000 -3138.6911 -3138.6911 -3216.6845 -3216.6845 301.84229 301.84229 42735.787 42735.787 472.51116 472.51116 Loop time of 43.3214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.034 hours/ns, 23.083 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.913 | 42.913 | 42.913 | 0.0 | 99.06 Neigh | 0.23504 | 0.23504 | 0.23504 | 0.0 | 0.54 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.30 Other | | 0.01219 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119232 ave 119232 max 119232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119232 Ave neighs/atom = 59.616 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801507407846, Press = 0.560862299830643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3138.6911 -3138.6911 -3216.6845 -3216.6845 301.84229 301.84229 42735.787 42735.787 472.51116 472.51116 19000 -3143.5773 -3143.5773 -3219.5209 -3219.5209 293.90946 293.90946 42710.53 42710.53 330.22203 330.22203 Loop time of 41.9023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.640 hours/ns, 23.865 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.325 | 41.325 | 41.325 | 0.0 | 98.62 Neigh | 0.26742 | 0.26742 | 0.26742 | 0.0 | 0.64 Comm | 0.067207 | 0.067207 | 0.067207 | 0.0 | 0.16 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23411 | 0.23411 | 0.23411 | 0.0 | 0.56 Other | | 0.008827 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119202 ave 119202 max 119202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119202 Ave neighs/atom = 59.601 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884890151404, Press = 2.88930485326073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3143.5773 -3143.5773 -3219.5209 -3219.5209 293.90946 293.90946 42710.53 42710.53 330.22203 330.22203 20000 -3143.9076 -3143.9076 -3220.7187 -3220.7187 297.26703 297.26703 42915.104 42915.104 -315.51446 -315.51446 Loop time of 39.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.174 ns/day, 11.041 hours/ns, 25.159 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.296 | 39.296 | 39.296 | 0.0 | 98.86 Neigh | 0.19104 | 0.19104 | 0.19104 | 0.0 | 0.48 Comm | 0.047709 | 0.047709 | 0.047709 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19067 | 0.19067 | 0.19067 | 0.0 | 0.48 Other | | 0.02196 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.01083880706, Press = 0.254570489741524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3143.9076 -3143.9076 -3220.7187 -3220.7187 297.26703 297.26703 42915.104 42915.104 -315.51446 -315.51446 21000 -3140.7721 -3140.7721 -3218.058 -3218.058 299.10457 299.10457 42919.694 42919.694 -124.55371 -124.55371 Loop time of 36.791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.220 hours/ns, 27.181 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.4 | 36.4 | 36.4 | 0.0 | 98.94 Neigh | 0.18595 | 0.18595 | 0.18595 | 0.0 | 0.51 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17426 | 0.17426 | 0.17426 | 0.0 | 0.47 Other | | 0.008908 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59539 ave 59539 max 59539 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119078 ave 119078 max 119078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119078 Ave neighs/atom = 59.539 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964977481482, Press = 1.00417111934303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3140.7721 -3140.7721 -3218.058 -3218.058 299.10457 299.10457 42919.694 42919.694 -124.55371 -124.55371 22000 -3141.8329 -3141.8329 -3217.6187 -3217.6187 293.29882 293.29882 42801.49 42801.49 85.871717 85.871717 Loop time of 38.7842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.773 hours/ns, 25.784 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.387 | 38.387 | 38.387 | 0.0 | 98.98 Neigh | 0.19791 | 0.19791 | 0.19791 | 0.0 | 0.51 Comm | 0.054895 | 0.054895 | 0.054895 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.32 Other | | 0.0219 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 59.566 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887542612872, Press = -0.041113881091518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3141.8329 -3141.8329 -3217.6187 -3217.6187 293.29882 293.29882 42801.49 42801.49 85.871717 85.871717 23000 -3142.4116 -3142.4116 -3217.9864 -3217.9864 292.48235 292.48235 42751.918 42751.918 230.38756 230.38756 Loop time of 39.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.604 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.662 | 38.662 | 38.662 | 0.0 | 98.99 Neigh | 0.18246 | 0.18246 | 0.18246 | 0.0 | 0.47 Comm | 0.047681 | 0.047681 | 0.047681 | 0.0 | 0.12 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.40 Other | | 0.009067 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119238 ave 119238 max 119238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119238 Ave neighs/atom = 59.619 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.799354141463, Press = 0.866295638898854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3142.4116 -3142.4116 -3217.9864 -3217.9864 292.48235 292.48235 42751.918 42751.918 230.38756 230.38756 24000 -3140.3889 -3140.3889 -3218.175 -3218.175 301.03994 301.03994 42757.192 42757.192 262.96076 262.96076 Loop time of 39.2121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.203 ns/day, 10.892 hours/ns, 25.502 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.898 | 38.898 | 38.898 | 0.0 | 99.20 Neigh | 0.18628 | 0.18628 | 0.18628 | 0.0 | 0.48 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084196 | 0.084196 | 0.084196 | 0.0 | 0.21 Other | | 0.0219 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119058 ave 119058 max 119058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119058 Ave neighs/atom = 59.529 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.794509860246, Press = 1.73791740421733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3140.3889 -3140.3889 -3218.175 -3218.175 301.03994 301.03994 42757.192 42757.192 262.96076 262.96076 25000 -3141.5935 -3141.5935 -3217.133 -3217.133 292.34571 292.34571 42989.776 42989.776 -377.61852 -377.61852 Loop time of 38.9602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.218 ns/day, 10.822 hours/ns, 25.667 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.57 | 38.57 | 38.57 | 0.0 | 99.00 Neigh | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.47 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16469 | 0.16469 | 0.16469 | 0.0 | 0.42 Other | | 0.009055 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.46 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.816475082198, Press = 2.41775491450363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3141.5935 -3141.5935 -3217.133 -3217.133 292.34571 292.34571 42989.776 42989.776 -377.61852 -377.61852 26000 -3143.0444 -3143.0444 -3217.2672 -3217.2672 287.25008 287.25008 43027.034 43027.034 -534.96828 -534.96828 Loop time of 38.8129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.781 hours/ns, 25.765 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.429 | 38.429 | 38.429 | 0.0 | 99.01 Neigh | 0.20174 | 0.20174 | 0.20174 | 0.0 | 0.52 Comm | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13814 | 0.13814 | 0.13814 | 0.0 | 0.36 Other | | 0.008882 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119002 ave 119002 max 119002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119002 Ave neighs/atom = 59.501 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823129880347, Press = 0.814221291174764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3143.0444 -3143.0444 -3217.2672 -3217.2672 287.25008 287.25008 43027.034 43027.034 -534.96828 -534.96828 27000 -3144.3532 -3144.3532 -3218.2493 -3218.2493 285.98536 285.98536 42830.593 42830.593 19.033075 19.033075 Loop time of 37.2403 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.853 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.837 | 36.837 | 36.837 | 0.0 | 98.92 Neigh | 0.21589 | 0.21589 | 0.21589 | 0.0 | 0.58 Comm | 0.048248 | 0.048248 | 0.048248 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.32 Other | | 0.02125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59521 ave 59521 max 59521 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119042 ave 119042 max 119042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119042 Ave neighs/atom = 59.521 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821989069398, Press = -0.674241404899722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3144.3532 -3144.3532 -3218.2493 -3218.2493 285.98536 285.98536 42830.593 42830.593 19.033075 19.033075 28000 -3142.1182 -3142.1182 -3216.841 -3216.841 289.18469 289.18469 42834.915 42834.915 28.555405 28.555405 Loop time of 35.362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.443 ns/day, 9.823 hours/ns, 28.279 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.903 | 34.903 | 34.903 | 0.0 | 98.70 Neigh | 0.22852 | 0.22852 | 0.22852 | 0.0 | 0.65 Comm | 0.060906 | 0.060906 | 0.060906 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 0.42 Other | | 0.02213 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3184 ave 3184 max 3184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59604 ave 59604 max 59604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119208 ave 119208 max 119208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119208 Ave neighs/atom = 59.604 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.715123476465, Press = 0.359013148771812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3142.1182 -3142.1182 -3216.841 -3216.841 289.18469 289.18469 42834.915 42834.915 28.555405 28.555405 29000 -3144.7496 -3144.7496 -3217.1541 -3217.1541 280.2132 280.2132 42761.313 42761.313 75.306868 75.306868 Loop time of 37.3797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.311 ns/day, 10.383 hours/ns, 26.752 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.997 | 36.997 | 36.997 | 0.0 | 98.98 Neigh | 0.20475 | 0.20475 | 0.20475 | 0.0 | 0.55 Comm | 0.047896 | 0.047896 | 0.047896 | 0.0 | 0.13 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.32 Other | | 0.008999 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119382 ave 119382 max 119382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119382 Ave neighs/atom = 59.691 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.700415203134, Press = -0.354531081508945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3144.7496 -3144.7496 -3217.1541 -3217.1541 280.2132 280.2132 42761.313 42761.313 75.306868 75.306868 30000 -3143.7351 -3143.7351 -3217.7162 -3217.7162 286.31443 286.31443 42760.581 42760.581 158.7305 158.7305 Loop time of 36.7321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.224 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.348 | 36.348 | 36.348 | 0.0 | 98.95 Neigh | 0.21835 | 0.21835 | 0.21835 | 0.0 | 0.59 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.37 Other | | 0.008875 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119158 ave 119158 max 119158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119158 Ave neighs/atom = 59.579 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592428476184, Press = 0.787804611106092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3143.7351 -3143.7351 -3217.7162 -3217.7162 286.31443 286.31443 42760.581 42760.581 158.7305 158.7305 31000 -3138.7296 -3138.7296 -3216.442 -3216.442 300.75492 300.75492 42970.9 42970.9 -211.94848 -211.94848 Loop time of 37.3773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.383 hours/ns, 26.754 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.947 | 36.947 | 36.947 | 0.0 | 98.85 Neigh | 0.19762 | 0.19762 | 0.19762 | 0.0 | 0.53 Comm | 0.036711 | 0.036711 | 0.036711 | 0.0 | 0.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17419 | 0.17419 | 0.17419 | 0.0 | 0.47 Other | | 0.02173 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119202 ave 119202 max 119202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119202 Ave neighs/atom = 59.601 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.644719898589, Press = 2.05181456953163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3138.7296 -3138.7296 -3216.442 -3216.442 300.75492 300.75492 42970.9 42970.9 -211.94848 -211.94848 32000 -3139.9327 -3139.9327 -3217.79 -3217.79 301.31606 301.31606 43126.311 43126.311 -659.4668 -659.4668 Loop time of 34.5774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.605 hours/ns, 28.921 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.228 | 34.228 | 34.228 | 0.0 | 98.99 Neigh | 0.17615 | 0.17615 | 0.17615 | 0.0 | 0.51 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.37 Other | | 0.008971 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.789524023405, Press = 0.407963462493851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3139.9327 -3139.9327 -3217.79 -3217.79 301.31606 301.31606 43126.311 43126.311 -659.4668 -659.4668 33000 -3142.8907 -3142.8907 -3218.4844 -3218.4844 292.55525 292.55525 42853.033 42853.033 -87.194976 -87.194976 Loop time of 30.9678 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.602 hours/ns, 32.292 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.588 | 30.588 | 30.588 | 0.0 | 98.78 Neigh | 0.17975 | 0.17975 | 0.17975 | 0.0 | 0.58 Comm | 0.059677 | 0.059677 | 0.059677 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11777 | 0.11777 | 0.11777 | 0.0 | 0.38 Other | | 0.02211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.782700370292, Press = -0.449090718105841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3142.8907 -3142.8907 -3218.4844 -3218.4844 292.55525 292.55525 42853.033 42853.033 -87.194976 -87.194976 34000 -3143.3514 -3143.3514 -3219.2647 -3219.2647 293.79258 293.79258 42617.016 42617.016 566.39866 566.39866 Loop time of 32.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.931 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.979 | 31.979 | 31.979 | 0.0 | 98.91 Neigh | 0.16326 | 0.16326 | 0.16326 | 0.0 | 0.50 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.43 Other | | 0.008825 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59591 ave 59591 max 59591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119182 ave 119182 max 119182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119182 Ave neighs/atom = 59.591 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.817731325794, Press = -0.109977979922372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3143.3514 -3143.3514 -3219.2647 -3219.2647 293.79258 293.79258 42617.016 42617.016 566.39866 566.39866 35000 -3138.6831 -3138.6831 -3215.8878 -3215.8878 298.79039 298.79039 42840.824 42840.824 129.24162 129.24162 Loop time of 30.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.113 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.847 | 29.847 | 29.847 | 0.0 | 98.83 Neigh | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.56 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.51 Other | | 0.009033 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119136 ave 119136 max 119136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119136 Ave neighs/atom = 59.568 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896529723034, Press = 1.31010998672432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3138.6831 -3138.6831 -3215.8878 -3215.8878 298.79039 298.79039 42840.824 42840.824 129.24162 129.24162 36000 -3144.3724 -3144.3724 -3218.3105 -3218.3105 286.14835 286.14835 43193.032 43193.032 -1021.6903 -1021.6903 Loop time of 27.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 3.101 ns/day, 7.741 hours/ns, 35.886 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.576 | 27.576 | 27.576 | 0.0 | 98.96 Neigh | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.53 Comm | 0.021844 | 0.021844 | 0.021844 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11075 | 0.11075 | 0.11075 | 0.0 | 0.40 Other | | 0.008719 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59419 ave 59419 max 59419 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118838 ave 118838 max 118838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118838 Ave neighs/atom = 59.419 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903776421869, Press = 1.11795647094375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3144.3724 -3144.3724 -3218.3105 -3218.3105 286.14835 286.14835 43193.032 43193.032 -1021.6903 -1021.6903 37000 -3141.913 -3141.913 -3217.0843 -3217.0843 290.92088 290.92088 42959.296 42959.296 -292.55734 -292.55734 Loop time of 27.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 3.161 ns/day, 7.593 hours/ns, 36.582 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.051 | 27.051 | 27.051 | 0.0 | 98.96 Neigh | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.57 Comm | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.08 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.097761 | 0.097761 | 0.097761 | 0.0 | 0.36 Other | | 0.008878 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118974 ave 118974 max 118974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118974 Ave neighs/atom = 59.487 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860059755232, Press = -0.736096713962508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3141.913 -3141.913 -3217.0843 -3217.0843 290.92088 290.92088 42959.296 42959.296 -292.55734 -292.55734 38000 -3141.8541 -3141.8541 -3219.1603 -3219.1603 299.18284 299.18284 42682.675 42682.675 414.18145 414.18145 Loop time of 25.2895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.025 hours/ns, 39.542 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.998 | 24.998 | 24.998 | 0.0 | 98.85 Neigh | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.58 Comm | 0.023934 | 0.023934 | 0.023934 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.44 Other | | 0.009212 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119258 ave 119258 max 119258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119258 Ave neighs/atom = 59.629 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.910658957264, Press = -0.247327223182564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3141.8541 -3141.8541 -3219.1603 -3219.1603 299.18284 299.18284 42682.675 42682.675 414.18145 414.18145 39000 -3139.3391 -3139.3391 -3216.1199 -3216.1199 297.14948 297.14948 42918.739 42918.739 -54.041158 -54.041158 Loop time of 24.0664 on 1 procs for 1000 steps with 2000 atoms Performance: 3.590 ns/day, 6.685 hours/ns, 41.552 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.789 | 23.789 | 23.789 | 0.0 | 98.85 Neigh | 0.11615 | 0.11615 | 0.11615 | 0.0 | 0.48 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.47 Other | | 0.008819 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119204 ave 119204 max 119204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119204 Ave neighs/atom = 59.602 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932031391338, Press = 0.460937041659314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3139.3391 -3139.3391 -3216.1199 -3216.1199 297.14948 297.14948 42918.739 42918.739 -54.041158 -54.041158 40000 -3143.443 -3143.443 -3218.7345 -3218.7345 291.38615 291.38615 42901.549 42901.549 -189.44681 -189.44681 Loop time of 24.3373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.089 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.081 | 24.081 | 24.081 | 0.0 | 98.95 Neigh | 0.12732 | 0.12732 | 0.12732 | 0.0 | 0.52 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.09 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.098185 | 0.098185 | 0.098185 | 0.0 | 0.40 Other | | 0.00905 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119002 ave 119002 max 119002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119002 Ave neighs/atom = 59.501 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.923549016081, Press = -0.916118889988781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3143.443 -3143.443 -3218.7345 -3218.7345 291.38615 291.38615 42901.549 42901.549 -189.44681 -189.44681 41000 -3140.8047 -3140.8047 -3218.7136 -3218.7136 301.51545 301.51545 42751.882 42751.882 272.92191 272.92191 Loop time of 24.7827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.884 hours/ns, 40.351 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.529 | 24.529 | 24.529 | 0.0 | 98.98 Neigh | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.49 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10131 | 0.10131 | 0.10131 | 0.0 | 0.41 Other | | 0.008889 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59533 ave 59533 max 59533 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119066 ave 119066 max 119066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119066 Ave neighs/atom = 59.533 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858681386636, Press = -0.831993720398107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3140.8047 -3140.8047 -3218.7136 -3218.7136 301.51545 301.51545 42751.882 42751.882 272.92191 272.92191 42000 -3144.271 -3144.271 -3219.4791 -3219.4791 291.06288 291.06288 42479.77 42479.77 1023.0858 1023.0858 Loop time of 23.5094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.675 ns/day, 6.530 hours/ns, 42.536 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.264 | 23.264 | 23.264 | 0.0 | 98.96 Neigh | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.48 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.09 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.43 Other | | 0.009027 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119380 ave 119380 max 119380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119380 Ave neighs/atom = 59.69 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881384376905, Press = 0.185827625269549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3144.271 -3144.271 -3219.4791 -3219.4791 291.06288 291.06288 42479.77 42479.77 1023.0858 1023.0858 43000 -3142.073 -3142.073 -3219.3242 -3219.3242 298.97034 298.97034 42839.481 42839.481 -44.594052 -44.594052 Loop time of 24.7886 on 1 procs for 1000 steps with 2000 atoms Performance: 3.485 ns/day, 6.886 hours/ns, 40.341 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.49 | 24.49 | 24.49 | 0.0 | 98.80 Neigh | 0.16698 | 0.16698 | 0.16698 | 0.0 | 0.67 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1005 | 0.1005 | 0.1005 | 0.0 | 0.41 Other | | 0.008899 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119180 ave 119180 max 119180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119180 Ave neighs/atom = 59.59 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.858064597875, Press = 1.02269766113214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3142.073 -3142.073 -3219.3242 -3219.3242 298.97034 298.97034 42839.481 42839.481 -44.594052 -44.594052 44000 -3143.9395 -3143.9395 -3218.6576 -3218.6576 289.16691 289.16691 42959.89 42959.89 -447.28442 -447.28442 Loop time of 24.5879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.670 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.339 | 24.339 | 24.339 | 0.0 | 98.99 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.45 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10655 | 0.10655 | 0.10655 | 0.0 | 0.43 Other | | 0.008995 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59523 ave 59523 max 59523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.821981896494, Press = 0.518292626793966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3143.9395 -3143.9395 -3218.6576 -3218.6576 289.16691 289.16691 42959.89 42959.89 -447.28442 -447.28442 45000 -3141.0359 -3141.0359 -3217.953 -3217.953 297.67707 297.67707 42861.985 42861.985 5.0384676 5.0384676 Loop time of 24.2614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.218 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.004 | 24.004 | 24.004 | 0.0 | 98.94 Neigh | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.52 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.09 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10058 | 0.10058 | 0.10058 | 0.0 | 0.41 Other | | 0.008918 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119054 ave 119054 max 119054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119054 Ave neighs/atom = 59.527 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.836736611425, Press = -0.294169345955494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3141.0359 -3141.0359 -3217.953 -3217.953 297.67707 297.67707 42861.985 42861.985 5.0384676 5.0384676 46000 -3141.8003 -3141.8003 -3218.6257 -3218.6257 297.32235 297.32235 42712.3 42712.3 347.44579 347.44579 Loop time of 24.192 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.720 hours/ns, 41.336 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.928 | 23.928 | 23.928 | 0.0 | 98.91 Neigh | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.51 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.46 Other | | 0.008878 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119168 ave 119168 max 119168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119168 Ave neighs/atom = 59.584 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915825246733, Press = -0.544814632333245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3141.8003 -3141.8003 -3218.6257 -3218.6257 297.32235 297.32235 42712.3 42712.3 347.44579 347.44579 47000 -3141.9448 -3141.9448 -3218.6525 -3218.6525 296.86658 296.86658 42685.434 42685.434 396.09659 396.09659 Loop time of 25.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 3.347 ns/day, 7.171 hours/ns, 38.736 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.529 | 25.529 | 25.529 | 0.0 | 98.89 Neigh | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.58 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.39 Other | | 0.008944 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119288 ave 119288 max 119288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119288 Ave neighs/atom = 59.644 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937262517847, Press = 0.733205761593377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3141.9448 -3141.9448 -3218.6525 -3218.6525 296.86658 296.86658 42685.434 42685.434 396.09659 396.09659 48000 -3142.5271 -3142.5271 -3218.2725 -3218.2725 293.14245 293.14245 42941.039 42941.039 -258.86519 -258.86519 Loop time of 24.9646 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.685 | 24.685 | 24.685 | 0.0 | 98.88 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.54 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 0.14 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10103 | 0.10103 | 0.10103 | 0.0 | 0.40 Other | | 0.009021 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.48 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926836573722, Press = 0.534454138589064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3142.5271 -3142.5271 -3218.2725 -3218.2725 293.14245 293.14245 42941.039 42941.039 -258.86519 -258.86519 49000 -3142.533 -3142.533 -3216.6903 -3216.6903 286.9964 286.9964 42972.284 42972.284 -304.85204 -304.85204 Loop time of 24.1318 on 1 procs for 1000 steps with 2000 atoms Performance: 3.580 ns/day, 6.703 hours/ns, 41.439 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.903 | 23.903 | 23.903 | 0.0 | 99.05 Neigh | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.46 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088116 | 0.088116 | 0.088116 | 0.0 | 0.37 Other | | 0.008834 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.895694212551, Press = 0.648614435810855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3142.533 -3142.533 -3216.6903 -3216.6903 286.9964 286.9964 42972.284 42972.284 -304.85204 -304.85204 50000 -3139.7376 -3139.7376 -3216.8196 -3216.8196 298.31545 298.31545 42888.624 42888.624 -59.019797 -59.019797 Loop time of 23.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.608 ns/day, 6.652 hours/ns, 41.761 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.673 | 23.673 | 23.673 | 0.0 | 98.86 Neigh | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.54 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.42 Other | | 0.008941 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.879880153253, Press = -0.0741946660939827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3139.7376 -3139.7376 -3216.8196 -3216.8196 298.31545 298.31545 42888.624 42888.624 -59.019797 -59.019797 51000 -3143.54 -3143.54 -3217.5149 -3217.5149 286.29066 286.29066 42745.266 42745.266 265.87541 265.87541 Loop time of 22.0818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.913 ns/day, 6.134 hours/ns, 45.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 98.96 Neigh | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.50 Comm | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087126 | 0.087126 | 0.087126 | 0.0 | 0.39 Other | | 0.008781 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3186 ave 3186 max 3186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119196 ave 119196 max 119196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119196 Ave neighs/atom = 59.598 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.928747712756, Press = 0.425665941370436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3143.54 -3143.54 -3217.5149 -3217.5149 286.29066 286.29066 42745.266 42745.266 265.87541 265.87541 52000 -3139.5246 -3139.5246 -3215.9256 -3215.9256 295.67979 295.67979 43008.552 43008.552 -332.53753 -332.53753 Loop time of 22.1994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.166 hours/ns, 45.046 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.968 | 21.968 | 21.968 | 0.0 | 98.96 Neigh | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.50 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088536 | 0.088536 | 0.088536 | 0.0 | 0.40 Other | | 0.00903 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.938167922714, Press = 0.457309657484207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3139.5246 -3139.5246 -3215.9256 -3215.9256 295.67979 295.67979 43008.552 43008.552 -332.53753 -332.53753 53000 -3143.2746 -3143.2746 -3217.8058 -3217.8058 288.44369 288.44369 42885.172 42885.172 -178.8167 -178.8167 Loop time of 22.1613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.899 ns/day, 6.156 hours/ns, 45.124 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 98.97 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.50 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.10 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.086963 | 0.086963 | 0.086963 | 0.0 | 0.39 Other | | 0.00887 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119188 ave 119188 max 119188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119188 Ave neighs/atom = 59.594 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954833241432, Press = 0.321546524971522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.99 | 10.99 | 10.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3143.2746 -3143.2746 -3217.8058 -3217.8058 288.44369 288.44369 42885.172 42885.172 -178.8167 -178.8167 54000 -3139.2926 -3139.2926 -3216.1564 -3216.1564 297.47078 297.47078 42932.031 42932.031 -162.37188 -162.37188 Loop time of 22.4069 on 1 procs for 1000 steps with 2000 atoms Performance: 3.856 ns/day, 6.224 hours/ns, 44.629 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.173 | 22.173 | 22.173 | 0.0 | 98.96 Neigh | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.51 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.087874 | 0.087874 | 0.087874 | 0.0 | 0.39 Other | | 0.008971 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119120 ave 119120 max 119120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119120 Ave neighs/atom = 59.56 Neighbor list builds = 23 Dangerous builds = 0 if "${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" 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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 42841.8428657432 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0