# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000684023 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7605.7013 -7605.7013 -7676.2809 -7676.2809 273.15 273.15 23812.216 23812.216 3165.902 3165.902 1000 -7535.8037 -7535.8037 -7602.7216 -7602.7216 258.9792 258.9792 23989.147 23989.147 2284.8777 2284.8777 Loop time of 41.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.890 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.453 | 41.453 | 41.453 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073083 | 0.073083 | 0.073083 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28131 | 0.28131 | 0.28131 | 0.0 | 0.67 Other | | 0.05002 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7535.8037 -7535.8037 -7602.7216 -7602.7216 258.9792 258.9792 23989.147 23989.147 2284.8777 2284.8777 2000 -7532.4267 -7532.4267 -7603.8394 -7603.8394 276.37452 276.37452 24027.113 24027.113 -1079.0121 -1079.0121 Loop time of 50.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.707 ns/day, 14.056 hours/ns, 19.763 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.023 | 50.023 | 50.023 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 0.39 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32543 | 0.32543 | 0.32543 | 0.0 | 0.64 Other | | 0.05427 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632100 ave 632100 max 632100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632100 Ave neighs/atom = 316.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7532.4267 -7532.4267 -7603.8394 -7603.8394 276.37452 276.37452 24027.113 24027.113 -1079.0121 -1079.0121 3000 -7536.8717 -7536.8717 -7604.5872 -7604.5872 262.06617 262.06617 24029.991 24029.991 -1380.9119 -1380.9119 Loop time of 47.2891 on 1 procs for 1000 steps with 2000 atoms Performance: 1.827 ns/day, 13.136 hours/ns, 21.147 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.664 | 46.664 | 46.664 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.36 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.406 | 0.406 | 0.406 | 0.0 | 0.86 Other | | 0.04813 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633764 ave 633764 max 633764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633764 Ave neighs/atom = 316.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7536.8717 -7536.8717 -7604.5872 -7604.5872 262.06617 262.06617 24029.991 24029.991 -1380.9119 -1380.9119 4000 -7532.4263 -7532.4263 -7603.4718 -7603.4718 274.95376 274.95376 24003.851 24003.851 887.96345 887.96345 Loop time of 45.5303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.647 hours/ns, 21.963 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.04 | 45.04 | 45.04 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.28471 | 0.28471 | 0.28471 | 0.0 | 0.63 Other | | 0.03458 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632416 ave 632416 max 632416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632416 Ave neighs/atom = 316.208 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7532.4263 -7532.4263 -7603.4718 -7603.4718 274.95376 274.95376 24003.851 24003.851 887.96345 887.96345 5000 -7536.1771 -7536.1771 -7605.1025 -7605.1025 266.74844 266.74844 23980.02 23980.02 2501.2628 2501.2628 Loop time of 42.9984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.944 hours/ns, 23.257 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.496 | 42.496 | 42.496 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1397 | 0.1397 | 0.1397 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30644 | 0.30644 | 0.30644 | 0.0 | 0.71 Other | | 0.05584 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633996 ave 633996 max 633996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633996 Ave neighs/atom = 316.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.397799286104, Press = -578.035159311807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7536.1771 -7536.1771 -7605.1025 -7605.1025 266.74844 266.74844 23980.02 23980.02 2501.2628 2501.2628 6000 -7534.9192 -7534.9192 -7605.8231 -7605.8231 274.40534 274.40534 24015.142 24015.142 -264.3419 -264.3419 Loop time of 50.1923 on 1 procs for 1000 steps with 2000 atoms Performance: 1.721 ns/day, 13.942 hours/ns, 19.923 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.612 | 49.612 | 49.612 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35292 | 0.35292 | 0.35292 | 0.0 | 0.70 Other | | 0.0169 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634326 ave 634326 max 634326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634326 Ave neighs/atom = 317.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.604367415451, Press = -114.484867901067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7534.9192 -7534.9192 -7605.8231 -7605.8231 274.40534 274.40534 24015.142 24015.142 -264.3419 -264.3419 7000 -7531.7338 -7531.7338 -7604.1457 -7604.1457 280.24181 280.24181 24049.025 24049.025 -2804.9504 -2804.9504 Loop time of 41.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.068 ns/day, 11.608 hours/ns, 23.931 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.308 | 41.308 | 41.308 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13374 | 0.13374 | 0.13374 | 0.0 | 0.32 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.30708 | 0.30708 | 0.30708 | 0.0 | 0.73 Other | | 0.03826 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632622 ave 632622 max 632622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632622 Ave neighs/atom = 316.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.788479103382, Press = -40.7144397761637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7531.7338 -7531.7338 -7604.1457 -7604.1457 280.24181 280.24181 24049.025 24049.025 -2804.9504 -2804.9504 8000 -7533.4984 -7533.4984 -7602.9878 -7602.9878 268.9313 268.9313 24019.745 24019.745 -211.3384 -211.3384 Loop time of 40.949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.375 hours/ns, 24.421 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.445 | 40.445 | 40.445 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20818 | 0.20818 | 0.20818 | 0.0 | 0.51 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25019 | 0.25019 | 0.25019 | 0.0 | 0.61 Other | | 0.04532 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632834 ave 632834 max 632834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632834 Ave neighs/atom = 316.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.807990481752, Press = -10.7045481107129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7533.4984 -7533.4984 -7602.9878 -7602.9878 268.9313 268.9313 24019.745 24019.745 -211.3384 -211.3384 9000 -7539.0319 -7539.0319 -7605.4672 -7605.4672 257.11127 257.11127 23990.593 23990.593 1530.1462 1530.1462 Loop time of 44.4391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.944 ns/day, 12.344 hours/ns, 22.503 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.004 | 44.004 | 44.004 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15581 | 0.15581 | 0.15581 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2544 | 0.2544 | 0.2544 | 0.0 | 0.57 Other | | 0.02463 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631974 ave 631974 max 631974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631974 Ave neighs/atom = 315.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311735443441, Press = -10.855317231928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7539.0319 -7539.0319 -7605.4672 -7605.4672 257.11127 257.11127 23990.593 23990.593 1530.1462 1530.1462 10000 -7533.3363 -7533.3363 -7605.5999 -7605.5999 279.66756 279.66756 23997.322 23997.322 971.1928 971.1928 Loop time of 39.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 2.204 ns/day, 10.889 hours/ns, 25.510 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.693 | 38.693 | 38.693 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.40 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.31704 | 0.31704 | 0.31704 | 0.0 | 0.81 Other | | 0.03482 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633346 ave 633346 max 633346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633346 Ave neighs/atom = 316.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088829350295, Press = -14.3453079881226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7533.3363 -7533.3363 -7605.5999 -7605.5999 279.66756 279.66756 23997.322 23997.322 971.1928 971.1928 11000 -7538.1292 -7538.1292 -7606.4019 -7606.4019 264.22235 264.22235 24002.706 24002.706 496.77339 496.77339 Loop time of 43.7876 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.3 | 43.3 | 43.3 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13353 | 0.13353 | 0.13353 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32824 | 0.32824 | 0.32824 | 0.0 | 0.75 Other | | 0.02572 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634960 ave 634960 max 634960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634960 Ave neighs/atom = 317.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.730951441391, Press = -22.6190948231113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7538.1292 -7538.1292 -7606.4019 -7606.4019 264.22235 264.22235 24002.706 24002.706 496.77339 496.77339 12000 -7533.9417 -7533.9417 -7603.0735 -7603.0735 267.54713 267.54713 24058.373 24058.373 -3512.5025 -3512.5025 Loop time of 42.9179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.922 hours/ns, 23.300 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.305 | 42.305 | 42.305 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39381 | 0.39381 | 0.39381 | 0.0 | 0.92 Other | | 0.05586 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632728 ave 632728 max 632728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632728 Ave neighs/atom = 316.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761314852577, Press = -15.705679375693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7533.9417 -7533.9417 -7603.0735 -7603.0735 267.54713 267.54713 24058.373 24058.373 -3512.5025 -3512.5025 13000 -7533.0303 -7533.0303 -7604.1828 -7604.1828 275.36727 275.36727 24031.23 24031.23 -1487.7327 -1487.7327 Loop time of 41.0925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.415 hours/ns, 24.335 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.524 | 40.524 | 40.524 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1673 | 0.1673 | 0.1673 | 0.0 | 0.41 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.37041 | 0.37041 | 0.37041 | 0.0 | 0.90 Other | | 0.03046 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632620 ave 632620 max 632620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632620 Ave neighs/atom = 316.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.947989177933, Press = -1.26745641339554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7533.0303 -7533.0303 -7604.1828 -7604.1828 275.36727 275.36727 24031.23 24031.23 -1487.7327 -1487.7327 14000 -7535.7296 -7535.7296 -7604.7459 -7604.7459 267.10025 267.10025 23997.726 23997.726 1031.3506 1031.3506 Loop time of 42.8335 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.898 hours/ns, 23.346 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.285 | 42.285 | 42.285 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35844 | 0.35844 | 0.35844 | 0.0 | 0.84 Other | | 0.04846 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633010 ave 633010 max 633010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633010 Ave neighs/atom = 316.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218693194176, Press = -3.50255931116012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7535.7296 -7535.7296 -7604.7459 -7604.7459 267.10025 267.10025 23997.726 23997.726 1031.3506 1031.3506 15000 -7531.8028 -7531.8028 -7602.5708 -7602.5708 273.87955 273.87955 23992.673 23992.673 1916.5821 1916.5821 Loop time of 42.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.034 ns/day, 11.798 hours/ns, 23.544 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.041 | 42.041 | 42.041 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088834 | 0.088834 | 0.088834 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28045 | 0.28045 | 0.28045 | 0.0 | 0.66 Other | | 0.06291 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634324 ave 634324 max 634324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634324 Ave neighs/atom = 317.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289135267672, Press = -6.55914081716858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7531.8028 -7531.8028 -7602.5708 -7602.5708 273.87955 273.87955 23992.673 23992.673 1916.5821 1916.5821 16000 -7534.7333 -7534.7333 -7605.4662 -7605.4662 273.7437 273.7437 24020.444 24020.444 -735.13292 -735.13292 Loop time of 37.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 2.276 ns/day, 10.546 hours/ns, 26.341 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.518 | 37.518 | 37.518 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2539 | 0.2539 | 0.2539 | 0.0 | 0.67 Other | | 0.02982 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633910 ave 633910 max 633910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633910 Ave neighs/atom = 316.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42759854371, Press = -12.7845909775112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7534.7333 -7534.7333 -7605.4662 -7605.4662 273.7437 273.7437 24020.444 24020.444 -735.13292 -735.13292 17000 -7534.4489 -7534.4489 -7603.2398 -7603.2398 266.22804 266.22804 24057.178 24057.178 -3367.308 -3367.308 Loop time of 41.345 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.187 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.867 | 40.867 | 40.867 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27539 | 0.27539 | 0.27539 | 0.0 | 0.67 Other | | 0.01695 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633068 ave 633068 max 633068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633068 Ave neighs/atom = 316.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.599469159263, Press = -6.46673950684889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7534.4489 -7534.4489 -7603.2398 -7603.2398 266.22804 266.22804 24057.178 24057.178 -3367.308 -3367.308 18000 -7531.6075 -7531.6075 -7603.6033 -7603.6033 278.63124 278.63124 24030.897 24030.897 -1396.5066 -1396.5066 Loop time of 40.1687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.644 | 39.644 | 39.644 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38947 | 0.38947 | 0.38947 | 0.0 | 0.97 Other | | 0.0195 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631454 ave 631454 max 631454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631454 Ave neighs/atom = 315.727 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.636608368337, Press = -0.706760271608116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7531.6075 -7531.6075 -7603.6033 -7603.6033 278.63124 278.63124 24030.897 24030.897 -1396.5066 -1396.5066 19000 -7536.0225 -7536.0225 -7606.0666 -7606.0666 271.07797 271.07797 23989.744 23989.744 1530.7458 1530.7458 Loop time of 42.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.043 ns/day, 11.745 hours/ns, 23.650 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.809 | 41.809 | 41.809 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3198 | 0.3198 | 0.3198 | 0.0 | 0.76 Other | | 0.0166 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633410 ave 633410 max 633410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633410 Ave neighs/atom = 316.705 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.557954701689, Press = -0.728610337819528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7536.0225 -7536.0225 -7606.0666 -7606.0666 271.07797 271.07797 23989.744 23989.744 1530.7458 1530.7458 20000 -7535.346 -7535.346 -7604.2125 -7604.2125 266.5205 266.5205 23988.48 23988.48 1901.4339 1901.4339 Loop time of 40.783 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.329 hours/ns, 24.520 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.317 | 40.317 | 40.317 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33244 | 0.33244 | 0.33244 | 0.0 | 0.82 Other | | 0.0298 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633842 ave 633842 max 633842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633842 Ave neighs/atom = 316.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466852470623, Press = -4.08597947569547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7535.346 -7535.346 -7604.2125 -7604.2125 266.5205 266.5205 23988.48 23988.48 1901.4339 1901.4339 21000 -7532.5365 -7532.5365 -7605.5867 -7605.5867 282.71178 282.71178 24015.605 24015.605 -417.53354 -417.53354 Loop time of 43.8538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.970 ns/day, 12.182 hours/ns, 22.803 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.228 | 43.228 | 43.228 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23376 | 0.23376 | 0.23376 | 0.0 | 0.53 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.33113 | 0.33113 | 0.33113 | 0.0 | 0.76 Other | | 0.06112 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634170 ave 634170 max 634170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634170 Ave neighs/atom = 317.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3373050576, Press = -4.40728919980132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7532.5365 -7532.5365 -7605.5867 -7605.5867 282.71178 282.71178 24015.605 24015.605 -417.53354 -417.53354 22000 -7533.5147 -7533.5147 -7604.6981 -7604.6981 275.48744 275.48744 24011.635 24011.635 -125.20244 -125.20244 Loop time of 41.3209 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.478 hours/ns, 24.201 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.81 | 40.81 | 40.81 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30302 | 0.30302 | 0.30302 | 0.0 | 0.73 Other | | 0.08306 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634088 ave 634088 max 634088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634088 Ave neighs/atom = 317.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305253887875, Press = -3.11294471151912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7533.5147 -7533.5147 -7604.6981 -7604.6981 275.48744 275.48744 24011.635 24011.635 -125.20244 -125.20244 23000 -7534.4561 -7534.4561 -7605.721 -7605.721 275.80249 275.80249 24015.077 24015.077 -389.17352 -389.17352 Loop time of 47.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.807 ns/day, 13.283 hours/ns, 20.913 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.179 | 47.179 | 47.179 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17638 | 0.17638 | 0.17638 | 0.0 | 0.37 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.44521 | 0.44521 | 0.44521 | 0.0 | 0.93 Other | | 0.01697 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634532 ave 634532 max 634532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634532 Ave neighs/atom = 317.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.473767236338, Press = -2.8753273231547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7534.4561 -7534.4561 -7605.721 -7605.721 275.80249 275.80249 24015.077 24015.077 -389.17352 -389.17352 24000 -7531.7267 -7531.7267 -7604.7961 -7604.7961 282.78616 282.78616 23998.194 23998.194 1058.6836 1058.6836 Loop time of 46.871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.020 hours/ns, 21.335 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.267 | 46.267 | 46.267 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19761 | 0.19761 | 0.19761 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3507 | 0.3507 | 0.3507 | 0.0 | 0.75 Other | | 0.05591 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633094 ave 633094 max 633094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633094 Ave neighs/atom = 316.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.49708021442, Press = -1.32402884545222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7531.7267 -7531.7267 -7604.7961 -7604.7961 282.78616 282.78616 23998.194 23998.194 1058.6836 1058.6836 25000 -7536.5652 -7536.5652 -7606.2893 -7606.2893 269.83966 269.83966 23979.105 23979.105 2270.2674 2270.2674 Loop time of 40.7173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.310 hours/ns, 24.560 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.199 | 40.199 | 40.199 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1718 | 0.1718 | 0.1718 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.28378 | 0.28378 | 0.28378 | 0.0 | 0.70 Other | | 0.06276 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634906 ave 634906 max 634906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634906 Ave neighs/atom = 317.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537013928812, Press = -5.04734235385581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7536.5652 -7536.5652 -7606.2893 -7606.2893 269.83966 269.83966 23979.105 23979.105 2270.2674 2270.2674 26000 -7532.4991 -7532.4991 -7603.3908 -7603.3908 274.35824 274.35824 24024.769 24024.769 -1040.4867 -1040.4867 Loop time of 37.6405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.456 hours/ns, 26.567 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.273 | 37.273 | 37.273 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21746 | 0.21746 | 0.21746 | 0.0 | 0.58 Other | | 0.01746 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634696 ave 634696 max 634696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634696 Ave neighs/atom = 317.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539072607841, Press = -5.59845301651236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7532.4991 -7532.4991 -7603.3908 -7603.3908 274.35824 274.35824 24024.769 24024.769 -1040.4867 -1040.4867 27000 -7534.9315 -7534.9315 -7606.1439 -7606.1439 275.59928 275.59928 24043.436 24043.436 -2753.1279 -2753.1279 Loop time of 38.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.253 ns/day, 10.654 hours/ns, 26.072 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.988 | 37.988 | 37.988 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24688 | 0.24688 | 0.24688 | 0.0 | 0.64 Other | | 0.01683 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634812 ave 634812 max 634812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634812 Ave neighs/atom = 317.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502832412693, Press = -2.92275258049671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7534.9315 -7534.9315 -7606.1439 -7606.1439 275.59928 275.59928 24043.436 24043.436 -2753.1279 -2753.1279 28000 -7532.7932 -7532.7932 -7603.7305 -7603.7305 274.53453 274.53453 24010.879 24010.879 89.575375 89.575375 Loop time of 39.5795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.183 ns/day, 10.994 hours/ns, 25.266 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.013 | 39.013 | 39.013 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.36484 | 0.36484 | 0.36484 | 0.0 | 0.92 Other | | 0.05392 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632568 ave 632568 max 632568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632568 Ave neighs/atom = 316.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490672672917, Press = -1.48131183493174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7532.7932 -7532.7932 -7603.7305 -7603.7305 274.53453 274.53453 24010.879 24010.879 89.575375 89.575375 29000 -7535.6651 -7535.6651 -7606.4739 -7606.4739 274.03761 274.03761 24004.953 24004.953 190.82721 190.82721 Loop time of 32.944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.355 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.585 | 32.585 | 32.585 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10922 | 0.10922 | 0.10922 | 0.0 | 0.33 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.00 Modify | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.59 Other | | 0.0538 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634668 ave 634668 max 634668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634668 Ave neighs/atom = 317.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.372647537971, Press = -2.29878205834915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7535.6651 -7535.6651 -7606.4739 -7606.4739 274.03761 274.03761 24004.953 24004.953 190.82721 190.82721 30000 -7535.6054 -7535.6054 -7603.7537 -7603.7537 263.74108 263.74108 24010.841 24010.841 94.346294 94.346294 Loop time of 35.4906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.859 hours/ns, 28.176 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.08 | 35.08 | 35.08 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28155 | 0.28155 | 0.28155 | 0.0 | 0.79 Other | | 0.01771 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634556 ave 634556 max 634556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634556 Ave neighs/atom = 317.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.330572886945, Press = -2.89382821073131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7535.6054 -7535.6054 -7603.7537 -7603.7537 263.74108 263.74108 24010.841 24010.841 94.346294 94.346294 31000 -7533.828 -7533.828 -7605.5906 -7605.5906 277.72862 277.72862 24020.345 24020.345 -875.10211 -875.10211 Loop time of 36.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.367 ns/day, 10.141 hours/ns, 27.393 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.951 | 35.951 | 35.951 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.36 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.40294 | 0.40294 | 0.40294 | 0.0 | 1.10 Other | | 0.01968 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633782 ave 633782 max 633782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633782 Ave neighs/atom = 316.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.277125703778, Press = -3.3374970200538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7533.828 -7533.828 -7605.5906 -7605.5906 277.72862 277.72862 24020.345 24020.345 -875.10211 -875.10211 32000 -7537.3691 -7537.3691 -7606.3734 -7606.3734 267.05378 267.05378 24050.64 24050.64 -3348.0517 -3348.0517 Loop time of 41.7961 on 1 procs for 1000 steps with 2000 atoms Performance: 2.067 ns/day, 11.610 hours/ns, 23.926 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.215 | 41.215 | 41.215 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36144 | 0.36144 | 0.36144 | 0.0 | 0.86 Other | | 0.07518 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634280 ave 634280 max 634280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634280 Ave neighs/atom = 317.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.188579603587, Press = -1.3643977565345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7537.3691 -7537.3691 -7606.3734 -7606.3734 267.05378 267.05378 24050.64 24050.64 -3348.0517 -3348.0517 33000 -7535.8469 -7535.8469 -7605.9785 -7605.9785 271.41647 271.41647 24003.596 24003.596 399.85126 399.85126 Loop time of 38.998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.833 hours/ns, 25.642 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.56 | 38.56 | 38.56 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.35 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.27076 | 0.27076 | 0.27076 | 0.0 | 0.69 Other | | 0.0301 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632416 ave 632416 max 632416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632416 Ave neighs/atom = 316.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.173683976662, Press = 1.39910263062003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7535.8469 -7535.8469 -7605.9785 -7605.9785 271.41647 271.41647 24003.596 24003.596 399.85126 399.85126 34000 -7531.9122 -7531.9122 -7605.0973 -7605.0973 283.23373 283.23373 23983.863 23983.863 2151.3265 2151.3265 Loop time of 40.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.148 hours/ns, 24.918 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.667 | 39.667 | 39.667 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14454 | 0.14454 | 0.14454 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29036 | 0.29036 | 0.29036 | 0.0 | 0.72 Other | | 0.02996 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634324 ave 634324 max 634324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634324 Ave neighs/atom = 317.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194945934545, Press = -1.61666372310038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7531.9122 -7531.9122 -7605.0973 -7605.0973 283.23373 283.23373 23983.863 23983.863 2151.3265 2151.3265 35000 -7535.0746 -7535.0746 -7604.169 -7604.169 267.40237 267.40237 24006.258 24006.258 373.69519 373.69519 Loop time of 39.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.177 ns/day, 11.026 hours/ns, 25.192 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.208 | 39.208 | 39.208 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.64 Other | | 0.07901 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635340 ave 635340 max 635340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635340 Ave neighs/atom = 317.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.214476477973, Press = -2.94776919393971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7535.0746 -7535.0746 -7604.169 -7604.169 267.40237 267.40237 24006.258 24006.258 373.69519 373.69519 36000 -7533.2212 -7533.2212 -7603.5569 -7603.5569 272.20662 272.20662 24024.516 24024.516 -834.57845 -834.57845 Loop time of 38.4949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.693 hours/ns, 25.977 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.942 | 37.942 | 37.942 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.40 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.37895 | 0.37895 | 0.37895 | 0.0 | 0.98 Other | | 0.01876 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634412 ave 634412 max 634412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634412 Ave neighs/atom = 317.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.201439157524, Press = -2.28649718199622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7533.2212 -7533.2212 -7603.5569 -7603.5569 272.20662 272.20662 24024.516 24024.516 -834.57845 -834.57845 37000 -7535.1738 -7535.1738 -7604.2451 -7604.2451 267.3132 267.3132 24031.556 24031.556 -1741.0733 -1741.0733 Loop time of 34.8047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.482 ns/day, 9.668 hours/ns, 28.732 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.514 | 34.514 | 34.514 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15629 | 0.15629 | 0.15629 | 0.0 | 0.45 Other | | 0.01679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632990 ave 632990 max 632990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632990 Ave neighs/atom = 316.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136371595513, Press = -1.40013100336007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7535.1738 -7535.1738 -7604.2451 -7604.2451 267.3132 267.3132 24031.556 24031.556 -1741.0733 -1741.0733 38000 -7537.1125 -7537.1125 -7606.4117 -7606.4117 268.19497 268.19497 23991.602 23991.602 1147.8821 1147.8821 Loop time of 33.6713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.353 hours/ns, 29.699 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.279 | 33.279 | 33.279 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24988 | 0.24988 | 0.24988 | 0.0 | 0.74 Other | | 0.01671 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634168 ave 634168 max 634168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634168 Ave neighs/atom = 317.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.136925828443, Press = 1.10149435183247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7537.1125 -7537.1125 -7606.4117 -7606.4117 268.19497 268.19497 23991.602 23991.602 1147.8821 1147.8821 39000 -7532.9943 -7532.9943 -7605.1874 -7605.1874 279.39486 279.39486 23976.055 23976.055 2783.9603 2783.9603 Loop time of 34.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.533 ns/day, 9.475 hours/ns, 29.318 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.679 | 33.679 | 33.679 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.44 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.24407 | 0.24407 | 0.24407 | 0.0 | 0.72 Other | | 0.03589 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635230 ave 635230 max 635230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635230 Ave neighs/atom = 317.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.123314596418, Press = -1.43074282180151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7532.9943 -7532.9943 -7605.1874 -7605.1874 279.39486 279.39486 23976.055 23976.055 2783.9603 2783.9603 40000 -7536.8093 -7536.8093 -7606.1723 -7606.1723 268.44192 268.44192 23996.857 23996.857 688.78779 688.78779 Loop time of 37.0728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.331 ns/day, 10.298 hours/ns, 26.974 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.64 | 36.64 | 36.64 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12461 | 0.12461 | 0.12461 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29147 | 0.29147 | 0.29147 | 0.0 | 0.79 Other | | 0.01686 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635294 ave 635294 max 635294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635294 Ave neighs/atom = 317.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.097495056032, Press = -2.57413107152344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7536.8093 -7536.8093 -7606.1723 -7606.1723 268.44192 268.44192 23996.857 23996.857 688.78779 688.78779 41000 -7535.4006 -7535.4006 -7606.3654 -7606.3654 274.64116 274.64116 24029.793 24029.793 -1739.0324 -1739.0324 Loop time of 34.5164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.503 ns/day, 9.588 hours/ns, 28.972 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.088 | 34.088 | 34.088 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29529 | 0.29529 | 0.29529 | 0.0 | 0.86 Other | | 0.02996 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635686 ave 635686 max 635686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635686 Ave neighs/atom = 317.843 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132652773869, Press = -1.96540698460204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7535.4006 -7535.4006 -7606.3654 -7606.3654 274.64116 274.64116 24029.793 24029.793 -1739.0324 -1739.0324 42000 -7533.242 -7533.242 -7605.6662 -7605.6662 280.28893 280.28893 24014.319 24014.319 -443.28546 -443.28546 Loop time of 32.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.887 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.978 | 31.978 | 31.978 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 0.78 Other | | 0.0168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633922 ave 633922 max 633922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633922 Ave neighs/atom = 316.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.17406977366, Press = -1.05213881394075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7533.242 -7533.242 -7605.6662 -7605.6662 280.28893 280.28893 24014.319 24014.319 -443.28546 -443.28546 43000 -7533.0565 -7533.0565 -7603.8332 -7603.8332 273.91301 273.91301 24008.258 24008.258 351.71363 351.71363 Loop time of 26.6218 on 1 procs for 1000 steps with 2000 atoms Performance: 3.245 ns/day, 7.395 hours/ns, 37.563 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.202 | 26.202 | 26.202 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17713 | 0.17713 | 0.17713 | 0.0 | 0.67 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2085 | 0.2085 | 0.2085 | 0.0 | 0.78 Other | | 0.03367 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634528 ave 634528 max 634528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634528 Ave neighs/atom = 317.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.170467827852, Press = -1.36645265244214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7533.0565 -7533.0565 -7603.8332 -7603.8332 273.91301 273.91301 24008.258 24008.258 351.71363 351.71363 44000 -7534.0974 -7534.0974 -7604.0177 -7604.0177 270.59876 270.59876 24002.259 24002.259 769.05422 769.05422 Loop time of 24.3235 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.113 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093318 | 0.093318 | 0.093318 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18067 | 0.18067 | 0.18067 | 0.0 | 0.74 Other | | 0.03472 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634522 ave 634522 max 634522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634522 Ave neighs/atom = 317.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.141690490969, Press = -1.39247518710866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7534.0974 -7534.0974 -7604.0177 -7604.0177 270.59876 270.59876 24002.259 24002.259 769.05422 769.05422 45000 -7534.268 -7534.268 -7602.9899 -7602.9899 265.96061 265.96061 24000.81 24000.81 955.94198 955.94198 Loop time of 26.1397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.261 hours/ns, 38.256 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.808 | 25.808 | 25.808 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.21475 | 0.21475 | 0.21475 | 0.0 | 0.82 Other | | 0.01668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634542 ave 634542 max 634542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634542 Ave neighs/atom = 317.271 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.191717446682, Press = -1.99211143259896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7534.268 -7534.268 -7602.9899 -7602.9899 265.96061 265.96061 24000.81 24000.81 955.94198 955.94198 46000 -7536.946 -7536.946 -7605.4249 -7605.4249 265.02017 265.02017 24020.849 24020.849 -988.11312 -988.11312 Loop time of 27.0629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.951 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.769 | 26.769 | 26.769 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077827 | 0.077827 | 0.077827 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18747 | 0.18747 | 0.18747 | 0.0 | 0.69 Other | | 0.02874 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 635242 ave 635242 max 635242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 635242 Ave neighs/atom = 317.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133953667521, Press = -2.37586917733615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7536.946 -7536.946 -7605.4249 -7605.4249 265.02017 265.02017 24020.849 24020.849 -988.11312 -988.11312 47000 -7535.5132 -7535.5132 -7605.9921 -7605.9921 272.76045 272.76045 24035.944 24035.944 -2422.4877 -2422.4877 Loop time of 29.0551 on 1 procs for 1000 steps with 2000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.417 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2184 | 0.2184 | 0.2184 | 0.0 | 0.75 Other | | 0.01661 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633974 ave 633974 max 633974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633974 Ave neighs/atom = 316.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114635120442, Press = -1.24199270284151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7535.5132 -7535.5132 -7605.9921 -7605.9921 272.76045 272.76045 24035.944 24035.944 -2422.4877 -2422.4877 48000 -7530.3545 -7530.3545 -7604.3641 -7604.3641 286.4248 286.4248 24018.913 24018.913 -325.80732 -325.80732 Loop time of 24.8578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.229 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.603 | 24.603 | 24.603 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074121 | 0.074121 | 0.074121 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1507 | 0.1507 | 0.1507 | 0.0 | 0.61 Other | | 0.02963 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634468 ave 634468 max 634468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634468 Ave neighs/atom = 317.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 24010.5653898323 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0