# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324894189835*${_u_distance} variable latticeconst_converted equal 2.855324894189835*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532489418984 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000324011 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevHanSrolovitz_2003_Fe__MO_807997826449_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1219411147 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*${_u_distance}) variable V0_metal equal 23279.1219411147/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1219411147*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1219411147 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8174.2907 -8174.2907 -8244.8702 -8244.8702 273.15 273.15 23279.122 23279.122 3238.3423 3238.3423 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.6843 251.6843 23390.616 23390.616 -2461.5056 -2461.5056 Loop time of 17.5127 on 1 procs for 1000 steps with 2000 atoms Performance: 4.934 ns/day, 4.865 hours/ns, 57.101 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3682 | 0.3682 | 0.3682 | 0.0 | 2.10 Other | | 0.0145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.6843 251.6843 23390.616 23390.616 -2461.5056 -2461.5056 2000 -8099.5293 -8099.5293 -8172.5194 -8172.5194 282.47923 282.47923 23393.166 23393.166 -3126.0894 -3126.0894 Loop time of 18.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.197 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.358 | 18.358 | 18.358 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28798 | 0.28798 | 0.28798 | 0.0 | 1.53 Other | | 0.03439 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8099.5293 -8099.5293 -8172.5194 -8172.5194 282.47923 282.47923 23393.166 23393.166 -3126.0894 -3126.0894 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91207 252.91207 23356.224 23356.224 18.359038 18.359038 Loop time of 16.4693 on 1 procs for 1000 steps with 2000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.719 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.053 | 16.053 | 16.053 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19491 | 0.19491 | 0.19491 | 0.0 | 1.18 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14738 | 0.14738 | 0.14738 | 0.0 | 0.89 Other | | 0.07419 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91207 252.91207 23356.224 23356.224 18.359038 18.359038 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04451 274.04451 23382.027 23382.027 -2020.1288 -2020.1288 Loop time of 17.3374 on 1 procs for 1000 steps with 2000 atoms Performance: 4.983 ns/day, 4.816 hours/ns, 57.679 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.935 | 16.935 | 16.935 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13739 | 0.13739 | 0.13739 | 0.0 | 0.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18928 | 0.18928 | 0.18928 | 0.0 | 1.09 Other | | 0.07551 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277206 ave 277206 max 277206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277206 Ave neighs/atom = 138.603 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04451 274.04451 23382.027 23382.027 -2020.1288 -2020.1288 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67866 262.67866 23363.084 23363.084 -306.39334 -306.39334 Loop time of 18.977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.553 ns/day, 5.271 hours/ns, 52.695 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.476 | 18.476 | 18.476 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11794 | 0.11794 | 0.11794 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30826 | 0.30826 | 0.30826 | 0.0 | 1.62 Other | | 0.07434 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276788 ave 276788 max 276788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276788 Ave neighs/atom = 138.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.858822021735, Press = 316.143062756753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67866 262.67866 23363.084 23363.084 -306.39334 -306.39334 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01848 278.01848 23369.813 23369.813 -979.54161 -979.54161 Loop time of 19.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.577 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 0.62 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.254 | 0.254 | 0.254 | 0.0 | 1.34 Other | | 0.03452 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276564 ave 276564 max 276564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276564 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.225563684152, Press = 38.0992194186151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01848 278.01848 23369.813 23369.813 -979.54161 -979.54161 7000 -8102.6445 -8102.6445 -8173.6103 -8173.6103 274.64514 274.64514 23384.864 23384.864 -1993.5579 -1993.5579 Loop time of 18.8555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.035 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078389 | 0.078389 | 0.078389 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.81 Other | | 0.0143 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.059243038523, Press = -0.966434939883966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8102.6445 -8102.6445 -8173.6103 -8173.6103 274.64514 274.64514 23384.864 23384.864 -1993.5579 -1993.5579 8000 -8099.9805 -8099.9805 -8170.3956 -8170.3956 272.51368 272.51368 23378.103 23378.103 -1561.0186 -1561.0186 Loop time of 17.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 4.878 ns/day, 4.920 hours/ns, 56.454 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.318 | 17.318 | 17.318 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23959 | 0.23959 | 0.23959 | 0.0 | 1.35 Other | | 0.03531 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276052 ave 276052 max 276052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276052 Ave neighs/atom = 138.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.442676870992, Press = -18.4135831332822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8099.9805 -8099.9805 -8170.3956 -8170.3956 272.51368 272.51368 23378.103 23378.103 -1561.0186 -1561.0186 9000 -8096.9353 -8096.9353 -8171.0961 -8171.0961 287.0101 287.0101 23342.475 23342.475 735.2246 735.2246 Loop time of 16.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 5.155 ns/day, 4.656 hours/ns, 59.663 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.422 | 16.422 | 16.422 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063888 | 0.063888 | 0.063888 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24064 | 0.24064 | 0.24064 | 0.0 | 1.44 Other | | 0.03452 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.828800669241, Press = -4.5950525337323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8096.9353 -8096.9353 -8171.0961 -8171.0961 287.0101 287.0101 23342.475 23342.475 735.2246 735.2246 10000 -8100.7691 -8100.7691 -8170.6775 -8170.6775 270.55242 270.55242 23310.896 23310.896 2968.8746 2968.8746 Loop time of 21.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.752 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.48 | 21.48 | 21.48 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097804 | 0.097804 | 0.097804 | 0.0 | 0.45 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.21413 | 0.21413 | 0.21413 | 0.0 | 0.98 Other | | 0.06446 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277048 ave 277048 max 277048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277048 Ave neighs/atom = 138.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.682501665148, Press = 15.1718758246657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8100.7691 -8100.7691 -8170.6775 -8170.6775 270.55242 270.55242 23310.896 23310.896 2968.8746 2968.8746 11000 -8098.6733 -8098.6733 -8170.3716 -8170.3716 277.48 277.48 23332.152 23332.152 1365.4313 1365.4313 Loop time of 23.4111 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.503 hours/ns, 42.715 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.907 | 22.907 | 22.907 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21736 | 0.21736 | 0.21736 | 0.0 | 0.93 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27227 | 0.27227 | 0.27227 | 0.0 | 1.16 Other | | 0.01399 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277470 ave 277470 max 277470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277470 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.814100558989, Press = 15.5002008094029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8098.6733 -8098.6733 -8170.3716 -8170.3716 277.48 277.48 23332.152 23332.152 1365.4313 1365.4313 12000 -8098.1987 -8098.1987 -8171.3576 -8171.3576 283.1324 283.1324 23352.825 23352.825 -72.609904 -72.609904 Loop time of 23.5949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.382 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19711 | 0.19711 | 0.19711 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.222 | 0.222 | 0.222 | 0.0 | 0.94 Other | | 0.05411 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277212 ave 277212 max 277212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277212 Ave neighs/atom = 138.606 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.968921278896, Press = 11.6320663152802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8098.1987 -8098.1987 -8171.3576 -8171.3576 283.1324 283.1324 23352.825 23352.825 -72.609904 -72.609904 13000 -8099.2059 -8099.2059 -8170.1019 -8170.1019 274.37492 274.37492 23351.545 23351.545 231.85614 231.85614 Loop time of 23.7129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.587 hours/ns, 42.171 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.883 | 22.883 | 22.883 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2639 | 0.2639 | 0.2639 | 0.0 | 1.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.50993 | 0.50993 | 0.50993 | 0.0 | 2.15 Other | | 0.05561 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350007356815, Press = 8.42619730612028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8099.2059 -8099.2059 -8170.1019 -8170.1019 274.37492 274.37492 23351.545 23351.545 231.85614 231.85614 14000 -8097.993 -8097.993 -8168.7971 -8168.7971 274.01917 274.01917 23355.658 23355.658 -8.5369469 -8.5369469 Loop time of 22.8789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.776 ns/day, 6.355 hours/ns, 43.708 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.46 | 22.46 | 22.46 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.51 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26236 | 0.26236 | 0.26236 | 0.0 | 1.15 Other | | 0.03907 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276974 ave 276974 max 276974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276974 Ave neighs/atom = 138.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410645746759, Press = 5.88336132551729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8097.993 -8097.993 -8168.7971 -8168.7971 274.01917 274.01917 23355.658 23355.658 -8.5369469 -8.5369469 15000 -8099.5818 -8099.5818 -8168.9581 -8168.9581 268.49334 268.49334 23370.012 23370.012 -936.56286 -936.56286 Loop time of 22.9653 on 1 procs for 1000 steps with 2000 atoms Performance: 3.762 ns/day, 6.379 hours/ns, 43.544 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.363 | 22.363 | 22.363 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.44907 | 0.44907 | 0.44907 | 0.0 | 1.96 Other | | 0.03491 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.642168421106, Press = 6.90388857529593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8099.5818 -8099.5818 -8168.9581 -8168.9581 268.49334 268.49334 23370.012 23370.012 -936.56286 -936.56286 16000 -8099.9551 -8099.9551 -8168.5166 -8168.5166 265.34041 265.34041 23393.172 23393.172 -2601.0378 -2601.0378 Loop time of 23.2925 on 1 procs for 1000 steps with 2000 atoms Performance: 3.709 ns/day, 6.470 hours/ns, 42.932 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.599 | 22.599 | 22.599 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20212 | 0.20212 | 0.20212 | 0.0 | 0.87 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38595 | 0.38595 | 0.38595 | 0.0 | 1.66 Other | | 0.1053 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276912 ave 276912 max 276912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276912 Ave neighs/atom = 138.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.568854566864, Press = 7.62777011796111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8099.9551 -8099.9551 -8168.5166 -8168.5166 265.34041 265.34041 23393.172 23393.172 -2601.0378 -2601.0378 17000 -8100.2859 -8100.2859 -8170.8294 -8170.8294 273.01052 273.01052 23407.333 23407.333 -3520.6481 -3520.6481 Loop time of 23.1195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.422 hours/ns, 43.254 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.742 | 22.742 | 22.742 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13874 | 0.13874 | 0.13874 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20408 | 0.20408 | 0.20408 | 0.0 | 0.88 Other | | 0.03497 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276498 ave 276498 max 276498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276498 Ave neighs/atom = 138.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510756179132, Press = 0.147172319285984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8100.2859 -8100.2859 -8170.8294 -8170.8294 273.01052 273.01052 23407.333 23407.333 -3520.6481 -3520.6481 18000 -8096.7277 -8096.7277 -8168.3614 -8168.3614 277.22974 277.22974 23370.054 23370.054 -894.9002 -894.9002 Loop time of 23.0615 on 1 procs for 1000 steps with 2000 atoms Performance: 3.747 ns/day, 6.406 hours/ns, 43.362 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.351 | 22.351 | 22.351 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25082 | 0.25082 | 0.25082 | 0.0 | 1.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33487 | 0.33487 | 0.33487 | 0.0 | 1.45 Other | | 0.1245 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276252 ave 276252 max 276252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276252 Ave neighs/atom = 138.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577542081188, Press = -1.20513476121873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8096.7277 -8096.7277 -8168.3614 -8168.3614 277.22974 277.22974 23370.054 23370.054 -894.9002 -894.9002 19000 -8100.823 -8100.823 -8170.2016 -8170.2016 268.5023 268.5023 23340.802 23340.802 897.88031 897.88031 Loop time of 23.193 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.585 | 22.585 | 22.585 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24787 | 0.24787 | 0.24787 | 0.0 | 1.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28582 | 0.28582 | 0.28582 | 0.0 | 1.23 Other | | 0.0743 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276846 ave 276846 max 276846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276846 Ave neighs/atom = 138.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.743930961436, Press = -0.739008059270587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8100.823 -8100.823 -8170.2016 -8170.2016 268.5023 268.5023 23340.802 23340.802 897.88031 897.88031 20000 -8098.0835 -8098.0835 -8170.4024 -8170.4024 279.8817 279.8817 23341.837 23341.837 582.52085 582.52085 Loop time of 21.8113 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.848 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.444 | 21.444 | 21.444 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058703 | 0.058703 | 0.058703 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2341 | 0.2341 | 0.2341 | 0.0 | 1.07 Other | | 0.07456 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277160 ave 277160 max 277160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277160 Ave neighs/atom = 138.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.754292702341, Press = 0.0115741091814751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8098.0835 -8098.0835 -8170.4024 -8170.4024 279.8817 279.8817 23341.837 23341.837 582.52085 582.52085 21000 -8097.729 -8097.729 -8169.9324 -8169.9324 279.43445 279.43445 23327.756 23327.756 1926.136 1926.136 Loop time of 21.349 on 1 procs for 1000 steps with 2000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.841 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.902 | 20.902 | 20.902 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13843 | 0.13843 | 0.13843 | 0.0 | 0.65 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27341 | 0.27341 | 0.27341 | 0.0 | 1.28 Other | | 0.03487 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277154 ave 277154 max 277154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277154 Ave neighs/atom = 138.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.729675112239, Press = 1.77698629125826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8097.729 -8097.729 -8169.9324 -8169.9324 279.43445 279.43445 23327.756 23327.756 1926.136 1926.136 22000 -8100.5129 -8100.5129 -8169.2103 -8169.2103 265.8658 265.8658 23342.971 23342.971 877.63518 877.63518 Loop time of 21.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.104 hours/ns, 45.507 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.448 | 21.448 | 21.448 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35338 | 0.35338 | 0.35338 | 0.0 | 1.61 Other | | 0.04435 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.842633320752, Press = 1.06510444686482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8100.5129 -8100.5129 -8169.2103 -8169.2103 265.8658 265.8658 23342.971 23342.971 877.63518 877.63518 23000 -8096.2651 -8096.2651 -8166.4788 -8166.4788 271.73426 271.73426 23360.376 23360.376 10.527517 10.527517 Loop time of 21.1857 on 1 procs for 1000 steps with 2000 atoms Performance: 4.078 ns/day, 5.885 hours/ns, 47.202 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.789 | 20.789 | 20.789 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22335 | 0.22335 | 0.22335 | 0.0 | 1.05 Other | | 0.03445 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276994 ave 276994 max 276994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276994 Ave neighs/atom = 138.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.888394611844, Press = 1.46740460276926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8096.2651 -8096.2651 -8166.4788 -8166.4788 271.73426 271.73426 23360.376 23360.376 10.527517 10.527517 24000 -8099.6587 -8099.6587 -8169.9749 -8169.9749 272.1309 272.1309 23365.684 23365.684 -668.43201 -668.43201 Loop time of 20.9054 on 1 procs for 1000 steps with 2000 atoms Performance: 4.133 ns/day, 5.807 hours/ns, 47.835 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.487 | 20.487 | 20.487 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23566 | 0.23566 | 0.23566 | 0.0 | 1.13 Other | | 0.05522 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277312 ave 277312 max 277312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277312 Ave neighs/atom = 138.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.858517191952, Press = 0.791715786388928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8099.6587 -8099.6587 -8169.9749 -8169.9749 272.1309 272.1309 23365.684 23365.684 -668.43201 -668.43201 25000 -8100.3779 -8100.3779 -8169.0851 -8169.0851 265.90421 265.90421 23363.775 23363.775 -610.26115 -610.26115 Loop time of 20.6984 on 1 procs for 1000 steps with 2000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.313 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.952 | 19.952 | 19.952 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27868 | 0.27868 | 0.27868 | 0.0 | 1.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.42283 | 0.42283 | 0.42283 | 0.0 | 2.04 Other | | 0.04523 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277072 ave 277072 max 277072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277072 Ave neighs/atom = 138.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.876970905649, Press = -0.783544207497705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8100.3779 -8100.3779 -8169.0851 -8169.0851 265.90421 265.90421 23363.775 23363.775 -610.26115 -610.26115 26000 -8099.3354 -8099.3354 -8169.2483 -8169.2483 270.57031 270.57031 23359.194 23359.194 -288.40616 -288.40616 Loop time of 19.1137 on 1 procs for 1000 steps with 2000 atoms Performance: 4.520 ns/day, 5.309 hours/ns, 52.319 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077002 | 0.077002 | 0.077002 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37318 | 0.37318 | 0.37318 | 0.0 | 1.95 Other | | 0.05416 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276914 ave 276914 max 276914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276914 Ave neighs/atom = 138.457 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.813874179706, Press = -1.34937124531425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8099.3354 -8099.3354 -8169.2483 -8169.2483 270.57031 270.57031 23359.194 23359.194 -288.40616 -288.40616 27000 -8101.8195 -8101.8195 -8170.8689 -8170.8689 267.22818 267.22818 23342.72 23342.72 982.28091 982.28091 Loop time of 19.4671 on 1 procs for 1000 steps with 2000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.369 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.1 | 19.1 | 19.1 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19484 | 0.19484 | 0.19484 | 0.0 | 1.00 Other | | 0.03429 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.787916749407, Press = -2.07032795810424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8101.8195 -8101.8195 -8170.8689 -8170.8689 267.22818 267.22818 23342.72 23342.72 982.28091 982.28091 28000 -8098.5821 -8098.5821 -8169.8343 -8169.8343 275.75338 275.75338 23315.135 23315.135 2919.204 2919.204 Loop time of 19.9551 on 1 procs for 1000 steps with 2000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.113 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.444 | 19.444 | 19.444 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27651 | 0.27651 | 0.27651 | 0.0 | 1.39 Other | | 0.07545 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276908 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.836320584717, Press = -1.6051162424823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8098.5821 -8098.5821 -8169.8343 -8169.8343 275.75338 275.75338 23315.135 23315.135 2919.204 2919.204 29000 -8099.8109 -8099.8109 -8169.1325 -8169.1325 268.28165 268.28165 23316.802 23316.802 2754.3566 2754.3566 Loop time of 20.9748 on 1 procs for 1000 steps with 2000 atoms Performance: 4.119 ns/day, 5.826 hours/ns, 47.676 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.541 | 20.541 | 20.541 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14143 | 0.14143 | 0.14143 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25746 | 0.25746 | 0.25746 | 0.0 | 1.23 Other | | 0.03489 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277284 ave 277284 max 277284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277284 Ave neighs/atom = 138.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.857446696163, Press = 1.53422669679524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8099.8109 -8099.8109 -8169.1325 -8169.1325 268.28165 268.28165 23316.802 23316.802 2754.3566 2754.3566 30000 -8098.7705 -8098.7705 -8170.6241 -8170.6241 278.08079 278.08079 23366.125 23366.125 -682.70161 -682.70161 Loop time of 19.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.328 ns/day, 5.545 hours/ns, 50.091 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19479 | 0.19479 | 0.19479 | 0.0 | 0.98 Other | | 0.03532 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277418 ave 277418 max 277418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277418 Ave neighs/atom = 138.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.949436980064, Press = 0.708048045141673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8098.7705 -8098.7705 -8170.6241 -8170.6241 278.08079 278.08079 23366.125 23366.125 -682.70161 -682.70161 31000 -8098.6308 -8098.6308 -8169.4965 -8169.4965 274.25727 274.25727 23356.664 23356.664 70.711228 70.711228 Loop time of 16.8321 on 1 procs for 1000 steps with 2000 atoms Performance: 5.133 ns/day, 4.676 hours/ns, 59.410 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.475 | 16.475 | 16.475 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097981 | 0.097981 | 0.097981 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22464 | 0.22464 | 0.22464 | 0.0 | 1.33 Other | | 0.03432 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276842 ave 276842 max 276842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276842 Ave neighs/atom = 138.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.911766127707, Press = 1.82329064731428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8098.6308 -8098.6308 -8169.4965 -8169.4965 274.25727 274.25727 23356.664 23356.664 70.711228 70.711228 32000 -8103.3078 -8103.3078 -8172.391 -8172.391 267.35897 267.35897 23383.702 23383.702 -2258.0962 -2258.0962 Loop time of 18.1541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.084 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21951 | 0.21951 | 0.21951 | 0.0 | 1.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25686 | 0.25686 | 0.25686 | 0.0 | 1.41 Other | | 0.03489 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276802 ave 276802 max 276802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276802 Ave neighs/atom = 138.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.857897745613, Press = 1.12257774573635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8103.3078 -8103.3078 -8172.391 -8172.391 267.35897 267.35897 23383.702 23383.702 -2258.0962 -2258.0962 33000 -8098.1188 -8098.1188 -8170.1807 -8170.1807 278.88731 278.88731 23408.348 23408.348 -3605.424 -3605.424 Loop time of 18.5815 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.817 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.24 | 18.24 | 18.24 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079244 | 0.079244 | 0.079244 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22713 | 0.22713 | 0.22713 | 0.0 | 1.22 Other | | 0.03557 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276244 ave 276244 max 276244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276244 Ave neighs/atom = 138.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.757270046742, Press = -1.4436265024143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8098.1188 -8098.1188 -8170.1807 -8170.1807 278.88731 278.88731 23408.348 23408.348 -3605.424 -3605.424 34000 -8101.01 -8101.01 -8171.6076 -8171.6076 273.22006 273.22006 23369.856 23369.856 -1107.1266 -1107.1266 Loop time of 16.6539 on 1 procs for 1000 steps with 2000 atoms Performance: 5.188 ns/day, 4.626 hours/ns, 60.046 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.266 | 16.266 | 16.266 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077535 | 0.077535 | 0.077535 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25624 | 0.25624 | 0.25624 | 0.0 | 1.54 Other | | 0.05415 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276342 ave 276342 max 276342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276342 Ave neighs/atom = 138.171 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.678350666706, Press = -2.98738860373978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8101.01 -8101.01 -8171.6076 -8171.6076 273.22006 273.22006 23369.856 23369.856 -1107.1266 -1107.1266 35000 -8097.7487 -8097.7487 -8169.8512 -8169.8512 279.04414 279.04414 23345.12 23345.12 890.10424 890.10424 Loop time of 18.0673 on 1 procs for 1000 steps with 2000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.348 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.714 | 17.714 | 17.714 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076648 | 0.076648 | 0.076648 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20291 | 0.20291 | 0.20291 | 0.0 | 1.12 Other | | 0.07382 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276576 ave 276576 max 276576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276576 Ave neighs/atom = 138.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.600397807097, Press = -1.00604477580438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8097.7487 -8097.7487 -8169.8512 -8169.8512 279.04414 279.04414 23345.12 23345.12 890.10424 890.10424 36000 -8102.9006 -8102.9006 -8173.1354 -8173.1354 271.81561 271.81561 23331.849 23331.849 1138.6085 1138.6085 Loop time of 19.4366 on 1 procs for 1000 steps with 2000 atoms Performance: 4.445 ns/day, 5.399 hours/ns, 51.449 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.94 | 18.94 | 18.94 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097347 | 0.097347 | 0.097347 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3441 | 0.3441 | 0.3441 | 0.0 | 1.77 Other | | 0.05475 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277214 ave 277214 max 277214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277214 Ave neighs/atom = 138.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.541184778815, Press = 0.657440730406184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8102.9006 -8102.9006 -8173.1354 -8173.1354 271.81561 271.81561 23331.849 23331.849 1138.6085 1138.6085 37000 -8099.5885 -8099.5885 -8168.7759 -8168.7759 267.76232 267.76232 23349.969 23349.969 254.33972 254.33972 Loop time of 20.4981 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.785 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.904 | 19.904 | 19.904 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12658 | 0.12658 | 0.12658 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40325 | 0.40325 | 0.40325 | 0.0 | 1.97 Other | | 0.06417 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277040 ave 277040 max 277040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277040 Ave neighs/atom = 138.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.481603634752, Press = 1.72840196826099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8099.5885 -8099.5885 -8168.7759 -8168.7759 267.76232 267.76232 23349.969 23349.969 254.33972 254.33972 38000 -8101.4295 -8101.4295 -8171.2233 -8171.2233 270.10922 270.10922 23374.926 23374.926 -1569.3732 -1569.3732 Loop time of 20.6209 on 1 procs for 1000 steps with 2000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.495 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.176 | 20.176 | 20.176 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30281 | 0.30281 | 0.30281 | 0.0 | 1.47 Other | | 0.01426 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277142 ave 277142 max 277142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277142 Ave neighs/atom = 138.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41367130579, Press = 1.81941767026851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8101.4295 -8101.4295 -8171.2233 -8171.2233 270.10922 270.10922 23374.926 23374.926 -1569.3732 -1569.3732 39000 -8100.6734 -8100.6734 -8171.3954 -8171.3954 273.70134 273.70134 23419.914 23419.914 -4509.2214 -4509.2214 Loop time of 19.2885 on 1 procs for 1000 steps with 2000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.844 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.865 | 18.865 | 18.865 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096869 | 0.096869 | 0.096869 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23247 | 0.23247 | 0.23247 | 0.0 | 1.21 Other | | 0.09427 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276604 ave 276604 max 276604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276604 Ave neighs/atom = 138.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.437906712393, Press = 0.0921202143978375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8100.6734 -8100.6734 -8171.3954 -8171.3954 273.70134 273.70134 23419.914 23419.914 -4509.2214 -4509.2214 40000 -8102.3521 -8102.3521 -8171.6668 -8171.6668 268.2551 268.2551 23373.885 23373.885 -1709.3813 -1709.3813 Loop time of 19.2301 on 1 procs for 1000 steps with 2000 atoms Performance: 4.493 ns/day, 5.342 hours/ns, 52.002 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077396 | 0.077396 | 0.077396 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35583 | 0.35583 | 0.35583 | 0.0 | 1.85 Other | | 0.03478 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276094 ave 276094 max 276094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276094 Ave neighs/atom = 138.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.410943866196, Press = -0.498424335456473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8102.3521 -8102.3521 -8171.6668 -8171.6668 268.2551 268.2551 23373.885 23373.885 -1709.3813 -1709.3813 41000 -8098.9912 -8098.9912 -8168.59 -8168.59 269.35452 269.35452 23346.051 23346.051 675.24216 675.24216 Loop time of 18.9313 on 1 procs for 1000 steps with 2000 atoms Performance: 4.564 ns/day, 5.259 hours/ns, 52.822 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097108 | 0.097108 | 0.097108 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17113 | 0.17113 | 0.17113 | 0.0 | 0.90 Other | | 0.05405 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276700 ave 276700 max 276700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276700 Ave neighs/atom = 138.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.381369246469, Press = -0.0886472425154324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8098.9912 -8098.9912 -8168.59 -8168.59 269.35452 269.35452 23346.051 23346.051 675.24216 675.24216 42000 -8099.7836 -8099.7836 -8171.3544 -8171.3544 276.98657 276.98657 23322.339 23322.339 2103.6164 2103.6164 Loop time of 19.2751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.354 hours/ns, 51.880 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.811 | 18.811 | 18.811 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.82 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27248 | 0.27248 | 0.27248 | 0.0 | 1.41 Other | | 0.03393 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277162 ave 277162 max 277162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277162 Ave neighs/atom = 138.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.309734626208, Press = 0.271465812803684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8099.7836 -8099.7836 -8171.3544 -8171.3544 276.98657 276.98657 23322.339 23322.339 2103.6164 2103.6164 43000 -8102.027 -8102.027 -8171.3503 -8171.3503 268.28835 268.28835 23317.076 23317.076 2510.5861 2510.5861 Loop time of 19.026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.285 hours/ns, 52.560 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.518 | 18.518 | 18.518 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09634 | 0.09634 | 0.09634 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37759 | 0.37759 | 0.37759 | 0.0 | 1.98 Other | | 0.03375 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277118 ave 277118 max 277118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277118 Ave neighs/atom = 138.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291414876859, Press = 1.16462744140582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8102.027 -8102.027 -8171.3503 -8171.3503 268.28835 268.28835 23317.076 23317.076 2510.5861 2510.5861 44000 -8098.4295 -8098.4295 -8168.8628 -8168.8628 272.58406 272.58406 23334.353 23334.353 1371.6994 1371.6994 Loop time of 18.5792 on 1 procs for 1000 steps with 2000 atoms Performance: 4.650 ns/day, 5.161 hours/ns, 53.824 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.147 | 18.147 | 18.147 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076492 | 0.076492 | 0.076492 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30137 | 0.30137 | 0.30137 | 0.0 | 1.62 Other | | 0.05398 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277450 ave 277450 max 277450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277450 Ave neighs/atom = 138.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.294400812367, Press = 2.13929295222939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8098.4295 -8098.4295 -8168.8628 -8168.8628 272.58406 272.58406 23334.353 23334.353 1371.6994 1371.6994 45000 -8098.1661 -8098.1661 -8168.8469 -8168.8469 273.54177 273.54177 23369.877 23369.877 -956.32323 -956.32323 Loop time of 18.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 4.721 ns/day, 5.083 hours/ns, 54.645 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21184 | 0.21184 | 0.21184 | 0.0 | 1.16 Other | | 0.03384 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277100 ave 277100 max 277100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277100 Ave neighs/atom = 138.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.313950784237, Press = 3.56646126787494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8098.1661 -8098.1661 -8168.8469 -8168.8469 273.54177 273.54177 23369.877 23369.877 -956.32323 -956.32323 46000 -8099.6945 -8099.6945 -8169.3857 -8169.3857 269.71222 269.71222 23383.384 23383.384 -2103.3268 -2103.3268 Loop time of 18.3633 on 1 procs for 1000 steps with 2000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.456 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078849 | 0.078849 | 0.078849 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 1.38 Other | | 0.03414 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276816 ave 276816 max 276816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276816 Ave neighs/atom = 138.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378152417207, Press = 1.50557044756696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8099.6945 -8099.6945 -8169.3857 -8169.3857 269.71222 269.71222 23383.384 23383.384 -2103.3268 -2103.3268 47000 -8099.6931 -8099.6931 -8170.1549 -8170.1549 272.69432 272.69432 23372.505 23372.505 -1161.6624 -1161.6624 Loop time of 17.4294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.957 ns/day, 4.841 hours/ns, 57.374 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.912 | 16.912 | 16.912 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31813 | 0.31813 | 0.31813 | 0.0 | 1.83 Other | | 0.07392 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276908 ave 276908 max 276908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276908 Ave neighs/atom = 138.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40607604593, Press = 0.0969576239195829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8099.6931 -8099.6931 -8170.1549 -8170.1549 272.69432 272.69432 23372.505 23372.505 -1161.6624 -1161.6624 48000 -8100.3629 -8100.3629 -8171.0785 -8171.0785 273.67688 273.67688 23342.223 23342.223 712.79838 712.79838 Loop time of 19.0571 on 1 procs for 1000 steps with 2000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.474 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.732 | 18.732 | 18.732 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057171 | 0.057171 | 0.057171 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.23 Other | | 0.03409 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276724 ave 276724 max 276724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276724 Ave neighs/atom = 138.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443547281434, Press = 0.104653268525529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8100.3629 -8100.3629 -8171.0785 -8171.0785 273.67688 273.67688 23342.223 23342.223 712.79838 712.79838 49000 -8098.2082 -8098.2082 -8169.5751 -8169.5751 276.19695 276.19695 23337.804 23337.804 1327.3374 1327.3374 Loop time of 18.3766 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.105 hours/ns, 54.417 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.053 | 18.053 | 18.053 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076774 | 0.076774 | 0.076774 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23297 | 0.23297 | 0.23297 | 0.0 | 1.27 Other | | 0.01412 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277054 ave 277054 max 277054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277054 Ave neighs/atom = 138.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.42795062194, Press = 0.610932322289206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8098.2082 -8098.2082 -8169.5751 -8169.5751 276.19695 276.19695 23337.804 23337.804 1327.3374 1327.3374 50000 -8101.3076 -8101.3076 -8169.9579 -8169.9579 265.68364 265.68364 23305.852 23305.852 3246.218 3246.218 Loop time of 18.2372 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.066 hours/ns, 54.833 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.913 | 17.913 | 17.913 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096894 | 0.096894 | 0.096894 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.95 Other | | 0.05442 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277098 ave 277098 max 277098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277098 Ave neighs/atom = 138.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.368854192344, Press = 1.01959938584187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8101.3076 -8101.3076 -8169.9579 -8169.9579 265.68364 265.68364 23305.852 23305.852 3246.218 3246.218 51000 -8101.228 -8101.228 -8171.4013 -8171.4013 271.57795 271.57795 23322.232 23322.232 2059.0445 2059.0445 Loop time of 17.3751 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.554 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.034 | 17.034 | 17.034 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076424 | 0.076424 | 0.076424 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.251 | 0.251 | 0.251 | 0.0 | 1.44 Other | | 0.01359 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277550 ave 277550 max 277550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277550 Ave neighs/atom = 138.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.342265611782, Press = 1.56753419918813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8101.228 -8101.228 -8171.4013 -8171.4013 271.57795 271.57795 23322.232 23322.232 2059.0445 2059.0445 52000 -8098.6157 -8098.6157 -8168.7303 -8168.7303 271.35043 271.35043 23340.115 23340.115 997.53113 997.53113 Loop time of 17.8903 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.896 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22218 | 0.22218 | 0.22218 | 0.0 | 1.24 Other | | 0.07417 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277028 ave 277028 max 277028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277028 Ave neighs/atom = 138.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.309821647519, Press = 1.07040419097855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8098.6157 -8098.6157 -8168.7303 -8168.7303 271.35043 271.35043 23340.115 23340.115 997.53113 997.53113 53000 -8103.2008 -8103.2008 -8171.3564 -8171.3564 263.76954 263.76954 23353.149 23353.149 -237.75288 -237.75288 Loop time of 17.8957 on 1 procs for 1000 steps with 2000 atoms Performance: 4.828 ns/day, 4.971 hours/ns, 55.879 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.335 | 17.335 | 17.335 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.36847 | 0.36847 | 0.36847 | 0.0 | 2.06 Other | | 0.07449 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277006 ave 277006 max 277006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277006 Ave neighs/atom = 138.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271495479179, Press = 0.993612950185898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8103.2008 -8103.2008 -8171.3564 -8171.3564 263.76954 263.76954 23353.149 23353.149 -237.75288 -237.75288 54000 -8099.394 -8099.394 -8169.9666 -8169.9666 273.1231 273.1231 23375.967 23375.967 -1338.1978 -1338.1978 Loop time of 17.1457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.324 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057667 | 0.057667 | 0.057667 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30281 | 0.30281 | 0.30281 | 0.0 | 1.77 Other | | 0.05369 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276828 ave 276828 max 276828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276828 Ave neighs/atom = 138.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.256765635281, Press = 0.476996479359385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8099.394 -8099.394 -8169.9666 -8169.9666 273.1231 273.1231 23375.967 23375.967 -1338.1978 -1338.1978 55000 -8102.1402 -8102.1402 -8171.9492 -8171.9492 270.16814 270.16814 23368.76 23368.76 -979.68855 -979.68855 Loop time of 17.1792 on 1 procs for 1000 steps with 2000 atoms Performance: 5.029 ns/day, 4.772 hours/ns, 58.210 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.796 | 16.796 | 16.796 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056785 | 0.056785 | 0.056785 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29221 | 0.29221 | 0.29221 | 0.0 | 1.70 Other | | 0.03407 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276612 ave 276612 max 276612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276612 Ave neighs/atom = 138.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.209615220698, Press = -1.0790793548617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8102.1402 -8102.1402 -8171.9492 -8171.9492 270.16814 270.16814 23368.76 23368.76 -979.68855 -979.68855 56000 -8098.0563 -8098.0563 -8168.8275 -8168.8275 273.89179 273.89179 23350.097 23350.097 404.42138 404.42138 Loop time of 16.1961 on 1 procs for 1000 steps with 2000 atoms Performance: 5.335 ns/day, 4.499 hours/ns, 61.743 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.792 | 15.792 | 15.792 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097183 | 0.097183 | 0.097183 | 0.0 | 0.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25259 | 0.25259 | 0.25259 | 0.0 | 1.56 Other | | 0.05388 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276466 ave 276466 max 276466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276466 Ave neighs/atom = 138.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.207830983914, Press = -0.808567570019957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8098.0563 -8098.0563 -8168.8275 -8168.8275 273.89179 273.89179 23350.097 23350.097 404.42138 404.42138 57000 -8097.741 -8097.741 -8168.6828 -8168.6828 274.55209 274.55209 23338.773 23338.773 1006.6269 1006.6269 Loop time of 14.4078 on 1 procs for 1000 steps with 2000 atoms Performance: 5.997 ns/day, 4.002 hours/ns, 69.407 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056666 | 0.056666 | 0.056666 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23147 | 0.23147 | 0.23147 | 0.0 | 1.61 Other | | 0.01385 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276870 ave 276870 max 276870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276870 Ave neighs/atom = 138.435 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23354.7480735399 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0