# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088918447495*${_u_distance} variable latticeconst_converted equal 3.031088918447495*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891844749 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1295338222 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*${_u_distance}) variable V0_metal equal 27848.1295338222/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1295338222*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1295338222 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.421 -10529.421 -10600 -10600 273.15 273.15 27848.13 27848.13 2707.0715 2707.0715 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.706 -2538.706 Loop time of 58.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.271 hours/ns, 17.072 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.429 | 58.429 | 58.429 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030083 | 0.030083 | 0.030083 | 0.0 | 0.05 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.18 Other | | 0.01199 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10453.201 -10453.201 -10529.545 -10529.545 295.45863 295.45863 28071.556 28071.556 -2538.706 -2538.706 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0818 1063.0818 Loop time of 48.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.420 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.803 | 48.803 | 48.803 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027471 | 0.027471 | 0.027471 | 0.0 | 0.06 Output | 5.02e-05 | 5.02e-05 | 5.02e-05 | 0.0 | 0.00 Modify | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.26 Other | | 0.01212 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197806.0 ave 197806 max 197806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197806 Ave neighs/atom = 98.903000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10456.006 -10456.006 -10529.297 -10529.297 283.64535 283.64535 28006.911 28006.911 1063.0818 1063.0818 3000 -10455.792 -10455.792 -10526.15 -10526.15 272.29222 272.29222 28023.427 28023.427 428.61892 428.61892 Loop time of 47.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.766 | 47.766 | 47.766 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02735 | 0.02735 | 0.02735 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.23 Other | | 0.01192 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199064.0 ave 199064 max 199064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199064 Ave neighs/atom = 99.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10455.792 -10455.792 -10526.15 -10526.15 272.29222 272.29222 28023.427 28023.427 428.61892 428.61892 4000 -10455.159 -10455.159 -10523.645 -10523.645 265.04481 265.04481 28036.601 28036.601 -479.80609 -479.80609 Loop time of 47.4111 on 1 procs for 1000 steps with 2000 atoms Performance: 1.822 ns/day, 13.170 hours/ns, 21.092 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.285 | 47.285 | 47.285 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027214 | 0.027214 | 0.027214 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.086659 | 0.086659 | 0.086659 | 0.0 | 0.18 Other | | 0.01177 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198662.0 ave 198662 max 198662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198662 Ave neighs/atom = 99.331000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10455.159 -10455.159 -10523.645 -10523.645 265.04481 265.04481 28036.601 28036.601 -479.80609 -479.80609 5000 -10455.351 -10455.351 -10523.985 -10523.985 265.62384 265.62384 28002.353 28002.353 1577.2535 1577.2535 Loop time of 64.7774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.994 hours/ns, 15.437 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.577 | 64.577 | 64.577 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.25 Other | | 0.01181 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198044.0 ave 198044 max 198044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198044 Ave neighs/atom = 99.022000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 275.643293311882, Press = -844.908076100497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10455.351 -10455.351 -10523.985 -10523.985 265.62384 265.62384 28002.353 28002.353 1577.2535 1577.2535 6000 -10454.778 -10454.778 -10524.635 -10524.635 270.3539 270.3539 28068.948 28068.948 -2374.3728 -2374.3728 Loop time of 87.7674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.380 hours/ns, 11.394 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.506 | 87.506 | 87.506 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047081 | 0.047081 | 0.047081 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.20262 | 0.20262 | 0.20262 | 0.0 | 0.23 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198740.0 ave 198740 max 198740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198740 Ave neighs/atom = 99.370000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.764408999466, Press = -12.1625757005998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10454.778 -10454.778 -10524.635 -10524.635 270.3539 270.3539 28068.948 28068.948 -2374.3728 -2374.3728 7000 -10457.055 -10457.055 -10530.157 -10530.157 282.91311 282.91311 27977.846 27977.846 2525.3699 2525.3699 Loop time of 84.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.519 hours/ns, 11.811 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.46 | 84.46 | 84.46 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026437 | 0.026437 | 0.026437 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.17144 | 0.17144 | 0.17144 | 0.0 | 0.20 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197492.0 ave 197492 max 197492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197492 Ave neighs/atom = 98.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.111841930755, Press = -22.249190540098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10457.055 -10457.055 -10530.157 -10530.157 282.91311 282.91311 27977.846 27977.846 2525.3699 2525.3699 8000 -10453.844 -10453.844 -10527.611 -10527.611 285.48699 285.48699 28055.69 28055.69 -1464.8421 -1464.8421 Loop time of 83.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.031 ns/day, 23.287 hours/ns, 11.928 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.492 | 83.492 | 83.492 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.13 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.22 Other | | 0.04142 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199674.0 ave 199674 max 199674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199674 Ave neighs/atom = 99.837000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.236105879788, Press = -15.1277695123246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10453.844 -10453.844 -10527.611 -10527.611 285.48699 285.48699 28055.69 28055.69 -1464.8421 -1464.8421 9000 -10456.37 -10456.37 -10526.868 -10526.868 272.83276 272.83276 28014.362 28014.362 499.77989 499.77989 Loop time of 75.9302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.092 hours/ns, 13.170 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.648 | 75.648 | 75.648 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 0.32 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198466.0 ave 198466 max 198466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198466 Ave neighs/atom = 99.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.328495007266, Press = -7.40362758680744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.37 -10456.37 -10526.868 -10526.868 272.83276 272.83276 28014.362 28014.362 499.77989 499.77989 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00446 269.00446 28033.545 28033.545 -199.26945 -199.26945 Loop time of 78.3552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.765 hours/ns, 12.762 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.005 | 78.005 | 78.005 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026406 | 0.026406 | 0.026406 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.29189 | 0.29189 | 0.29189 | 0.0 | 0.37 Other | | 0.03159 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198496.0 ave 198496 max 198496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198496 Ave neighs/atom = 99.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.155795164409, Press = -11.2849930752991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10455.1 -10455.1 -10524.608 -10524.608 269.00446 269.00446 28033.545 28033.545 -199.26945 -199.26945 11000 -10456.13 -10456.13 -10524.273 -10524.273 263.72416 263.72416 28023.321 28023.321 360.19512 360.19512 Loop time of 86.3046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.001 ns/day, 23.974 hours/ns, 11.587 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.085 | 86.085 | 86.085 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16128 | 0.16128 | 0.16128 | 0.0 | 0.19 Other | | 0.03156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198430.0 ave 198430 max 198430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198430 Ave neighs/atom = 99.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.133977682032, Press = -5.35214033158923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10456.13 -10456.13 -10524.273 -10524.273 263.72416 263.72416 28023.321 28023.321 360.19512 360.19512 12000 -10456.39 -10456.39 -10525.531 -10525.531 267.58207 267.58207 28026.855 28026.855 221.21496 221.21496 Loop time of 81.3599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.600 hours/ns, 12.291 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.031 | 81.031 | 81.031 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046213 | 0.046213 | 0.046213 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.27138 | 0.27138 | 0.27138 | 0.0 | 0.33 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198354.0 ave 198354 max 198354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198354 Ave neighs/atom = 99.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159476997838, Press = -8.5321754648877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10456.39 -10456.39 -10525.531 -10525.531 267.58207 267.58207 28026.855 28026.855 221.21496 221.21496 13000 -10458.733 -10458.733 -10527.309 -10527.309 265.39611 265.39611 28028.685 28028.685 -299.00867 -299.00867 Loop time of 76.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.155 hours/ns, 13.131 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.907 | 75.907 | 75.907 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066584 | 0.066584 | 0.066584 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.20 Other | | 0.03155 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198472.0 ave 198472 max 198472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198472 Ave neighs/atom = 99.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.22273022888, Press = -4.60275011969333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10458.733 -10458.733 -10527.309 -10527.309 265.39611 265.39611 28028.685 28028.685 -299.00867 -299.00867 14000 -10454.742 -10454.742 -10526.392 -10526.392 277.29364 277.29364 28014.841 28014.841 670.71986 670.71986 Loop time of 81.6291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.675 hours/ns, 12.251 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.42 | 81.42 | 81.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066384 | 0.066384 | 0.066384 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.13146 | 0.13146 | 0.13146 | 0.0 | 0.16 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198686.0 ave 198686 max 198686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198686 Ave neighs/atom = 99.343000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042575601835, Press = -6.96523778027425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10454.742 -10454.742 -10526.392 -10526.392 277.29364 277.29364 28014.841 28014.841 670.71986 670.71986 15000 -10455.819 -10455.819 -10526.148 -10526.148 272.18066 272.18066 28066.484 28066.484 -2166.5767 -2166.5767 Loop time of 81.8518 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.737 hours/ns, 12.217 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.603 | 81.603 | 81.603 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066314 | 0.066314 | 0.066314 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.171 | 0.171 | 0.171 | 0.0 | 0.21 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198968.0 ave 198968 max 198968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198968 Ave neighs/atom = 99.484000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.004169356705, Press = -5.25561685106137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10455.819 -10455.819 -10526.148 -10526.148 272.18066 272.18066 28066.484 28066.484 -2166.5767 -2166.5767 16000 -10452.424 -10452.424 -10520.573 -10520.573 263.74267 263.74267 27979.394 27979.394 2972.8546 2972.8546 Loop time of 84.9517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.598 hours/ns, 11.771 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.799 | 84.799 | 84.799 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.13 Other | | 0.01181 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197948.0 ave 197948 max 197948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197948 Ave neighs/atom = 98.974000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210215307154, Press = -2.48681778858841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10452.424 -10452.424 -10520.573 -10520.573 263.74267 263.74267 27979.394 27979.394 2972.8546 2972.8546 17000 -10456.217 -10456.217 -10526.967 -10526.967 273.81123 273.81123 28062.737 28062.737 -1941.3332 -1941.3332 Loop time of 81.3288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.591 hours/ns, 12.296 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.038 | 81.038 | 81.038 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068084 | 0.068084 | 0.068084 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 0.23 Other | | 0.03153 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199000.0 ave 199000 max 199000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199000 Ave neighs/atom = 99.500000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302180845992, Press = -6.29432484528141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10456.217 -10456.217 -10526.967 -10526.967 273.81123 273.81123 28062.737 28062.737 -1941.3332 -1941.3332 18000 -10452.59 -10452.59 -10523.501 -10523.501 274.43495 274.43495 28023.331 28023.331 443.89586 443.89586 Loop time of 72.6859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.191 hours/ns, 13.758 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.521 | 72.521 | 72.521 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026539 | 0.026539 | 0.026539 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.17 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198126.0 ave 198126 max 198126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198126 Ave neighs/atom = 99.063000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.424078052814, Press = -1.89601768264158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10452.59 -10452.59 -10523.501 -10523.501 274.43495 274.43495 28023.331 28023.331 443.89586 443.89586 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.27786 265.27786 28024.681 28024.681 131.60687 131.60687 Loop time of 68.7824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.106 hours/ns, 14.539 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.608 | 68.608 | 68.608 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065947 | 0.065947 | 0.065947 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.096713 | 0.096713 | 0.096713 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198352.0 ave 198352 max 198352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198352 Ave neighs/atom = 99.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.542766623633, Press = -4.43290425476954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10457.429 -10457.429 -10525.974 -10525.974 265.27786 265.27786 28024.681 28024.681 131.60687 131.60687 20000 -10456.738 -10456.738 -10527.638 -10527.638 274.39214 274.39214 28033.725 28033.725 -444.94071 -444.94071 Loop time of 66.916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.728 | 66.728 | 66.728 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066096 | 0.066096 | 0.066096 | 0.0 | 0.10 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.090793 | 0.090793 | 0.090793 | 0.0 | 0.14 Other | | 0.03145 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198526.0 ave 198526 max 198526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198526 Ave neighs/atom = 99.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.502694813035, Press = -3.82830542184533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10456.738 -10456.738 -10527.638 -10527.638 274.39214 274.39214 28033.725 28033.725 -444.94071 -444.94071 21000 -10457.396 -10457.396 -10525.816 -10525.816 264.79411 264.79411 28014.638 28014.638 568.5117 568.5117 Loop time of 65.567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.213 hours/ns, 15.252 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.339 | 65.339 | 65.339 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.04 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.19103 | 0.19103 | 0.19103 | 0.0 | 0.29 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198578.0 ave 198578 max 198578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198578 Ave neighs/atom = 99.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.524885707212, Press = -3.10765089156413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10457.396 -10457.396 -10525.816 -10525.816 264.79411 264.79411 28014.638 28014.638 568.5117 568.5117 22000 -10453.033 -10453.033 -10524.099 -10524.099 275.03288 275.03288 28048.17 28048.17 -1036.0188 -1036.0188 Loop time of 62.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.434 hours/ns, 15.933 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.595 | 62.595 | 62.595 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025966 | 0.025966 | 0.025966 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.21 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198702.0 ave 198702 max 198702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198702 Ave neighs/atom = 99.351000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.517440090448, Press = -2.98914528007783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10453.033 -10453.033 -10524.099 -10524.099 275.03288 275.03288 28048.17 28048.17 -1036.0188 -1036.0188 23000 -10457.327 -10457.327 -10527.294 -10527.294 270.77785 270.77785 28000.026 28000.026 1296.6325 1296.6325 Loop time of 63.4661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.756 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.28 | 63.28 | 63.28 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046004 | 0.046004 | 0.046004 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.20 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198256.0 ave 198256 max 198256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198256 Ave neighs/atom = 99.128000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.575906382419, Press = -2.29448923859125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10457.327 -10457.327 -10527.294 -10527.294 270.77785 270.77785 28000.026 28000.026 1296.6325 1296.6325 24000 -10454.91 -10454.91 -10524.868 -10524.868 270.74401 270.74401 28057.793 28057.793 -1592.5663 -1592.5663 Loop time of 67.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.830 hours/ns, 14.752 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.539 | 67.539 | 67.539 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086025 | 0.086025 | 0.086025 | 0.0 | 0.13 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.22 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199258.0 ave 199258 max 199258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199258 Ave neighs/atom = 99.629000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.571730939443, Press = -4.68961581698471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10454.91 -10454.91 -10524.868 -10524.868 270.74401 270.74401 28057.793 28057.793 -1592.5663 -1592.5663 25000 -10456.504 -10456.504 -10526.791 -10526.791 272.0188 272.0188 28006.489 28006.489 975.88056 975.88056 Loop time of 67.8945 on 1 procs for 1000 steps with 2000 atoms Performance: 1.273 ns/day, 18.860 hours/ns, 14.729 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.646 | 67.646 | 67.646 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026021 | 0.026021 | 0.026021 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.19069 | 0.19069 | 0.19069 | 0.0 | 0.28 Other | | 0.03141 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197916.0 ave 197916 max 197916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197916 Ave neighs/atom = 98.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.599900252172, Press = -0.316473833309652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10456.504 -10456.504 -10526.791 -10526.791 272.0188 272.0188 28006.489 28006.489 975.88056 975.88056 26000 -10452.891 -10452.891 -10522.859 -10522.859 270.78407 270.78407 28031.254 28031.254 119.88903 119.88903 Loop time of 63.8975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.352 ns/day, 17.749 hours/ns, 15.650 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.715 | 63.715 | 63.715 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.14546 | 0.14546 | 0.14546 | 0.0 | 0.23 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198824.0 ave 198824 max 198824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198824 Ave neighs/atom = 99.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.658680458914, Press = -5.3302500100879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10452.891 -10452.891 -10522.859 -10522.859 270.78407 270.78407 28031.254 28031.254 119.88903 119.88903 27000 -10456.151 -10456.151 -10525.676 -10525.676 269.06893 269.06893 28034.156 28034.156 -433.13559 -433.13559 Loop time of 65.3514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.141 | 65.141 | 65.141 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046365 | 0.046365 | 0.046365 | 0.0 | 0.07 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.23 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198272.0 ave 198272 max 198272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198272 Ave neighs/atom = 99.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.615211444172, Press = -0.896926949995417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10456.151 -10456.151 -10525.676 -10525.676 269.06893 269.06893 28034.156 28034.156 -433.13559 -433.13559 28000 -10453.479 -10453.479 -10526.072 -10526.072 280.9417 280.9417 28024.798 28024.798 165.43454 165.43454 Loop time of 66.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.290 ns/day, 18.611 hours/ns, 14.925 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.85 | 66.85 | 66.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025914 | 0.025914 | 0.025914 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090893 | 0.090893 | 0.090893 | 0.0 | 0.14 Other | | 0.03313 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198624.0 ave 198624 max 198624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198624 Ave neighs/atom = 99.312000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.585408818751, Press = -2.89983172017317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10453.479 -10453.479 -10526.072 -10526.072 280.9417 280.9417 28024.798 28024.798 165.43454 165.43454 29000 -10459.838 -10459.838 -10528.13 -10528.13 264.29543 264.29543 28029.899 28029.899 -467.07059 -467.07059 Loop time of 64.0033 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.779 hours/ns, 15.624 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.831 | 63.831 | 63.831 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049171 | 0.049171 | 0.049171 | 0.0 | 0.08 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198554.0 ave 198554 max 198554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198554 Ave neighs/atom = 99.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490604631477, Press = -1.95426844114053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10459.838 -10459.838 -10528.13 -10528.13 264.29543 264.29543 28029.899 28029.899 -467.07059 -467.07059 30000 -10454.883 -10454.883 -10524.321 -10524.321 268.73286 268.73286 28008.726 28008.726 1225.8813 1225.8813 Loop time of 64.1775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.346 ns/day, 17.827 hours/ns, 15.582 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.884 | 63.884 | 63.884 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095942 | 0.095942 | 0.095942 | 0.0 | 0.15 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.26 Other | | 0.03136 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198940.0 ave 198940 max 198940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198940 Ave neighs/atom = 99.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422133284186, Press = -2.45425276313966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10454.883 -10454.883 -10524.321 -10524.321 268.73286 268.73286 28008.726 28008.726 1225.8813 1225.8813 31000 -10455.491 -10455.491 -10526.234 -10526.234 273.78117 273.78117 28060.719 28060.719 -1868.1574 -1868.1574 Loop time of 59.1369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.461 ns/day, 16.427 hours/ns, 16.910 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.987 | 58.987 | 58.987 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04594 | 0.04594 | 0.04594 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092124 | 0.092124 | 0.092124 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198692.0 ave 198692 max 198692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198692 Ave neighs/atom = 99.346000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.370508604256, Press = -2.92630811766619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10455.491 -10455.491 -10526.234 -10526.234 273.78117 273.78117 28060.719 28060.719 -1868.1574 -1868.1574 32000 -10452.697 -10452.697 -10524.232 -10524.232 276.84726 276.84726 27997.055 27997.055 1808.2941 1808.2941 Loop time of 56.9348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.518 ns/day, 15.815 hours/ns, 17.564 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.766 | 56.766 | 56.766 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045908 | 0.045908 | 0.045908 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.20 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198104.0 ave 198104 max 198104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198104 Ave neighs/atom = 99.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.372953113516, Press = -0.696803088167247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10452.697 -10452.697 -10524.232 -10524.232 276.84726 276.84726 27997.055 27997.055 1808.2941 1808.2941 33000 -10456.009 -10456.009 -10526.499 -10526.499 272.80264 272.80264 28048.249 28048.249 -1181.524 -1181.524 Loop time of 60.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.930 hours/ns, 16.407 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.761 | 60.761 | 60.761 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045956 | 0.045956 | 0.045956 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.22 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198918.0 ave 198918 max 198918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198918 Ave neighs/atom = 99.459000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.391133220398, Press = -3.88916136344662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10456.009 -10456.009 -10526.499 -10526.499 272.80264 272.80264 28048.249 28048.249 -1181.524 -1181.524 34000 -10454.006 -10454.006 -10525.487 -10525.487 276.63751 276.63751 28025.911 28025.911 208.05202 208.05202 Loop time of 60.8591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.420 ns/day, 16.905 hours/ns, 16.431 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.629 | 60.629 | 60.629 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.30 Other | | 0.02158 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198164.0 ave 198164 max 198164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198164 Ave neighs/atom = 99.082000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.382153308464, Press = -0.261932744273417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10454.006 -10454.006 -10525.487 -10525.487 276.63751 276.63751 28025.911 28025.911 208.05202 208.05202 35000 -10458.318 -10458.318 -10527.689 -10527.689 268.47217 268.47217 28020.45 28020.45 134.85239 134.85239 Loop time of 60.3315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.432 ns/day, 16.759 hours/ns, 16.575 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.203 | 60.203 | 60.203 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091163 | 0.091163 | 0.091163 | 0.0 | 0.15 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198394.0 ave 198394 max 198394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198394 Ave neighs/atom = 99.197000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324357151202, Press = -2.56239728019864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10458.318 -10458.318 -10527.689 -10527.689 268.47217 268.47217 28020.45 28020.45 134.85239 134.85239 36000 -10453.314 -10453.314 -10524.962 -10524.962 277.28438 277.28438 28035.668 28035.668 -246.76322 -246.76322 Loop time of 61.4234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.407 ns/day, 17.062 hours/ns, 16.280 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.254 | 61.254 | 61.254 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.22 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198874.0 ave 198874 max 198874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198874 Ave neighs/atom = 99.437000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304616748663, Press = -1.46398596092776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10453.314 -10453.314 -10524.962 -10524.962 277.28438 277.28438 28035.668 28035.668 -246.76322 -246.76322 37000 -10455.953 -10455.953 -10528.343 -10528.343 280.15357 280.15357 28018.804 28018.804 228.28045 228.28045 Loop time of 56.3586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.533 ns/day, 15.655 hours/ns, 17.744 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.184 | 56.184 | 56.184 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046234 | 0.046234 | 0.046234 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.21 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198272.0 ave 198272 max 198272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198272 Ave neighs/atom = 99.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.361564496004, Press = -2.24344062344459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10455.953 -10455.953 -10528.343 -10528.343 280.15357 280.15357 28018.804 28018.804 228.28045 228.28045 38000 -10453.849 -10453.849 -10524.481 -10524.481 273.35331 273.35331 28059.415 28059.415 -1442.4972 -1442.4972 Loop time of 60.376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.431 ns/day, 16.771 hours/ns, 16.563 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.183 | 60.183 | 60.183 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15479 | 0.15479 | 0.15479 | 0.0 | 0.26 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198866.0 ave 198866 max 198866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198866 Ave neighs/atom = 99.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395228650991, Press = -1.71710872234806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10453.849 -10453.849 -10524.481 -10524.481 273.35331 273.35331 28059.415 28059.415 -1442.4972 -1442.4972 39000 -10457.663 -10457.663 -10526.95 -10526.95 268.14893 268.14893 27968.499 27968.499 3085.8871 3085.8871 Loop time of 59.3812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.455 ns/day, 16.495 hours/ns, 16.840 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.2 | 59.2 | 59.2 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.04 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 0.24 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197810.0 ave 197810 max 197810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197810 Ave neighs/atom = 98.905000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.43710722469, Press = -1.22367656979666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10457.663 -10457.663 -10526.95 -10526.95 268.14893 268.14893 27968.499 27968.499 3085.8871 3085.8871 40000 -10454.807 -10454.807 -10524.714 -10524.714 270.54661 270.54661 28063.739 28063.739 -1940.7362 -1940.7362 Loop time of 57.4799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.967 hours/ns, 17.397 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.29 | 57.29 | 57.29 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.19 Other | | 0.05156 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199702.0 ave 199702 max 199702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199702 Ave neighs/atom = 99.851000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.403809672993, Press = -2.50333884919204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10454.807 -10454.807 -10524.714 -10524.714 270.54661 270.54661 28063.739 28063.739 -1940.7362 -1940.7362 41000 -10456.87 -10456.87 -10526.568 -10526.568 269.73567 269.73567 28005.623 28005.623 1093.0281 1093.0281 Loop time of 59.0771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.462 ns/day, 16.410 hours/ns, 16.927 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.908 | 58.908 | 58.908 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045786 | 0.045786 | 0.045786 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091549 | 0.091549 | 0.091549 | 0.0 | 0.15 Other | | 0.03154 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198078.0 ave 198078 max 198078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198078 Ave neighs/atom = 99.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.312819312282, Press = -0.603165654241513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10456.87 -10456.87 -10526.568 -10526.568 269.73567 269.73567 28005.623 28005.623 1093.0281 1093.0281 42000 -10453.337 -10453.337 -10525.571 -10525.571 279.5562 279.5562 28037.526 28037.526 -486.07241 -486.07241 Loop time of 60.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.693 hours/ns, 16.641 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.852 | 59.852 | 59.852 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059259 | 0.059259 | 0.059259 | 0.0 | 0.10 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1714 | 0.1714 | 0.1714 | 0.0 | 0.29 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199008.0 ave 199008 max 199008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199008 Ave neighs/atom = 99.504000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310057963027, Press = -2.44490918501097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10453.337 -10453.337 -10525.571 -10525.571 279.5562 279.5562 28037.526 28037.526 -486.07241 -486.07241 43000 -10456.663 -10456.663 -10527.069 -10527.069 272.47976 272.47976 28024.967 28024.967 -46.149045 -46.149045 Loop time of 57.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.975 hours/ns, 17.389 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.379 | 57.379 | 57.379 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025935 | 0.025935 | 0.025935 | 0.0 | 0.05 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.092615 | 0.092615 | 0.092615 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198234.0 ave 198234 max 198234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198234 Ave neighs/atom = 99.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323242341696, Press = -0.979172935793425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10456.663 -10456.663 -10527.069 -10527.069 272.47976 272.47976 28024.967 28024.967 -46.149045 -46.149045 44000 -10455.007 -10455.007 -10524.036 -10524.036 267.14797 267.14797 28006.213 28006.213 1255.7813 1255.7813 Loop time of 59.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.663 hours/ns, 16.670 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.769 | 59.769 | 59.769 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.27 Other | | 0.03149 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198644.0 ave 198644 max 198644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198644 Ave neighs/atom = 99.322000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378097970842, Press = -2.2880422776109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10455.007 -10455.007 -10524.036 -10524.036 267.14797 267.14797 28006.213 28006.213 1255.7813 1255.7813 45000 -10457.139 -10457.139 -10526.321 -10526.321 267.74311 267.74311 28072.265 28072.265 -2544.7033 -2544.7033 Loop time of 58.144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.151 hours/ns, 17.199 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.956 | 57.956 | 57.956 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.26 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198780.0 ave 198780 max 198780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198780 Ave neighs/atom = 99.390000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362257730029, Press = -0.704940350032521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10457.139 -10457.139 -10526.321 -10526.321 267.74311 267.74311 28072.265 28072.265 -2544.7033 -2544.7033 46000 -10454.585 -10454.585 -10525.799 -10525.799 275.60562 275.60562 27973.543 27973.543 2822.9417 2822.9417 Loop time of 62.6337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.483 | 62.483 | 62.483 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.091243 | 0.091243 | 0.091243 | 0.0 | 0.15 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197760.0 ave 197760 max 197760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197760 Ave neighs/atom = 98.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.312733367463, Press = -1.4732770738848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10454.585 -10454.585 -10525.799 -10525.799 275.60562 275.60562 27973.543 27973.543 2822.9417 2822.9417 47000 -10456.6 -10456.6 -10525.867 -10525.867 268.07081 268.07081 28055.754 28055.754 -1553.3417 -1553.3417 Loop time of 60.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.690 hours/ns, 16.644 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.904 | 59.904 | 59.904 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.14198 | 0.14198 | 0.14198 | 0.0 | 0.24 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199556.0 ave 199556 max 199556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199556 Ave neighs/atom = 99.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281325125112, Press = -1.69351916719987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10456.6 -10456.6 -10525.867 -10525.867 268.07081 268.07081 28055.754 28055.754 -1553.3417 -1553.3417 48000 -10455.042 -10455.042 -10524.878 -10524.878 270.27222 270.27222 28012.747 28012.747 837.79136 837.79136 Loop time of 57.4922 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.970 hours/ns, 17.394 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.283 | 57.283 | 57.283 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.15176 | 0.15176 | 0.15176 | 0.0 | 0.26 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198220.0 ave 198220 max 198220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198220 Ave neighs/atom = 99.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.278603549539, Press = -1.07409084404479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10455.042 -10455.042 -10524.878 -10524.878 270.27222 270.27222 28012.747 28012.747 837.79136 837.79136 49000 -10453.99 -10453.99 -10524.276 -10524.276 272.01419 272.01419 28035.289 28035.289 -224.89139 -224.89139 Loop time of 60.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.57 | 60.57 | 60.57 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049 | 0.049 | 0.049 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.20 Other | | 0.03267 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198872.0 ave 198872 max 198872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198872 Ave neighs/atom = 99.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305361668258, Press = -1.83084080510135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10453.99 -10453.99 -10524.276 -10524.276 272.01419 272.01419 28035.289 28035.289 -224.89139 -224.89139 50000 -10453.684 -10453.684 -10524.828 -10524.828 275.33383 275.33383 28030.972 28030.972 79.221517 79.221517 Loop time of 58.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.476 ns/day, 16.259 hours/ns, 17.084 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.364 | 58.364 | 58.364 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026157 | 0.026157 | 0.026157 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.1121 | 0.1121 | 0.1121 | 0.0 | 0.19 Other | | 0.03142 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198406.0 ave 198406 max 198406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198406 Ave neighs/atom = 99.203000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.293635859975, Press = -0.643452379616738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10453.684 -10453.684 -10524.828 -10524.828 275.33383 275.33383 28030.972 28030.972 79.221517 79.221517 51000 -10457.471 -10457.471 -10527.706 -10527.706 271.81715 271.81715 28006.112 28006.112 929.02386 929.02386 Loop time of 60.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.438 ns/day, 16.688 hours/ns, 16.646 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.845 | 59.845 | 59.845 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 0.25 Other | | 0.05153 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198440.0 ave 198440 max 198440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198440 Ave neighs/atom = 99.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.252188325744, Press = -2.41062134349884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10457.471 -10457.471 -10527.706 -10527.706 271.81715 271.81715 28006.112 28006.112 929.02386 929.02386 52000 -10455.007 -10455.007 -10524.55 -10524.55 269.14112 269.14112 28068.294 28068.294 -2263.8477 -2263.8477 Loop time of 58.6737 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.298 hours/ns, 17.043 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.505 | 58.505 | 58.505 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.04 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.22 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198922.0 ave 198922 max 198922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198922 Ave neighs/atom = 99.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.21979256919, Press = -0.409603489513435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10455.007 -10455.007 -10524.55 -10524.55 269.14112 269.14112 28068.294 28068.294 -2263.8477 -2263.8477 53000 -10455.556 -10455.556 -10526.812 -10526.812 275.76847 275.76847 28007.168 28007.168 944.43602 944.43602 Loop time of 61.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.413 ns/day, 16.988 hours/ns, 16.352 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.963 | 60.963 | 60.963 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15557 | 0.15557 | 0.15557 | 0.0 | 0.25 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197602.0 ave 197602 max 197602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197602 Ave neighs/atom = 98.801000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234270415208, Press = -1.50289499565547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10455.556 -10455.556 -10526.812 -10526.812 275.76847 275.76847 28007.168 28007.168 944.43602 944.43602 54000 -10453.635 -10453.635 -10523.672 -10523.672 271.05124 271.05124 28038.151 28038.151 -438.51747 -438.51747 Loop time of 52.8259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.636 ns/day, 14.674 hours/ns, 18.930 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.666 | 52.666 | 52.666 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.23 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198980.0 ave 198980 max 198980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198980 Ave neighs/atom = 99.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.260266607681, Press = -1.20358151244998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10453.635 -10453.635 -10523.672 -10523.672 271.05124 271.05124 28038.151 28038.151 -438.51747 -438.51747 55000 -10456.765 -10456.765 -10526.206 -10526.206 268.74502 268.74502 28010.322 28010.322 765.23813 765.23813 Loop time of 54.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.626 | 54.626 | 54.626 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046029 | 0.046029 | 0.046029 | 0.0 | 0.08 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.21 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 198226.0 ave 198226 max 198226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198226 Ave neighs/atom = 99.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.26271671896, Press = -0.954630722698966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10456.765 -10456.765 -10526.206 -10526.206 268.74502 268.74502 28010.322 28010.322 765.23813 765.23813 56000 -10453.554 -10453.554 -10525.119 -10525.119 276.96475 276.96475 28050.552 28050.552 -1162.8929 -1162.8929 Loop time of 54.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.176 hours/ns, 18.304 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.484 | 54.484 | 54.484 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11167 | 0.11167 | 0.11167 | 0.0 | 0.20 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199062.0 ave 199062 max 199062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199062 Ave neighs/atom = 99.531000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.222027179752, Press = -1.86159920807021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10453.554 -10453.554 -10525.119 -10525.119 276.96475 276.96475 28050.552 28050.552 -1162.8929 -1162.8929 57000 -10458.412 -10458.412 -10529.493 -10529.493 275.0933 275.0933 28006.862 28006.862 673.20073 673.20073 Loop time of 73.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.329 hours/ns, 13.664 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.996 | 72.996 | 72.996 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.20 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197938.0 ave 197938 max 197938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197938 Ave neighs/atom = 98.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 28027.273051973 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0