# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8510001525282864*${_u_distance} variable latticeconst_converted equal 2.8510001525282864*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100015252829 Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.504770342 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.504770342*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.504770342 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.252 -8504.252 -8579.9993 -8579.9993 293.15 293.15 23173.505 23173.505 3491.3751 3491.3751 1000 -8425.5122 -8425.5122 -8500.2806 -8500.2806 289.36157 289.36157 23336.61 23336.61 2834.7235 2834.7235 Loop time of 39.6485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.222 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.511 | 39.511 | 39.511 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.06 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.10165 | 0.10165 | 0.10165 | 0.0 | 0.26 Other | | 0.01026 | | | 0.03 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8425.5122 -8425.5122 -8500.2806 -8500.2806 289.36157 289.36157 23336.61 23336.61 2834.7235 2834.7235 2000 -8425.0801 -8425.0801 -8498.7904 -8498.7904 285.26645 285.26645 23362.15 23362.15 1213.5005 1213.5005 Loop time of 40.455 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.719 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.187 | 40.187 | 40.187 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045606 | 0.045606 | 0.045606 | 0.0 | 0.11 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.21219 | 0.21219 | 0.21219 | 0.0 | 0.52 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128406.0 ave 128406 max 128406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128406 Ave neighs/atom = 64.203000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.0801 -8425.0801 -8498.7904 -8498.7904 285.26645 285.26645 23362.15 23362.15 1213.5005 1213.5005 3000 -8426.5582 -8426.5582 -8505.5494 -8505.5494 305.70407 305.70407 23349.096 23349.096 1485.752 1485.752 Loop time of 39.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.848 hours/ns, 25.606 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.937 | 38.937 | 38.937 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.081207 | 0.081207 | 0.081207 | 0.0 | 0.21 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128310.0 ave 128310 max 128310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128310 Ave neighs/atom = 64.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8426.5582 -8426.5582 -8505.5494 -8505.5494 305.70407 305.70407 23349.096 23349.096 1485.752 1485.752 4000 -8424.6101 -8424.6101 -8499.102 -8499.102 288.29144 288.29144 23353.55 23353.55 1943.5214 1943.5214 Loop time of 41.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.105 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.317 | 41.317 | 41.317 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 0.06 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.082393 | 0.082393 | 0.082393 | 0.0 | 0.20 Other | | 0.06028 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128236.0 ave 128236 max 128236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128236 Ave neighs/atom = 64.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.6101 -8424.6101 -8499.102 -8499.102 288.29144 288.29144 23353.55 23353.55 1943.5214 1943.5214 5000 -8427.0803 -8427.0803 -8503.5132 -8503.5132 295.80333 295.80333 23359.497 23359.497 983.88955 983.88955 Loop time of 40.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.148 ns/day, 11.175 hours/ns, 24.858 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.049 | 40.049 | 40.049 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065649 | 0.065649 | 0.065649 | 0.0 | 0.16 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.083891 | 0.083891 | 0.083891 | 0.0 | 0.21 Other | | 0.03074 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 288.593513367916, Press = -1161.72954761092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8427.0803 -8427.0803 -8503.5132 -8503.5132 295.80333 295.80333 23359.497 23359.497 983.88955 983.88955 6000 -8425.1302 -8425.1302 -8498.3631 -8498.3631 283.41867 283.41867 23376.547 23376.547 446.94876 446.94876 Loop time of 41.3717 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.492 hours/ns, 24.171 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.181 | 41.181 | 41.181 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052544 | 0.052544 | 0.052544 | 0.0 | 0.13 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.12795 | 0.12795 | 0.12795 | 0.0 | 0.31 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.079641365404, Press = -112.857762886856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8425.1302 -8425.1302 -8498.3631 -8498.3631 283.41867 283.41867 23376.547 23376.547 446.94876 446.94876 7000 -8429.3726 -8429.3726 -8500.5895 -8500.5895 275.61677 275.61677 23372.043 23372.043 327.151 327.151 Loop time of 42.4821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.539 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.301 | 42.301 | 42.301 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.11 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.12522 | 0.12522 | 0.12522 | 0.0 | 0.29 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.465574345388, Press = -66.6188260688011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8429.3726 -8429.3726 -8500.5895 -8500.5895 275.61677 275.61677 23372.043 23372.043 327.151 327.151 8000 -8425.8947 -8425.8947 -8501.1452 -8501.1452 291.22698 291.22698 23396.27 23396.27 -1275.139 -1275.139 Loop time of 42.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 2.011 ns/day, 11.935 hours/ns, 23.275 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.701 | 42.701 | 42.701 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065971 | 0.065971 | 0.065971 | 0.0 | 0.15 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.18686 | 0.18686 | 0.18686 | 0.0 | 0.43 Other | | 0.01085 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264.0 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.055411924564, Press = -58.0054890946417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8425.8947 -8425.8947 -8501.1452 -8501.1452 291.22698 291.22698 23396.27 23396.27 -1275.139 -1275.139 9000 -8422.8854 -8422.8854 -8499.0134 -8499.0134 294.62349 294.62349 23405.673 23405.673 -1497.5718 -1497.5718 Loop time of 41.3996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.087 ns/day, 11.500 hours/ns, 24.155 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.258 | 41.258 | 41.258 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.085417 | 0.085417 | 0.085417 | 0.0 | 0.21 Other | | 0.03048 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.641311574106, Press = -23.3986191962056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8422.8854 -8422.8854 -8499.0134 -8499.0134 294.62349 294.62349 23405.673 23405.673 -1497.5718 -1497.5718 10000 -8425.3649 -8425.3649 -8504.2641 -8504.2641 305.34822 305.34822 23401.933 23401.933 -1854.2405 -1854.2405 Loop time of 43.0099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.947 hours/ns, 23.250 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.856 | 42.856 | 42.856 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02607 | 0.02607 | 0.02607 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.27 Other | | 0.01326 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276.0 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.269396400352, Press = -15.0548706245798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8425.3649 -8425.3649 -8504.2641 -8504.2641 305.34822 305.34822 23401.933 23401.933 -1854.2405 -1854.2405 11000 -8425.1552 -8425.1552 -8502.0685 -8502.0685 297.66225 297.66225 23397.694 23397.694 -1305.2918 -1305.2918 Loop time of 41.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.626 hours/ns, 23.892 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.693 | 41.693 | 41.693 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 0.11 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.25 Other | | 0.01043 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230.0 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.176451594498, Press = -11.3854787507768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8425.1552 -8425.1552 -8502.0685 -8502.0685 297.66225 297.66225 23397.694 23397.694 -1305.2918 -1305.2918 12000 -8431.2355 -8431.2355 -8504.4068 -8504.4068 283.18063 283.18063 23396.011 23396.011 -1854.381 -1854.381 Loop time of 42.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.728 hours/ns, 23.684 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.081 | 42.081 | 42.081 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 0.06 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.10532 | 0.10532 | 0.10532 | 0.0 | 0.25 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122573869756, Press = -8.02049194931527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8431.2355 -8431.2355 -8504.4068 -8504.4068 283.18063 283.18063 23396.011 23396.011 -1854.381 -1854.381 13000 -8425.831 -8425.831 -8501.4374 -8501.4374 292.60453 292.60453 23422.187 23422.187 -3114.1289 -3114.1289 Loop time of 42.3015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.750 hours/ns, 23.640 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.155 | 42.155 | 42.155 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025609 | 0.025609 | 0.025609 | 0.0 | 0.06 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.26 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.719562956483, Press = -2.884553921591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.831 -8425.831 -8501.4374 -8501.4374 292.60453 292.60453 23422.187 23422.187 -3114.1289 -3114.1289 14000 -8425.5726 -8425.5726 -8502.3565 -8502.3565 297.1618 297.1618 23438.668 23438.668 -4369.0116 -4369.0116 Loop time of 42.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.482 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.442 | 42.442 | 42.442 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.26 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.803185207271, Press = 7.38195943363346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.5726 -8425.5726 -8502.3565 -8502.3565 297.1618 297.1618 23438.668 23438.668 -4369.0116 -4369.0116 15000 -8423.2757 -8423.2757 -8501.5127 -8501.5127 302.78539 302.78539 23390.866 23390.866 -825.44485 -825.44485 Loop time of 39.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.160 ns/day, 11.110 hours/ns, 25.002 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.875 | 39.875 | 39.875 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025601 | 0.025601 | 0.025601 | 0.0 | 0.06 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.085381 | 0.085381 | 0.085381 | 0.0 | 0.21 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226.0 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927260101142, Press = 0.0789765459901221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8423.2757 -8423.2757 -8501.5127 -8501.5127 302.78539 302.78539 23390.866 23390.866 -825.44485 -825.44485 16000 -8427.0811 -8427.0811 -8502.4292 -8502.4292 291.60484 291.60484 23382.235 23382.235 -473.17327 -473.17327 Loop time of 42.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.012 ns/day, 11.930 hours/ns, 23.285 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.821 | 42.821 | 42.821 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 0.07 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087406 | 0.087406 | 0.087406 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128320.0 ave 128320 max 128320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128320 Ave neighs/atom = 64.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.890791235634, Press = -0.399617513140057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8427.0811 -8427.0811 -8502.4292 -8502.4292 291.60484 291.60484 23382.235 23382.235 -473.17327 -473.17327 17000 -8423.814 -8423.814 -8500.0332 -8500.0332 294.97647 294.97647 23378.838 23378.838 112.82299 112.82299 Loop time of 41.1164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.421 hours/ns, 24.321 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.889 | 40.889 | 40.889 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085718 | 0.085718 | 0.085718 | 0.0 | 0.21 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.29 Other | | 0.02473 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921387361922, Press = -0.712500128826984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8423.814 -8423.814 -8500.0332 -8500.0332 294.97647 294.97647 23378.838 23378.838 112.82299 112.82299 18000 -8428.3976 -8428.3976 -8503.8566 -8503.8566 292.03426 292.03426 23358.354 23358.354 931.42416 931.42416 Loop time of 43.0604 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.961 hours/ns, 23.223 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.913 | 42.913 | 42.913 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.26 Other | | 0.01052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841841500636, Press = -0.25786721888133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8428.3976 -8428.3976 -8503.8566 -8503.8566 292.03426 292.03426 23358.354 23358.354 931.42416 931.42416 19000 -8423.575 -8423.575 -8500.6637 -8500.6637 298.34129 298.34129 23335.987 23335.987 3050.8711 3050.8711 Loop time of 40.2851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.125 | 40.125 | 40.125 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 0.08 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.11604 | 0.11604 | 0.11604 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128354.0 ave 128354 max 128354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128354 Ave neighs/atom = 64.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.800126022206, Press = 2.04051970834613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8423.575 -8423.575 -8500.6637 -8500.6637 298.34129 298.34129 23335.987 23335.987 3050.8711 3050.8711 20000 -8424.7847 -8424.7847 -8500.9455 -8500.9455 294.75013 294.75013 23334.046 23334.046 3157.3031 3157.3031 Loop time of 39.8319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.064 hours/ns, 25.105 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.46 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128348.0 ave 128348 max 128348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128348 Ave neighs/atom = 64.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845165888175, Press = -0.290817594352605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8424.7847 -8424.7847 -8500.9455 -8500.9455 294.75013 294.75013 23334.046 23334.046 3157.3031 3157.3031 21000 -8422.9342 -8422.9342 -8499.1961 -8499.1961 295.14128 295.14128 23360.87 23360.87 1508.645 1508.645 Loop time of 43.2719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.110 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.105 | 43.105 | 43.105 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.06 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.30 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128370.0 ave 128370 max 128370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128370 Ave neighs/atom = 64.185000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945563062096, Press = -2.13175600451579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8422.9342 -8422.9342 -8499.1961 -8499.1961 295.14128 295.14128 23360.87 23360.87 1508.645 1508.645 22000 -8424.9224 -8424.9224 -8501.108 -8501.108 294.84605 294.84605 23361.635 23361.635 1080.5501 1080.5501 Loop time of 45.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.972 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.366 | 45.366 | 45.366 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.24 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128334.0 ave 128334 max 128334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128334 Ave neighs/atom = 64.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.91846796665, Press = -3.28527764214066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8424.9224 -8424.9224 -8501.108 -8501.108 294.84605 294.84605 23361.635 23361.635 1080.5501 1080.5501 23000 -8426.1087 -8426.1087 -8502.2495 -8502.2495 294.67287 294.67287 23352.42 23352.42 1597.6791 1597.6791 Loop time of 41.2138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.448 hours/ns, 24.264 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.052 | 41.052 | 41.052 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065644 | 0.065644 | 0.065644 | 0.0 | 0.16 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.085659 | 0.085659 | 0.085659 | 0.0 | 0.21 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885912668412, Press = -4.28494873263166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8426.1087 -8426.1087 -8502.2495 -8502.2495 294.67287 294.67287 23352.42 23352.42 1597.6791 1597.6791 24000 -8425.8895 -8425.8895 -8501.0322 -8501.0322 290.80996 290.80996 23349.575 23349.575 1923.9776 1923.9776 Loop time of 39.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.899 hours/ns, 25.487 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045476 | 0.045476 | 0.045476 | 0.0 | 0.12 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.086281 | 0.086281 | 0.086281 | 0.0 | 0.22 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316.0 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.914983544168, Press = -4.95393106629312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8425.8895 -8425.8895 -8501.0322 -8501.0322 290.80996 290.80996 23349.575 23349.575 1923.9776 1923.9776 25000 -8424.3621 -8424.3621 -8499.5095 -8499.5095 290.82806 290.82806 23351.646 23351.646 2106.8736 2106.8736 Loop time of 40.0988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.155 ns/day, 11.139 hours/ns, 24.938 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.972 | 39.972 | 39.972 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091383 | 0.091383 | 0.091383 | 0.0 | 0.23 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128352.0 ave 128352 max 128352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128352 Ave neighs/atom = 64.176000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911654934186, Press = -7.2405471676299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8424.3621 -8424.3621 -8499.5095 -8499.5095 290.82806 290.82806 23351.646 23351.646 2106.8736 2106.8736 26000 -8427.8641 -8427.8641 -8503.1164 -8503.1164 291.23431 291.23431 23370.386 23370.386 201.78665 201.78665 Loop time of 41.3278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.480 hours/ns, 24.197 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028305 | 0.028305 | 0.028305 | 0.0 | 0.07 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.20561 | 0.20561 | 0.20561 | 0.0 | 0.50 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128334.0 ave 128334 max 128334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128334 Ave neighs/atom = 64.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.864252539958, Press = -5.445771131559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8427.8641 -8427.8641 -8503.1164 -8503.1164 291.23431 291.23431 23370.386 23370.386 201.78665 201.78665 27000 -8423.3163 -8423.3163 -8501.3637 -8501.3637 302.05175 302.05175 23390.234 23390.234 -902.96181 -902.96181 Loop time of 37.7251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.564 | 37.564 | 37.564 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.07 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.33 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.784432386748, Press = -3.71205492385454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8423.3163 -8423.3163 -8501.3637 -8501.3637 302.05175 302.05175 23390.234 23390.234 -902.96181 -902.96181 28000 -8429.3382 -8429.3382 -8503.9134 -8503.9134 288.61363 288.61363 23384.517 23384.517 -891.21702 -891.21702 Loop time of 41.0417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.365 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.906 | 40.906 | 40.906 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025499 | 0.025499 | 0.025499 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.099893 | 0.099893 | 0.099893 | 0.0 | 0.24 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128324.0 ave 128324 max 128324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128324 Ave neighs/atom = 64.162000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.75504198997, Press = -3.11734059936307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8429.3382 -8429.3382 -8503.9134 -8503.9134 288.61363 288.61363 23384.517 23384.517 -891.21702 -891.21702 29000 -8424.6677 -8424.6677 -8502.9749 -8502.9749 303.05697 303.05697 23401.328 23401.328 -1881.151 -1881.151 Loop time of 41.5746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.549 hours/ns, 24.053 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.43 | 41.43 | 41.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046135 | 0.046135 | 0.046135 | 0.0 | 0.11 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.087902 | 0.087902 | 0.087902 | 0.0 | 0.21 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645846823463, Press = -2.8984879860862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8424.6677 -8424.6677 -8502.9749 -8502.9749 303.05697 303.05697 23401.328 23401.328 -1881.151 -1881.151 30000 -8427.9722 -8427.9722 -8502.0851 -8502.0851 286.82427 286.82427 23419.855 23419.855 -3105.4907 -3105.4907 Loop time of 44.109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.252 hours/ns, 22.671 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.932 | 43.932 | 43.932 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025684 | 0.025684 | 0.025684 | 0.0 | 0.06 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.31 Other | | 0.01472 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.641667749699, Press = -2.28823390785717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8427.9722 -8427.9722 -8502.0851 -8502.0851 286.82427 286.82427 23419.855 23419.855 -3105.4907 -3105.4907 31000 -8423.5174 -8423.5174 -8499.4366 -8499.4366 293.81522 293.81522 23423.292 23423.292 -2835.067 -2835.067 Loop time of 41.0031 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.390 hours/ns, 24.388 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.862 | 40.862 | 40.862 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.26 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292.0 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.594914198379, Press = -0.506236961596306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8423.5174 -8423.5174 -8499.4366 -8499.4366 293.81522 293.81522 23423.292 23423.292 -2835.067 -2835.067 32000 -8425.3893 -8425.3893 -8500.5497 -8500.5497 290.87863 290.87863 23408.975 23408.975 -1973.7339 -1973.7339 Loop time of 41.3516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.487 hours/ns, 24.183 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.211 | 41.211 | 41.211 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.06 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.08499 | 0.08499 | 0.08499 | 0.0 | 0.21 Other | | 0.03027 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242.0 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62634200043, Press = -0.186302497626333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8425.3893 -8425.3893 -8500.5497 -8500.5497 290.87863 290.87863 23408.975 23408.975 -1973.7339 -1973.7339 33000 -8423.8251 -8423.8251 -8499.0628 -8499.0628 291.17751 291.17751 23402.407 23402.407 -1381.622 -1381.622 Loop time of 40.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.630 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.436 | 40.436 | 40.436 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.27 Other | | 0.03048 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743323341117, Press = -0.256448123576706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8423.8251 -8423.8251 -8499.0628 -8499.0628 291.17751 291.17751 23402.407 23402.407 -1381.622 -1381.622 34000 -8429.9866 -8429.9866 -8502.6572 -8502.6572 281.24243 281.24243 23369.63 23369.63 231.7734 231.7734 Loop time of 41.33 on 1 procs for 1000 steps with 2000 atoms Performance: 2.090 ns/day, 11.481 hours/ns, 24.196 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.156 | 41.156 | 41.156 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045631 | 0.045631 | 0.045631 | 0.0 | 0.11 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.29 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246.0 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.699484941309, Press = 0.43353867394482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8429.9866 -8429.9866 -8502.6572 -8502.6572 281.24243 281.24243 23369.63 23369.63 231.7734 231.7734 35000 -8424.8058 -8424.8058 -8500.1815 -8500.1815 291.71164 291.71164 23373.997 23373.997 415.96813 415.96813 Loop time of 41.0538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.404 hours/ns, 24.358 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.932 | 40.932 | 40.932 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026473 | 0.026473 | 0.026473 | 0.0 | 0.06 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085289 | 0.085289 | 0.085289 | 0.0 | 0.21 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.66250921039, Press = -0.0355982596265616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8424.8058 -8424.8058 -8500.1815 -8500.1815 291.71164 291.71164 23373.997 23373.997 415.96813 415.96813 36000 -8422.3 -8422.3 -8501.1606 -8501.1606 305.19867 305.19867 23366.317 23366.317 1035.6616 1035.6616 Loop time of 38.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 2.224 ns/day, 10.793 hours/ns, 25.737 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.727 | 38.727 | 38.727 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 0.07 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.091152 | 0.091152 | 0.091152 | 0.0 | 0.23 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316.0 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.660765905482, Press = -0.0116911467326627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8422.3 -8422.3 -8501.1606 -8501.1606 305.19867 305.19867 23366.317 23366.317 1035.6616 1035.6616 37000 -8426.0838 -8426.0838 -8501.8792 -8501.8792 293.33618 293.33618 23350.802 23350.802 1806.6608 1806.6608 Loop time of 40.612 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.281 hours/ns, 24.623 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.471 | 40.471 | 40.471 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10551 | 0.10551 | 0.10551 | 0.0 | 0.26 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272.0 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.774813508505, Press = -0.167135420592924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8426.0838 -8426.0838 -8501.8792 -8501.8792 293.33618 293.33618 23350.802 23350.802 1806.6608 1806.6608 38000 -8424.3292 -8424.3292 -8499.9803 -8499.9803 292.7776 292.7776 23329.935 23329.935 3536.6818 3536.6818 Loop time of 38.7421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.812 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.581 | 38.581 | 38.581 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.763452411657, Press = -0.124948650968581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8424.3292 -8424.3292 -8499.9803 -8499.9803 292.7776 292.7776 23329.935 23329.935 3536.6818 3536.6818 39000 -8425.4655 -8425.4655 -8501.9724 -8501.9724 296.08954 296.08954 23335.209 23335.209 2943.4901 2943.4901 Loop time of 36.2187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.386 ns/day, 10.061 hours/ns, 27.610 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.096 | 36.096 | 36.096 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085867 | 0.085867 | 0.085867 | 0.0 | 0.24 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.825309192511, Press = -1.20508366084111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8425.4655 -8425.4655 -8501.9724 -8501.9724 296.08954 296.08954 23335.209 23335.209 2943.4901 2943.4901 40000 -8424.2714 -8424.2714 -8501.159 -8501.159 297.56278 297.56278 23363.4 23363.4 1138.1433 1138.1433 Loop time of 37.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.751 | 37.751 | 37.751 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10996 | 0.10996 | 0.10996 | 0.0 | 0.29 Other | | 0.0107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.88019170568, Press = -1.04073932123012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8424.2714 -8424.2714 -8501.159 -8501.159 297.56278 297.56278 23363.4 23363.4 1138.1433 1138.1433 41000 -8425.3661 -8425.3661 -8502.5369 -8502.5369 298.65894 298.65894 23360.537 23360.537 1035.0612 1035.0612 Loop time of 39.0136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.837 hours/ns, 25.632 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.867 | 38.867 | 38.867 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.10967 | 0.10967 | 0.10967 | 0.0 | 0.28 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128286.0 ave 128286 max 128286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128286 Ave neighs/atom = 64.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887263119819, Press = -1.47782798257586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8425.3661 -8425.3661 -8502.5369 -8502.5369 298.65894 298.65894 23360.537 23360.537 1035.0612 1035.0612 42000 -8424.3552 -8424.3552 -8501.1081 -8501.1081 297.0417 297.0417 23360.278 23360.278 1251.2269 1251.2269 Loop time of 36.104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.698 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.981 | 35.981 | 35.981 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.24 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.893815240338, Press = -1.73543409896882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8424.3552 -8424.3552 -8501.1081 -8501.1081 297.0417 297.0417 23360.278 23360.278 1251.2269 1251.2269 43000 -8425.7811 -8425.7811 -8502.2964 -8502.2964 296.12232 296.12232 23349.085 23349.085 1879.8026 1879.8026 Loop time of 36.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.164 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.657 | 36.657 | 36.657 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.10 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.29 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.939271668838, Press = -2.76314913342494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8425.7811 -8425.7811 -8502.2964 -8502.2964 296.12232 296.12232 23349.085 23349.085 1879.8026 1879.8026 44000 -8427.2842 -8427.2842 -8501.7963 -8501.7963 288.36963 288.36963 23353.451 23353.451 1580.5484 1580.5484 Loop time of 36.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.659 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.991 | 35.991 | 35.991 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 0.07 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.35 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.008664194682, Press = -3.42475874234095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8427.2842 -8427.2842 -8501.7963 -8501.7963 288.36963 288.36963 23353.451 23353.451 1580.5484 1580.5484 45000 -8420.6293 -8420.6293 -8499.0605 -8499.0605 303.53673 303.53673 23386.544 23386.544 -84.790036 -84.790036 Loop time of 34.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.530 hours/ns, 29.147 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.185 | 34.185 | 34.185 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.08756 | 0.08756 | 0.08756 | 0.0 | 0.26 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268.0 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032832603388, Press = -2.86566409120499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8420.6293 -8420.6293 -8499.0605 -8499.0605 303.53673 303.53673 23386.544 23386.544 -84.790036 -84.790036 46000 -8427.511 -8427.511 -8502.8903 -8502.8903 291.72583 291.72583 23388.313 23388.313 -1013.0668 -1013.0668 Loop time of 34.1737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.262 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.25 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.087560058193, Press = -2.49573925535036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8427.511 -8427.511 -8502.8903 -8502.8903 291.72583 291.72583 23388.313 23388.313 -1013.0668 -1013.0668 47000 -8422.9414 -8422.9414 -8498.9781 -8498.9781 294.26968 294.26968 23402.163 23402.163 -1315.8494 -1315.8494 Loop time of 33.3742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.963 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.23 | 33.23 | 33.23 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.32 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128206.0 ave 128206 max 128206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128206 Ave neighs/atom = 64.103000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.131344667243, Press = -1.84249902425278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8422.9414 -8422.9414 -8498.9781 -8498.9781 294.26968 294.26968 23402.163 23402.163 -1315.8494 -1315.8494 48000 -8425.6799 -8425.6799 -8500.8858 -8500.8858 291.05488 291.05488 23395.64 23395.64 -1153.7275 -1153.7275 Loop time of 33.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.632 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.625 | 33.625 | 33.625 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085515 | 0.085515 | 0.085515 | 0.0 | 0.25 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256.0 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.164606043637, Press = -1.56429713433801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8425.6799 -8425.6799 -8500.8858 -8500.8858 291.05488 291.05488 23395.64 23395.64 -1153.7275 -1153.7275 49000 -8425.8773 -8425.8773 -8500.0125 -8500.0125 286.91069 286.91069 23383.217 23383.217 -316.98991 -316.98991 Loop time of 34.0732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.349 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.951 | 33.951 | 33.951 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086054 | 0.086054 | 0.086054 | 0.0 | 0.25 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.194966316857, Press = -1.06295037066495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8425.8773 -8425.8773 -8500.0125 -8500.0125 286.91069 286.91069 23383.217 23383.217 -316.98991 -316.98991 50000 -8425.325 -8425.325 -8499.7626 -8499.7626 288.081 288.081 23383.087 23383.087 -211.99636 -211.99636 Loop time of 34.4839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.579 hours/ns, 28.999 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.351 | 34.351 | 34.351 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025766 | 0.025766 | 0.025766 | 0.0 | 0.07 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.096566 | 0.096566 | 0.096566 | 0.0 | 0.28 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.191444773994, Press = -0.837314249257314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8425.325 -8425.325 -8499.7626 -8499.7626 288.081 288.081 23383.087 23383.087 -211.99636 -211.99636 51000 -8426.9044 -8426.9044 -8500.7801 -8500.7801 285.90632 285.90632 23382.385 23382.385 -355.19478 -355.19478 Loop time of 34.4038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.511 ns/day, 9.557 hours/ns, 29.067 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.276 | 34.276 | 34.276 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.091641 | 0.091641 | 0.091641 | 0.0 | 0.27 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.210571220581, Press = -0.845672047476191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8426.9044 -8426.9044 -8500.7801 -8500.7801 285.90632 285.90632 23382.385 23382.385 -355.19478 -355.19478 52000 -8424.142 -8424.142 -8500.2513 -8500.2513 294.55081 294.55081 23392.712 23392.712 -958.39953 -958.39953 Loop time of 33.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.051 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.155 | 33.155 | 33.155 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.08 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.085913 | 0.085913 | 0.085913 | 0.0 | 0.26 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330.0 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23377.6811080119 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0