# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_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 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.233 23483.233 2975.2292 2975.2292 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.877 23735.877 -2921.4255 -2921.4255 Loop time of 81.6302 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.675 hours/ns, 12.250 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 | 81.509 | 81.509 | 81.509 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026242 | 0.026242 | 0.026242 | 0.0 | 0.03 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.084466 | 0.084466 | 0.084466 | 0.0 | 0.10 Other | | 0.01071 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.877 23735.877 -2921.4255 -2921.4255 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43333 247.43333 23655.988 23655.988 2625.713 2625.713 Loop time of 92.9357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.815 hours/ns, 10.760 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.793 | 92.793 | 92.793 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046328 | 0.046328 | 0.046328 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.085625 | 0.085625 | 0.085625 | 0.0 | 0.09 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164.0 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.08200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43333 247.43333 23655.988 23655.988 2625.713 2625.713 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7535 -1090.7535 Loop time of 95.4531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.515 hours/ns, 10.476 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.296 | 95.296 | 95.296 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033566 | 0.033566 | 0.033566 | 0.0 | 0.04 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.085696 | 0.085696 | 0.085696 | 0.0 | 0.09 Other | | 0.03777 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7535 -1090.7535 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53461 250.53461 23683.896 23683.896 771.80591 771.80591 Loop time of 94.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.193 hours/ns, 10.605 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.174 | 94.174 | 94.174 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.03 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.085363 | 0.085363 | 0.085363 | 0.0 | 0.09 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132.0 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.06600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53461 250.53461 23683.896 23683.896 771.80591 771.80591 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.939988 78.939988 Loop time of 99.6115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.670 hours/ns, 10.039 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.489 | 99.489 | 99.489 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026218 | 0.026218 | 0.026218 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.085371 | 0.085371 | 0.085371 | 0.0 | 0.09 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.697454047213, Press = -297.279045721128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.939988 78.939988 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02154 243.02154 23676.153 23676.153 1482.5473 1482.5473 Loop time of 95.1876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.441 hours/ns, 10.506 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.061 | 95.061 | 95.061 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089527 | 0.089527 | 0.089527 | 0.0 | 0.09 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168.0 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.627215729824, Press = -2.25695529658271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02154 243.02154 23676.153 23676.153 1482.5473 1482.5473 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15096 257.15096 23717.085 23717.085 -1907.1348 -1907.1348 Loop time of 95.2842 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.468 hours/ns, 10.495 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.157 | 95.157 | 95.157 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.090241 | 0.090241 | 0.090241 | 0.0 | 0.09 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182.0 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.09100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.702029792821, Press = -37.4150212584165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15096 257.15096 23717.085 23717.085 -1907.1348 -1907.1348 8000 -8446.7616 -8446.7616 -8513.4688 -8513.4688 258.16372 258.16372 23687.424 23687.424 156.65653 156.65653 Loop time of 98.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.483 hours/ns, 10.107 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.791 | 98.791 | 98.791 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.11 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120.0 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.307739264712, Press = 23.3305872743195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7616 -8446.7616 -8513.4688 -8513.4688 258.16372 258.16372 23687.424 23687.424 156.65653 156.65653 9000 -8445.6067 -8445.6067 -8512.5475 -8512.5475 259.06785 259.06785 23681.249 23681.249 729.14847 729.14847 Loop time of 98.6788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.411 hours/ns, 10.134 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.552 | 98.552 | 98.552 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.03 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.08962 | 0.08962 | 0.08962 | 0.0 | 0.09 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148.0 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076295752164, Press = -16.9012654572569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6067 -8445.6067 -8512.5475 -8512.5475 259.06785 259.06785 23681.249 23681.249 729.14847 729.14847 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.281 23711.281 -1152.5667 -1152.5667 Loop time of 99.2714 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.575 hours/ns, 10.073 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.144 | 99.144 | 99.144 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.089861 | 0.089861 | 0.089861 | 0.0 | 0.09 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224128.0 ave 224128 max 224128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224128 Ave neighs/atom = 112.06400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177037168476, Press = 3.88439294399561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.281 23711.281 -1152.5667 -1152.5667 11000 -8450.2645 -8450.2645 -8513.8889 -8513.8889 246.23294 246.23294 23649.241 23649.241 2758.1196 2758.1196 Loop time of 96.6064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.835 hours/ns, 10.351 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.449 | 96.449 | 96.449 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 0.03 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138.0 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.06900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.158351000449, Press = -1.68971539434398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2645 -8450.2645 -8513.8889 -8513.8889 246.23294 246.23294 23649.241 23649.241 2758.1196 2758.1196 12000 -8445.6953 -8445.6953 -8510.6894 -8510.6894 251.53375 251.53375 23723.567 23723.567 -1927.429 -1927.429 Loop time of 96.3334 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.759 hours/ns, 10.381 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.139 | 96.139 | 96.139 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046248 | 0.046248 | 0.046248 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.14 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224154.0 ave 224154 max 224154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224154 Ave neighs/atom = 112.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.958837247165, Press = -4.35215593374864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6953 -8445.6953 -8510.6894 -8510.6894 251.53375 251.53375 23723.567 23723.567 -1927.429 -1927.429 13000 -8449.4807 -8449.4807 -8514.53 -8514.53 251.7476 251.7476 23675.014 23675.014 774.18031 774.18031 Loop time of 96.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.739 hours/ns, 10.388 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.128 | 96.128 | 96.128 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030647 | 0.030647 | 0.030647 | 0.0 | 0.03 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.0917 | 0.0917 | 0.0917 | 0.0 | 0.10 Other | | 0.01191 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224122.0 ave 224122 max 224122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224122 Ave neighs/atom = 112.06100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.86510614356, Press = 0.571312775875318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.4807 -8449.4807 -8514.53 -8514.53 251.7476 251.7476 23675.014 23675.014 774.18031 774.18031 14000 -8446.0681 -8446.0681 -8511.3498 -8511.3498 252.64702 252.64702 23698.834 23698.834 -226.30124 -226.30124 Loop time of 96.1877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.719 hours/ns, 10.396 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.061 | 96.061 | 96.061 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089872 | 0.089872 | 0.089872 | 0.0 | 0.09 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136.0 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.672373335061, Press = -2.36342358055756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.0681 -8446.0681 -8511.3498 -8511.3498 252.64702 252.64702 23698.834 23698.834 -226.30124 -226.30124 15000 -8445.938 -8445.938 -8511.8136 -8511.8136 254.94542 254.94542 23692.043 23692.043 130.52811 130.52811 Loop time of 95.9697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.658 hours/ns, 10.420 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.838 | 95.838 | 95.838 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.095137 | 0.095137 | 0.095137 | 0.0 | 0.10 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148.0 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.07400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.59646204367, Press = 0.427221601419419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8445.938 -8445.938 -8511.8136 -8511.8136 254.94542 254.94542 23692.043 23692.043 130.52811 130.52811 16000 -8445.3109 -8445.3109 -8511.2853 -8511.2853 255.32803 255.32803 23694.683 23694.683 6.9641284 6.9641284 Loop time of 97.8047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.168 hours/ns, 10.224 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.638 | 97.638 | 97.638 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026383 | 0.026383 | 0.026383 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.13 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.58549247696, Press = -4.06883306977773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8445.3109 -8445.3109 -8511.2853 -8511.2853 255.32803 255.32803 23694.683 23694.683 6.9641284 6.9641284 17000 -8447.0358 -8447.0358 -8512.9695 -8512.9695 255.1704 255.1704 23693.865 23693.865 -281.74358 -281.74358 Loop time of 97.1325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.981 hours/ns, 10.295 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.005 | 97.005 | 97.005 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.09 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164.0 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.08200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87339391258, Press = 4.15342800952218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8447.0358 -8447.0358 -8512.9695 -8512.9695 255.1704 255.1704 23693.865 23693.865 -281.74358 -281.74358 18000 -8448.7205 -8448.7205 -8514.1098 -8514.1098 253.06326 253.06326 23675.073 23675.073 875.95056 875.95056 Loop time of 98.1927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.276 hours/ns, 10.184 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.044 | 98.044 | 98.044 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026238 | 0.026238 | 0.026238 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.11 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.928572807335, Press = -6.37137773106063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.7205 -8448.7205 -8514.1098 -8514.1098 253.06326 253.06326 23675.073 23675.073 875.95056 875.95056 19000 -8446.46 -8446.46 -8511.7027 -8511.7027 252.49605 252.49605 23714.435 23714.435 -1463.4603 -1463.4603 Loop time of 95.7296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.592 hours/ns, 10.446 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.522 | 95.522 | 95.522 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.17015 | 0.17015 | 0.17015 | 0.0 | 0.18 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132.0 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.06600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.952885952794, Press = 1.81089563605348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8446.46 -8446.46 -8511.7027 -8511.7027 252.49605 252.49605 23714.435 23714.435 -1463.4603 -1463.4603 20000 -8449.2494 -8449.2494 -8514.5894 -8514.5894 252.87248 252.87248 23657.758 23657.758 2031.2877 2031.2877 Loop time of 99.1627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.545 hours/ns, 10.084 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.015 | 99.015 | 99.015 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11058 | 0.11058 | 0.11058 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224126.0 ave 224126 max 224126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224126 Ave neighs/atom = 112.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860288582413, Press = -1.897659782279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.2494 -8449.2494 -8514.5894 -8514.5894 252.87248 252.87248 23657.758 23657.758 2031.2877 2031.2877 21000 -8446.102 -8446.102 -8512.2469 -8512.2469 255.98747 255.98747 23710.377 23710.377 -1320.1428 -1320.1428 Loop time of 97.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.046 hours/ns, 10.270 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.24 | 97.24 | 97.24 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.03 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.08998 | 0.08998 | 0.08998 | 0.0 | 0.09 Other | | 0.01108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156.0 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.07800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.836798595383, Press = -1.78797846729245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.102 -8446.102 -8512.2469 -8512.2469 255.98747 255.98747 23710.377 23710.377 -1320.1428 -1320.1428 22000 -8447.2102 -8447.2102 -8511.1085 -8511.1085 247.29292 247.29292 23686.545 23686.545 572.37646 572.37646 Loop time of 94.6813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.300 hours/ns, 10.562 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.535 | 94.535 | 94.535 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046021 | 0.046021 | 0.046021 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088926 | 0.088926 | 0.088926 | 0.0 | 0.09 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.825277548612, Press = -0.350505525210414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8447.2102 -8447.2102 -8511.1085 -8511.1085 247.29292 247.29292 23686.545 23686.545 572.37646 572.37646 23000 -8450.4583 -8450.4583 -8513.4305 -8513.4305 243.70908 243.70908 23685.348 23685.348 191.19294 191.19294 Loop time of 97.2282 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.008 hours/ns, 10.285 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.061 | 97.061 | 97.061 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.13005 | 0.13005 | 0.13005 | 0.0 | 0.13 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224154.0 ave 224154 max 224154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224154 Ave neighs/atom = 112.07700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.817000062613, Press = -1.30901982875647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8450.4583 -8450.4583 -8513.4305 -8513.4305 243.70908 243.70908 23685.348 23685.348 191.19294 191.19294 24000 -8446.8104 -8446.8104 -8512.6044 -8512.6044 254.62955 254.62955 23696.007 23696.007 -345.27114 -345.27114 Loop time of 97.9462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.207 hours/ns, 10.210 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.798 | 97.798 | 97.798 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11099 | 0.11099 | 0.11099 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224140.0 ave 224140 max 224140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224140 Ave neighs/atom = 112.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.763601227194, Press = -0.776903387134075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8446.8104 -8446.8104 -8512.6044 -8512.6044 254.62955 254.62955 23696.007 23696.007 -345.27114 -345.27114 25000 -8449.9643 -8449.9643 -8514.7721 -8514.7721 250.81287 250.81287 23684.005 23684.005 65.270328 65.270328 Loop time of 98.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.414 hours/ns, 10.133 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.52 | 98.52 | 98.52 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027723 | 0.027723 | 0.027723 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.13 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160.0 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 112.08000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.692300501807, Press = -1.4678987194681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8449.9643 -8449.9643 -8514.7721 -8514.7721 250.81287 250.81287 23684.005 23684.005 65.270328 65.270328 26000 -8445.9648 -8445.9648 -8511.5289 -8511.5289 253.73986 253.73986 23709.09 23709.09 -1028.4328 -1028.4328 Loop time of 93.3567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.925 ns/day, 25.932 hours/ns, 10.712 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.229 | 93.229 | 93.229 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090108 | 0.090108 | 0.090108 | 0.0 | 0.10 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224106.0 ave 224106 max 224106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224106 Ave neighs/atom = 112.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.675612674361, Press = -0.953591213874296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8445.9648 -8445.9648 -8511.5289 -8511.5289 253.73986 253.73986 23709.09 23709.09 -1028.4328 -1028.4328 27000 -8447.3505 -8447.3505 -8511.7698 -8511.7698 249.30909 249.30909 23664.008 23664.008 2176.9759 2176.9759 Loop time of 109.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.483 hours/ns, 9.113 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.51 | 109.51 | 109.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059953 | 0.059953 | 0.059953 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.15 Other | | 0.01242 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224140.0 ave 224140 max 224140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224140 Ave neighs/atom = 112.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.692615141854, Press = -0.93283379840849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8447.3505 -8447.3505 -8511.7698 -8511.7698 249.30909 249.30909 23664.008 23664.008 2176.9759 2176.9759 28000 -8448.6699 -8448.6699 -8513.0596 -8513.0596 249.1947 249.1947 23717.287 23717.287 -1842.6682 -1842.6682 Loop time of 98.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.482 hours/ns, 10.108 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.801 | 98.801 | 98.801 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.094747 | 0.094747 | 0.094747 | 0.0 | 0.10 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160.0 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 112.08000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.698905695896, Press = -1.99816164321031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8448.6699 -8448.6699 -8513.0596 -8513.0596 249.1947 249.1947 23717.287 23717.287 -1842.6682 -1842.6682 29000 -8446.4195 -8446.4195 -8512.4772 -8512.4772 255.65024 255.65024 23670.028 23670.028 1613.367 1613.367 Loop time of 99.2123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.559 hours/ns, 10.079 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.08 | 99.08 | 99.08 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026971 | 0.026971 | 0.026971 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.093206 | 0.093206 | 0.093206 | 0.0 | 0.09 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224082.0 ave 224082 max 224082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224082 Ave neighs/atom = 112.04100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.687033646197, Press = 1.15293087230203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8446.4195 -8446.4195 -8512.4772 -8512.4772 255.65024 255.65024 23670.028 23670.028 1613.367 1613.367 30000 -8446.6493 -8446.6493 -8512.6033 -8512.6033 255.24888 255.24888 23706.097 23706.097 -947.42193 -947.42193 Loop time of 94.8013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.334 hours/ns, 10.548 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.648 | 94.648 | 94.648 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027074 | 0.027074 | 0.027074 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.11533 | 0.11533 | 0.11533 | 0.0 | 0.12 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224180.0 ave 224180 max 224180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224180 Ave neighs/atom = 112.09000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.658445533264, Press = -3.91770347197518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8446.6493 -8446.6493 -8512.6033 -8512.6033 255.24888 255.24888 23706.097 23706.097 -947.42193 -947.42193 31000 -8445.5965 -8445.5965 -8510.6073 -8510.6073 251.5988 251.5988 23705.056 23705.056 -573.05271 -573.05271 Loop time of 96.9274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.757 | 96.757 | 96.757 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027054 | 0.027054 | 0.027054 | 0.0 | 0.03 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.13162 | 0.13162 | 0.13162 | 0.0 | 0.14 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224094.0 ave 224094 max 224094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224094 Ave neighs/atom = 112.04700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.648430721722, Press = 2.09897331299768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8445.5965 -8445.5965 -8510.6073 -8510.6073 251.5988 251.5988 23705.056 23705.056 -573.05271 -573.05271 32000 -8449.966 -8449.966 -8514.092 -8514.092 248.17444 248.17444 23667.85 23667.85 1472.7112 1472.7112 Loop time of 103.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.847 hours/ns, 9.629 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.66 | 103.66 | 103.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.135 | 0.135 | 0.135 | 0.0 | 0.13 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.643841871791, Press = -1.60883610626875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8449.966 -8449.966 -8514.092 -8514.092 248.17444 248.17444 23667.85 23667.85 1472.7112 1472.7112 33000 -8447.0771 -8447.0771 -8513.0401 -8513.0401 255.28369 255.28369 23711.216 23711.216 -1385.9126 -1385.9126 Loop time of 101.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.286 hours/ns, 9.820 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.67 | 101.67 | 101.67 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 0.03 Output | 3.97e-05 | 3.97e-05 | 3.97e-05 | 0.0 | 0.00 Modify | 0.11624 | 0.11624 | 0.11624 | 0.0 | 0.11 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.571294375509, Press = -0.57758344988085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.0771 -8447.0771 -8513.0401 -8513.0401 255.28369 255.28369 23711.216 23711.216 -1385.9126 -1385.9126 34000 -8449.0607 -8449.0607 -8515.3268 -8515.3268 256.45677 256.45677 23671.474 23671.474 1017.2436 1017.2436 Loop time of 103.165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.657 hours/ns, 9.693 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.99 | 102.99 | 102.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027622 | 0.027622 | 0.027622 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.13 Other | | 0.01396 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120.0 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.583657209299, Press = -0.464588527818086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8449.0607 -8449.0607 -8515.3268 -8515.3268 256.45677 256.45677 23671.474 23671.474 1017.2436 1017.2436 35000 -8447.4064 -8447.4064 -8513.5854 -8513.5854 256.11937 256.11937 23704.864 23704.864 -1046.8036 -1046.8036 Loop time of 99.7485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.708 hours/ns, 10.025 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.595 | 99.595 | 99.595 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.093919 | 0.093919 | 0.093919 | 0.0 | 0.09 Other | | 0.03161 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224106.0 ave 224106 max 224106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224106 Ave neighs/atom = 112.05300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.52666687618, Press = -1.36714332890375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8447.4064 -8447.4064 -8513.5854 -8513.5854 256.11937 256.11937 23704.864 23704.864 -1046.8036 -1046.8036 36000 -8448.4436 -8448.4436 -8513.4035 -8513.4035 251.40158 251.40158 23670.881 23670.881 1287.3309 1287.3309 Loop time of 105.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.436 hours/ns, 9.437 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.76 | 105.76 | 105.76 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.17515 | 0.17515 | 0.17515 | 0.0 | 0.17 Other | | 0.01135 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224108.0 ave 224108 max 224108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224108 Ave neighs/atom = 112.05400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.56017661765, Press = 1.13041523685415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8448.4436 -8448.4436 -8513.4035 -8513.4035 251.40158 251.40158 23670.881 23670.881 1287.3309 1287.3309 37000 -8446.0964 -8446.0964 -8513.4704 -8513.4704 260.74445 260.74445 23709.143 23709.143 -1244.5513 -1244.5513 Loop time of 100.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 27.993 hours/ns, 9.923 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.62 | 100.62 | 100.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.11 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224178.0 ave 224178 max 224178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224178 Ave neighs/atom = 112.08900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.563170418836, Press = -3.71116715553285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8446.0964 -8446.0964 -8513.4704 -8513.4704 260.74445 260.74445 23709.143 23709.143 -1244.5513 -1244.5513 38000 -8448.0759 -8448.0759 -8512.7379 -8512.7379 250.24862 250.24862 23695.012 23695.012 -227.90733 -227.90733 Loop time of 98.2669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.296 hours/ns, 10.176 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.085 | 98.085 | 98.085 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027307 | 0.027307 | 0.027307 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.14357 | 0.14357 | 0.14357 | 0.0 | 0.15 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136.0 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.06800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.625843884996, Press = 0.878716707160543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8448.0759 -8448.0759 -8512.7379 -8512.7379 250.24862 250.24862 23695.012 23695.012 -227.90733 -227.90733 39000 -8445.03 -8445.03 -8512.7815 -8512.7815 262.20533 262.20533 23689.08 23689.08 224.88702 224.88702 Loop time of 99.1261 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.535 hours/ns, 10.088 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.934 | 98.934 | 98.934 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.12 Other | | 0.01162 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224166.0 ave 224166 max 224166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224166 Ave neighs/atom = 112.08300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.6971032174, Press = -1.54558573448001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8445.03 -8445.03 -8512.7815 -8512.7815 262.20533 262.20533 23689.08 23689.08 224.88702 224.88702 40000 -8449.1764 -8449.1764 -8513.2554 -8513.2554 247.99237 247.99237 23712.736 23712.736 -1530.4451 -1530.4451 Loop time of 98.6614 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.406 hours/ns, 10.136 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.474 | 98.474 | 98.474 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057393 | 0.057393 | 0.057393 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.12 Other | | 0.01628 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224158.0 ave 224158 max 224158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224158 Ave neighs/atom = 112.07900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.716945163962, Press = 0.0191868048521462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8449.1764 -8449.1764 -8513.2554 -8513.2554 247.99237 247.99237 23712.736 23712.736 -1530.4451 -1530.4451 41000 -8446.2685 -8446.2685 -8512.7706 -8512.7706 257.3698 257.3698 23664.414 23664.414 1960.5987 1960.5987 Loop time of 102.362 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.434 hours/ns, 9.769 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.2 | 102.2 | 102.2 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027668 | 0.027668 | 0.027668 | 0.0 | 0.03 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224124.0 ave 224124 max 224124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224124 Ave neighs/atom = 112.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.71600765101, Press = -0.777953981864321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8446.2685 -8446.2685 -8512.7706 -8512.7706 257.3698 257.3698 23664.414 23664.414 1960.5987 1960.5987 42000 -8450.0028 -8450.0028 -8513.2243 -8513.2243 244.67369 244.67369 23718.906 23718.906 -2111.9212 -2111.9212 Loop time of 99.5628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.656 hours/ns, 10.044 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.406 | 99.406 | 99.406 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049374 | 0.049374 | 0.049374 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.095594 | 0.095594 | 0.095594 | 0.0 | 0.10 Other | | 0.01173 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.690750637073, Press = -0.691844087251021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8450.0028 -8450.0028 -8513.2243 -8513.2243 244.67369 244.67369 23718.906 23718.906 -2111.9212 -2111.9212 43000 -8447.1587 -8447.1587 -8512.2427 -8512.2427 251.88201 251.88201 23664.169 23664.169 2117.7607 2117.7607 Loop time of 92.386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.663 hours/ns, 10.824 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.233 | 92.233 | 92.233 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11433 | 0.11433 | 0.11433 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.696171452746, Press = 0.313779569547688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8447.1587 -8447.1587 -8512.2427 -8512.2427 251.88201 251.88201 23664.169 23664.169 2117.7607 2117.7607 44000 -8444.93 -8444.93 -8512.7591 -8512.7591 262.50578 262.50578 23712.724 23712.724 -1439.7525 -1439.7525 Loop time of 91.0073 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.280 hours/ns, 10.988 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.828 | 90.828 | 90.828 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 0.03 Output | 6.27e-05 | 6.27e-05 | 6.27e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.15 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.704623525068, Press = -1.73621112197326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8444.93 -8444.93 -8512.7591 -8512.7591 262.50578 262.50578 23712.724 23712.724 -1439.7525 -1439.7525 45000 -8447.3953 -8447.3953 -8512.88 -8512.88 253.43244 253.43244 23685.19 23685.19 435.38964 435.38964 Loop time of 90.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.954 ns/day, 25.163 hours/ns, 11.039 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.441 | 90.441 | 90.441 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089707 | 0.089707 | 0.089707 | 0.0 | 0.10 Other | | 0.03104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.7107647238, Press = 1.14546259722282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8447.3953 -8447.3953 -8512.88 -8512.88 253.43244 253.43244 23685.19 23685.19 435.38964 435.38964 46000 -8448.7209 -8448.7209 -8513.6237 -8513.6237 251.18031 251.18031 23685.427 23685.427 244.69327 244.69327 Loop time of 91.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.455 hours/ns, 10.912 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.492 | 91.492 | 91.492 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04627 | 0.04627 | 0.04627 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089836 | 0.089836 | 0.089836 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224124.0 ave 224124 max 224124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224124 Ave neighs/atom = 112.06200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.705401132642, Press = -1.05240735644891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8448.7209 -8448.7209 -8513.6237 -8513.6237 251.18031 251.18031 23685.427 23685.427 244.69327 244.69327 47000 -8449.3467 -8449.3467 -8514.3842 -8514.3842 251.70189 251.70189 23689.443 23689.443 -223.21153 -223.21153 Loop time of 90.2283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.063 hours/ns, 11.083 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.081 | 90.081 | 90.081 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.667488385895, Press = -0.415409528584684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8449.3467 -8449.3467 -8514.3842 -8514.3842 251.70189 251.70189 23689.443 23689.443 -223.21153 -223.21153 48000 -8442.9969 -8442.9969 -8511.9299 -8511.9299 266.77821 266.77821 23690.603 23690.603 427.75132 427.75132 Loop time of 89.4063 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.835 hours/ns, 11.185 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.218 | 89.218 | 89.218 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046379 | 0.046379 | 0.046379 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.15 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224126.0 ave 224126 max 224126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224126 Ave neighs/atom = 112.06300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.722336033495, Press = -0.353194625976835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8442.9969 -8442.9969 -8511.9299 -8511.9299 266.77821 266.77821 23690.603 23690.603 427.75132 427.75132 49000 -8447.3418 -8447.3418 -8513.0363 -8513.0363 254.24459 254.24459 23702.856 23702.856 -737.18652 -737.18652 Loop time of 89.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.745 hours/ns, 11.226 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.949 | 88.949 | 88.949 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026132 | 0.026132 | 0.026132 | 0.0 | 0.03 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.094582 | 0.094582 | 0.094582 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.761610040038, Press = -0.88005548005551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8447.3418 -8447.3418 -8513.0363 -8513.0363 254.24459 254.24459 23702.856 23702.856 -737.18652 -737.18652 50000 -8446.9404 -8446.9404 -8513.0603 -8513.0603 255.89086 255.89086 23684.922 23684.922 403.50698 403.50698 Loop time of 89.6172 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.894 hours/ns, 11.159 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.464 | 89.464 | 89.464 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032895 | 0.032895 | 0.032895 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138.0 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.06900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.80367252264, Press = 0.421797966917826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8446.9404 -8446.9404 -8513.0603 -8513.0603 255.89086 255.89086 23684.922 23684.922 403.50698 403.50698 51000 -8444.3672 -8444.3672 -8511.1502 -8511.1502 258.45696 258.45696 23695.613 23695.613 61.786913 61.786913 Loop time of 88.1074 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.939 | 87.939 | 87.939 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.15 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134.0 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.06700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.835900731508, Press = -1.66825105720993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8444.3672 -8444.3672 -8511.1502 -8511.1502 258.45696 258.45696 23695.613 23695.613 61.786913 61.786913 52000 -8449.077 -8449.077 -8512.8775 -8512.8775 246.91442 246.91442 23700.872 23700.872 -763.87836 -763.87836 Loop time of 89.1092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.753 hours/ns, 11.222 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.982 | 88.982 | 88.982 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152.0 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.880341308274, Press = 0.670967981547137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8449.077 -8449.077 -8512.8775 -8512.8775 246.91442 246.91442 23700.872 23700.872 -763.87836 -763.87836 53000 -8448.5753 -8448.5753 -8511.7439 -8511.7439 244.46889 244.46889 23654.625 23654.625 2764.2878 2764.2878 Loop time of 87.8768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.410 hours/ns, 11.380 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.751 | 87.751 | 87.751 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089272 | 0.089272 | 0.089272 | 0.0 | 0.10 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130.0 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.06500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.916894551509, Press = -1.52093315474084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8448.5753 -8448.5753 -8511.7439 -8511.7439 244.46889 244.46889 23654.625 23654.625 2764.2878 2764.2878 54000 -8445.8139 -8445.8139 -8512.2343 -8512.2343 257.05419 257.05419 23722.895 23722.895 -2046.4894 -2046.4894 Loop time of 88.7461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.974 ns/day, 24.652 hours/ns, 11.268 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.598 | 88.598 | 88.598 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090449 | 0.090449 | 0.090449 | 0.0 | 0.10 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224172.0 ave 224172 max 224172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224172 Ave neighs/atom = 112.08600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.968051041346, Press = -0.250743206790069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.8139 -8445.8139 -8512.2343 -8512.2343 257.05419 257.05419 23722.895 23722.895 -2046.4894 -2046.4894 55000 -8446.5505 -8446.5505 -8512.8037 -8512.8037 256.40686 256.40686 23678.656 23678.656 1008.5346 1008.5346 Loop time of 91.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.395 hours/ns, 10.938 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.274 | 91.274 | 91.274 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04617 | 0.04617 | 0.04617 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089709 | 0.089709 | 0.089709 | 0.0 | 0.10 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988068215383, Press = -0.272543824460437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8446.5505 -8446.5505 -8512.8037 -8512.8037 256.40686 256.40686 23678.656 23678.656 1008.5346 1008.5346 56000 -8445.9275 -8445.9275 -8510.6436 -8510.6436 250.4577 250.4577 23712.017 23712.017 -1093.5959 -1093.5959 Loop time of 89.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.963 ns/day, 24.922 hours/ns, 11.146 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.561 | 89.561 | 89.561 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056205 | 0.056205 | 0.056205 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090344 | 0.090344 | 0.090344 | 0.0 | 0.10 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150.0 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.997809165249, Press = -0.715875901196992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.9275 -8445.9275 -8510.6436 -8510.6436 250.4577 250.4577 23712.017 23712.017 -1093.5959 -1093.5959 57000 -8449.8263 -8449.8263 -8514.3126 -8514.3126 249.56852 249.56852 23676.709 23676.709 708.75033 708.75033 Loop time of 87.2747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.149 | 87.149 | 87.149 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.089349 | 0.089349 | 0.089349 | 0.0 | 0.10 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224184.0 ave 224184 max 224184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224184 Ave neighs/atom = 112.09200 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23691.197374075 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0