# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5213917419314393*${_u_distance} variable latticeconst_converted equal 3.5213917419314393*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174193144 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9611745232 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*1*${_u_distance}) variable V0_metal equal 43665.9611745232/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9611745232*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9611745232 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4217 4212.4217 1000 -17443.958 -17443.958 -17617.631 -17617.631 335.98316 335.98316 44231.265 44231.265 -1099.1386 -1099.1386 Loop time of 112.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.269 hours/ns, 8.884 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.19 | 112.19 | 112.19 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1187 | 0.1187 | 0.1187 | 0.0 | 0.11 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.22084 | 0.22084 | 0.22084 | 0.0 | 0.20 Other | | 0.03948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.958 -17443.958 -17617.631 -17617.631 335.98316 335.98316 44231.265 44231.265 -1099.1386 -1099.1386 2000 -17454.558 -17454.558 -17627.461 -17627.461 334.49271 334.49271 44205.753 44205.753 -961.71047 -961.71047 Loop time of 114.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.677 hours/ns, 8.769 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.65 | 113.65 | 113.65 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060762 | 0.060762 | 0.060762 | 0.0 | 0.05 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.30643 | 0.30643 | 0.30643 | 0.0 | 0.27 Other | | 0.01971 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139.00 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541066.0 ave 541066 max 541066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541066 Ave neighs/atom = 135.26650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.558 -17454.558 -17627.461 -17627.461 334.49271 334.49271 44205.753 44205.753 -961.71047 -961.71047 3000 -17453.399 -17453.399 -17622.943 -17622.943 327.99346 327.99346 44171.573 44171.573 747.4996 747.4996 Loop time of 110.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.638 hours/ns, 9.066 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.95 | 109.95 | 109.95 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063079 | 0.063079 | 0.063079 | 0.0 | 0.06 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.27028 | 0.27028 | 0.27028 | 0.0 | 0.25 Other | | 0.01928 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162.00 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540904.0 ave 540904 max 540904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540904 Ave neighs/atom = 135.22600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.399 -17453.399 -17622.943 -17622.943 327.99346 327.99346 44171.573 44171.573 747.4996 747.4996 4000 -17451.167 -17451.167 -17625.231 -17625.231 336.73855 336.73855 44179.489 44179.489 391.43306 391.43306 Loop time of 115.557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.099 hours/ns, 8.654 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.32 | 115.32 | 115.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04026 | 0.04026 | 0.04026 | 0.0 | 0.03 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.18038 | 0.18038 | 0.18038 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244.0 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17451.167 -17451.167 -17625.231 -17625.231 336.73855 336.73855 44179.489 44179.489 391.43306 391.43306 5000 -17456.257 -17456.257 -17628.396 -17628.396 333.0137 333.0137 44193.812 44193.812 -605.82939 -605.82939 Loop time of 116.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.323 hours/ns, 8.594 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.1 | 116.1 | 116.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.17 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541244.0 ave 541244 max 541244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541244 Ave neighs/atom = 135.31100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.166240342108, Press = -562.092774531391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17456.257 -17456.257 -17628.396 -17628.396 333.0137 333.0137 44193.812 44193.812 -605.82939 -605.82939 6000 -17450.116 -17450.116 -17623.948 -17623.948 336.2898 336.2898 44234.89 44234.89 -1858.4326 -1858.4326 Loop time of 113.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.665 hours/ns, 8.772 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.67 | 113.67 | 113.67 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039756 | 0.039756 | 0.039756 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.26794 | 0.26794 | 0.26794 | 0.0 | 0.24 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541070.0 ave 541070 max 541070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541070 Ave neighs/atom = 135.26750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.563823146691, Press = 24.0125029953765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17450.116 -17450.116 -17623.948 -17623.948 336.2898 336.2898 44234.89 44234.89 -1858.4326 -1858.4326 7000 -17456.609 -17456.609 -17632.12 -17632.12 339.53748 339.53748 44120.874 44120.874 2212.4729 2212.4729 Loop time of 105.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.207 hours/ns, 9.511 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.88 | 104.88 | 104.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 0.04 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.20612 | 0.20612 | 0.20612 | 0.0 | 0.20 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162.00 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.921266065484, Press = 16.8435122456561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17456.609 -17456.609 -17632.12 -17632.12 339.53748 339.53748 44120.874 44120.874 2212.4729 2212.4729 8000 -17451.369 -17451.369 -17626.328 -17626.328 338.46897 338.46897 44173.102 44173.102 492.69197 492.69197 Loop time of 108.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.104 hours/ns, 9.227 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.11 | 108.11 | 108.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040039 | 0.040039 | 0.040039 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.18957 | 0.18957 | 0.18957 | 0.0 | 0.17 Other | | 0.03918 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122.00 ave 6122 max 6122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541368.0 ave 541368 max 541368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541368 Ave neighs/atom = 135.34200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945669837175, Press = -19.6739040666929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.369 -17451.369 -17626.328 -17626.328 338.46897 338.46897 44173.102 44173.102 492.69197 492.69197 9000 -17453.692 -17453.692 -17627.651 -17627.651 336.53704 336.53704 44216.726 44216.726 -1386.2904 -1386.2904 Loop time of 105.921 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.423 hours/ns, 9.441 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.67 | 105.67 | 105.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041369 | 0.041369 | 0.041369 | 0.0 | 0.04 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.18629 | 0.18629 | 0.18629 | 0.0 | 0.18 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213.00 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541140.0 ave 541140 max 541140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541140 Ave neighs/atom = 135.28500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891820274528, Press = -7.44306691492971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17453.692 -17453.692 -17627.651 -17627.651 336.53704 336.53704 44216.726 44216.726 -1386.2904 -1386.2904 10000 -17454.572 -17454.572 -17626.207 -17626.207 332.038 332.038 44187.125 44187.125 -115.63905 -115.63905 Loop time of 105.777 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.382 hours/ns, 9.454 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.52 | 105.52 | 105.52 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042827 | 0.042827 | 0.042827 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18973 | 0.18973 | 0.18973 | 0.0 | 0.18 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077.00 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541010.0 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.25250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.001292700391, Press = 1.01199840048885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17454.572 -17454.572 -17626.207 -17626.207 332.038 332.038 44187.125 44187.125 -115.63905 -115.63905 11000 -17449.6 -17449.6 -17621.647 -17621.647 332.83651 332.83651 44160.105 44160.105 1446.34 1446.34 Loop time of 103.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.841 hours/ns, 9.632 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.56 | 103.56 | 103.56 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061231 | 0.061231 | 0.061231 | 0.0 | 0.06 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.18499 | 0.18499 | 0.18499 | 0.0 | 0.18 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112.0 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.27800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286904746382, Press = -5.10651323702458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.6 -17449.6 -17621.647 -17621.647 332.83651 332.83651 44160.105 44160.105 1446.34 1446.34 12000 -17451.263 -17451.263 -17623.94 -17623.94 334.05585 334.05585 44227.469 44227.469 -1561.6068 -1561.6068 Loop time of 103.787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.830 hours/ns, 9.635 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.5 | 103.5 | 103.5 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060019 | 0.060019 | 0.060019 | 0.0 | 0.06 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.20607 | 0.20607 | 0.20607 | 0.0 | 0.20 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6127.00 ave 6127 max 6127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541242.0 ave 541242 max 541242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541242 Ave neighs/atom = 135.31050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.192104861522, Press = -14.9935980017728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17451.263 -17451.263 -17623.94 -17623.94 334.05585 334.05585 44227.469 44227.469 -1561.6068 -1561.6068 13000 -17454.402 -17454.402 -17628.014 -17628.014 335.86344 335.86344 44233.895 44233.895 -2153.1501 -2153.1501 Loop time of 105.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.815 ns/day, 29.431 hours/ns, 9.438 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.65 | 105.65 | 105.65 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040341 | 0.040341 | 0.040341 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22625 | 0.22625 | 0.22625 | 0.0 | 0.21 Other | | 0.03905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154.00 ave 6154 max 6154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541048.0 ave 541048 max 541048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541048 Ave neighs/atom = 135.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.286403637679, Press = 2.18591844893458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17454.402 -17454.402 -17628.014 -17628.014 335.86344 335.86344 44233.895 44233.895 -2153.1501 -2153.1501 14000 -17449.296 -17449.296 -17623.095 -17623.095 336.2269 336.2269 44169.541 44169.541 1000.5028 1000.5028 Loop time of 105.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.366 hours/ns, 9.459 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.43 | 105.43 | 105.43 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060397 | 0.060397 | 0.060397 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 0.20 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144.00 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540868.0 ave 540868 max 540868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540868 Ave neighs/atom = 135.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.292180660272, Press = 1.67712761293867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17449.296 -17449.296 -17623.095 -17623.095 336.2269 336.2269 44169.541 44169.541 1000.5028 1000.5028 15000 -17453.243 -17453.243 -17625.877 -17625.877 333.97167 333.97167 44172.384 44172.384 577.48505 577.48505 Loop time of 102.654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.515 hours/ns, 9.741 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.26758 | 0.26758 | 0.26758 | 0.0 | 0.26 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183.00 ave 6183 max 6183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541262.0 ave 541262 max 541262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541262 Ave neighs/atom = 135.31550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.476999224674, Press = -4.62311247001025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17453.243 -17453.243 -17625.877 -17625.877 333.97167 333.97167 44172.384 44172.384 577.48505 577.48505 16000 -17446.643 -17446.643 -17623.539 -17623.539 342.21676 342.21676 44229.502 44229.502 -1476.782 -1476.782 Loop time of 105.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.199 hours/ns, 9.513 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.78 | 104.78 | 104.78 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076201 | 0.076201 | 0.076201 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.23 Other | | 0.01942 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541260.0 ave 541260 max 541260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541260 Ave neighs/atom = 135.31500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534302654965, Press = -2.24764510462448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17446.643 -17446.643 -17623.539 -17623.539 342.21676 342.21676 44229.502 44229.502 -1476.782 -1476.782 17000 -17451.773 -17451.773 -17624.988 -17624.988 335.09642 335.09642 44187.341 44187.341 99.559706 99.559706 Loop time of 105.814 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.393 hours/ns, 9.451 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.51 | 105.51 | 105.51 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22738 | 0.22738 | 0.22738 | 0.0 | 0.21 Other | | 0.03924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164.00 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541112.0 ave 541112 max 541112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541112 Ave neighs/atom = 135.27800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63141833025, Press = 4.78617146969998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.773 -17451.773 -17624.988 -17624.988 335.09642 335.09642 44187.341 44187.341 99.559706 99.559706 18000 -17452.998 -17452.998 -17627.084 -17627.084 336.78045 336.78045 44108.267 44108.267 3147.792 3147.792 Loop time of 108.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.083 hours/ns, 9.234 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.03 | 108.03 | 108.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063455 | 0.063455 | 0.063455 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1848 | 0.1848 | 0.1848 | 0.0 | 0.17 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160.00 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541234.0 ave 541234 max 541234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541234 Ave neighs/atom = 135.30850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556806859764, Press = -3.27677436765699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17452.998 -17452.998 -17627.084 -17627.084 336.78045 336.78045 44108.267 44108.267 3147.792 3147.792 19000 -17452.819 -17452.819 -17625.422 -17625.422 333.91235 333.91235 44211.565 44211.565 -946.15165 -946.15165 Loop time of 106.538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.594 hours/ns, 9.386 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.23 | 106.23 | 106.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040389 | 0.040389 | 0.040389 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24619 | 0.24619 | 0.24619 | 0.0 | 0.23 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138.00 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541460.0 ave 541460 max 541460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541460 Ave neighs/atom = 135.36500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.546107807836, Press = -3.81659444261704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17452.819 -17452.819 -17625.422 -17625.422 333.91235 333.91235 44211.565 44211.565 -946.15165 -946.15165 20000 -17451.84 -17451.84 -17622.94 -17622.94 331.00315 331.00315 44194.106 44194.106 -48.846392 -48.846392 Loop time of 102.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.603 hours/ns, 9.711 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040471 | 0.040471 | 0.040471 | 0.0 | 0.04 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.1886 | 0.1886 | 0.1886 | 0.0 | 0.18 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144.00 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541114.0 ave 541114 max 541114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541114 Ave neighs/atom = 135.27850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.481663008115, Press = 0.891235873853792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17451.84 -17451.84 -17622.94 -17622.94 331.00315 331.00315 44194.106 44194.106 -48.846392 -48.846392 21000 -17453.278 -17453.278 -17626.126 -17626.126 334.38739 334.38739 44151.864 44151.864 1418.8579 1418.8579 Loop time of 108.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.024 hours/ns, 9.252 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.78 | 107.78 | 107.78 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075027 | 0.075027 | 0.075027 | 0.0 | 0.07 Output | 7.18e-05 | 7.18e-05 | 7.18e-05 | 0.0 | 0.00 Modify | 0.21243 | 0.21243 | 0.21243 | 0.0 | 0.20 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541154.0 ave 541154 max 541154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541154 Ave neighs/atom = 135.28850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.385955018299, Press = -0.61323101893281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17453.278 -17453.278 -17626.126 -17626.126 334.38739 334.38739 44151.864 44151.864 1418.8579 1418.8579 22000 -17448.197 -17448.197 -17620.448 -17620.448 333.23016 333.23016 44193.518 44193.518 267.60448 267.60448 Loop time of 106.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.580 hours/ns, 9.391 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.15 | 106.15 | 106.15 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080415 | 0.080415 | 0.080415 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21386 | 0.21386 | 0.21386 | 0.0 | 0.20 Other | | 0.03911 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132.00 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541192.0 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35982874331, Press = -4.66858138533521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17448.197 -17448.197 -17620.448 -17620.448 333.23016 333.23016 44193.518 44193.518 267.60448 267.60448 23000 -17455.301 -17455.301 -17625.35 -17625.35 328.9706 328.9706 44286.204 44286.204 -4078.3186 -4078.3186 Loop time of 97.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.884 ns/day, 27.147 hours/ns, 10.232 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.461 | 97.461 | 97.461 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060417 | 0.060417 | 0.060417 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18742 | 0.18742 | 0.18742 | 0.0 | 0.19 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116.00 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541182.0 ave 541182 max 541182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541182 Ave neighs/atom = 135.29550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.457029391353, Press = 0.39880722912969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17455.301 -17455.301 -17625.35 -17625.35 328.9706 328.9706 44286.204 44286.204 -4078.3186 -4078.3186 24000 -17445.653 -17445.653 -17623.732 -17623.732 344.50667 344.50667 44179.058 44179.058 647.34534 647.34534 Loop time of 97.9056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.196 hours/ns, 10.214 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.654 | 97.654 | 97.654 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060471 | 0.060471 | 0.060471 | 0.0 | 0.06 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.17203 | 0.17203 | 0.17203 | 0.0 | 0.18 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6150.00 ave 6150 max 6150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540814.0 ave 540814 max 540814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540814 Ave neighs/atom = 135.20350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520690049538, Press = 2.57022187901415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17445.653 -17445.653 -17623.732 -17623.732 344.50667 344.50667 44179.058 44179.058 647.34534 647.34534 25000 -17452.643 -17452.643 -17627.254 -17627.254 337.79593 337.79593 44155.93 44155.93 1071.7944 1071.7944 Loop time of 97.4445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.068 hours/ns, 10.262 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.176 | 97.176 | 97.176 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040339 | 0.040339 | 0.040339 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20866 | 0.20866 | 0.20866 | 0.0 | 0.21 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541286.0 ave 541286 max 541286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541286 Ave neighs/atom = 135.32150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528402470884, Press = -1.54416209428371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17452.643 -17452.643 -17627.254 -17627.254 337.79593 337.79593 44155.93 44155.93 1071.7944 1071.7944 26000 -17454.367 -17454.367 -17628.274 -17628.274 336.43468 336.43468 44207.448 44207.448 -1145.4025 -1145.4025 Loop time of 96.0033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.668 hours/ns, 10.416 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.739 | 95.739 | 95.739 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 0.04 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.20 Other | | 0.03507 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541348.0 ave 541348 max 541348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541348 Ave neighs/atom = 135.33700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.579243837214, Press = -2.41292674445266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17454.367 -17454.367 -17628.274 -17628.274 336.43468 336.43468 44207.448 44207.448 -1145.4025 -1145.4025 27000 -17450.593 -17450.593 -17627.048 -17627.048 341.36525 341.36525 44214.342 44214.342 -1223.5266 -1223.5266 Loop time of 95.4701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.519 hours/ns, 10.474 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.245 | 95.245 | 95.245 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040241 | 0.040241 | 0.040241 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.17 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541106.0 ave 541106 max 541106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541106 Ave neighs/atom = 135.27650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583706681933, Press = 0.360747143684249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17450.593 -17450.593 -17627.048 -17627.048 341.36525 341.36525 44214.342 44214.342 -1223.5266 -1223.5266 28000 -17450.174 -17450.174 -17626.004 -17626.004 340.15435 340.15435 44157.282 44157.282 1264.8202 1264.8202 Loop time of 93.217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.894 hours/ns, 10.728 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.981 | 92.981 | 92.981 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044333 | 0.044333 | 0.044333 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 0.18 Other | | 0.01955 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141.00 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541006.0 ave 541006 max 541006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541006 Ave neighs/atom = 135.25150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.577214548786, Press = 0.227088949136443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17450.174 -17450.174 -17626.004 -17626.004 340.15435 340.15435 44157.282 44157.282 1264.8202 1264.8202 29000 -17456.316 -17456.316 -17625.033 -17625.033 326.39448 326.39448 44171.332 44171.332 579.12219 579.12219 Loop time of 88.4353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.565 hours/ns, 11.308 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.168 | 88.168 | 88.168 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.20753 | 0.20753 | 0.20753 | 0.0 | 0.23 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143.00 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541430.0 ave 541430 max 541430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541430 Ave neighs/atom = 135.35750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.473484878445, Press = -4.12376212907026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17456.316 -17456.316 -17625.033 -17625.033 326.39448 326.39448 44171.332 44171.332 579.12219 579.12219 30000 -17453.284 -17453.284 -17625.694 -17625.694 333.53886 333.53886 44250.941 44250.941 -2738.2586 -2738.2586 Loop time of 88.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.513 hours/ns, 11.332 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.001 | 88.001 | 88.001 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 0.21 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6183.00 ave 6183 max 6183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541236.0 ave 541236 max 541236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541236 Ave neighs/atom = 135.30900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416425927175, Press = -0.523737211690946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17453.284 -17453.284 -17625.694 -17625.694 333.53886 333.53886 44250.941 44250.941 -2738.2586 -2738.2586 31000 -17454.101 -17454.101 -17627.303 -17627.303 335.07184 335.07184 44170.644 44170.644 471.46826 471.46826 Loop time of 89.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.772 hours/ns, 11.213 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.951 | 88.951 | 88.951 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040144 | 0.040144 | 0.040144 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.19 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541124.0 ave 541124 max 541124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541124 Ave neighs/atom = 135.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365933649878, Press = 1.21303429385766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17454.101 -17454.101 -17627.303 -17627.303 335.07184 335.07184 44170.644 44170.644 471.46826 471.46826 32000 -17450.957 -17450.957 -17622.745 -17622.745 332.33539 332.33539 44165.708 44165.708 1054.5214 1054.5214 Loop time of 87.9265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.983 ns/day, 24.424 hours/ns, 11.373 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.699 | 87.699 | 87.699 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039829 | 0.039829 | 0.039829 | 0.0 | 0.05 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.19 Other | | 0.02062 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541294.0 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.32350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407402446921, Press = -1.3376380610743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17450.957 -17450.957 -17622.745 -17622.745 332.33539 332.33539 44165.708 44165.708 1054.5214 1054.5214 33000 -17450.245 -17450.245 -17623.52 -17623.52 335.21185 335.21185 44215.274 44215.274 -977.80109 -977.80109 Loop time of 89.3071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.808 hours/ns, 11.197 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.058 | 89.058 | 89.058 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 0.21 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541394.0 ave 541394 max 541394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541394 Ave neighs/atom = 135.34850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430957209977, Press = -1.48717166525004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17450.245 -17450.245 -17623.52 -17623.52 335.21185 335.21185 44215.274 44215.274 -977.80109 -977.80109 34000 -17455.021 -17455.021 -17627.684 -17627.684 334.02938 334.02938 44200.873 44200.873 -914.83429 -914.83429 Loop time of 90.0582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.77 | 89.77 | 89.77 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22752 | 0.22752 | 0.22752 | 0.0 | 0.25 Other | | 0.02086 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541250.0 ave 541250 max 541250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541250 Ave neighs/atom = 135.31250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.497874630537, Press = 0.778779593167311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17455.021 -17455.021 -17627.684 -17627.684 334.02938 334.02938 44200.873 44200.873 -914.83429 -914.83429 35000 -17448.915 -17448.915 -17625.359 -17625.359 341.34286 341.34286 44144.852 44144.852 1813.3135 1813.3135 Loop time of 88.2551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.515 hours/ns, 11.331 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.03 | 88.03 | 88.03 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039957 | 0.039957 | 0.039957 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16609 | 0.16609 | 0.16609 | 0.0 | 0.19 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098.00 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541180.0 ave 541180 max 541180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541180 Ave neighs/atom = 135.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528792577131, Press = 0.824954769765824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17448.915 -17448.915 -17625.359 -17625.359 341.34286 341.34286 44144.852 44144.852 1813.3135 1813.3135 36000 -17457.861 -17457.861 -17626.465 -17626.465 326.17744 326.17744 44134.538 44134.538 1936.694 1936.694 Loop time of 88.0015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.445 hours/ns, 11.363 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.737 | 87.737 | 87.737 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040664 | 0.040664 | 0.040664 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20443 | 0.20443 | 0.20443 | 0.0 | 0.23 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541482.0 ave 541482 max 541482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541482 Ave neighs/atom = 135.37050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503805701321, Press = -4.47988974040941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17457.861 -17457.861 -17626.465 -17626.465 326.17744 326.17744 44134.538 44134.538 1936.694 1936.694 37000 -17453.207 -17453.207 -17624.994 -17624.994 332.335 332.335 44244.163 44244.163 -2290.6133 -2290.6133 Loop time of 88.4608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.572 hours/ns, 11.304 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.228 | 88.228 | 88.228 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043786 | 0.043786 | 0.043786 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.19 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541420.0 ave 541420 max 541420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541420 Ave neighs/atom = 135.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425996803703, Press = -0.369037916024931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17453.207 -17453.207 -17624.994 -17624.994 332.335 332.335 44244.163 44244.163 -2290.6133 -2290.6133 38000 -17453.583 -17453.583 -17627.068 -17627.068 335.61871 335.61871 44170.099 44170.099 500.50188 500.50188 Loop time of 87.1589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.933 | 86.933 | 86.933 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040131 | 0.040131 | 0.040131 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.19 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109.00 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541004.0 ave 541004 max 541004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541004 Ave neighs/atom = 135.25100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455791440069, Press = 1.06189496126122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17453.583 -17453.583 -17627.068 -17627.068 335.61871 335.61871 44170.099 44170.099 500.50188 500.50188 39000 -17453.612 -17453.612 -17625.876 -17625.876 333.25613 333.25613 44151.988 44151.988 1390.4355 1390.4355 Loop time of 88.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.569 hours/ns, 11.306 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.218 | 88.218 | 88.218 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042629 | 0.042629 | 0.042629 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.19 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541194.0 ave 541194 max 541194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541194 Ave neighs/atom = 135.29850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441582833506, Press = -0.757359239522888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17453.612 -17453.612 -17625.876 -17625.876 333.25613 333.25613 44151.988 44151.988 1390.4355 1390.4355 40000 -17452.533 -17452.533 -17625.406 -17625.406 334.43457 334.43457 44221.885 44221.885 -1463.6517 -1463.6517 Loop time of 84.095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.360 hours/ns, 11.891 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.85 | 83.85 | 83.85 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06046 | 0.06046 | 0.06046 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16586 | 0.16586 | 0.16586 | 0.0 | 0.20 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541332.0 ave 541332 max 541332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541332 Ave neighs/atom = 135.33300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.497671700684, Press = -1.13037566488048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17452.533 -17452.533 -17625.406 -17625.406 334.43457 334.43457 44221.885 44221.885 -1463.6517 -1463.6517 41000 -17449.317 -17449.317 -17624.189 -17624.189 338.30288 338.30288 44205.819 44205.819 -661.32907 -661.32907 Loop time of 82.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.801 hours/ns, 12.183 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.857 | 81.857 | 81.857 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.20 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6212.00 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541014.0 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.25350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508300012033, Press = 1.11853545114548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17449.317 -17449.317 -17624.189 -17624.189 338.30288 338.30288 44205.819 44205.819 -661.32907 -661.32907 42000 -17454.042 -17454.042 -17627.629 -17627.629 335.81546 335.81546 44108.043 44108.043 3094.0832 3094.0832 Loop time of 81.8669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.741 hours/ns, 12.215 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.642 | 81.642 | 81.642 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.20 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541180.0 ave 541180 max 541180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541180 Ave neighs/atom = 135.29500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.492848467907, Press = 0.308545432189662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17454.042 -17454.042 -17627.629 -17627.629 335.81546 335.81546 44108.043 44108.043 3094.0832 3094.0832 43000 -17452.221 -17452.221 -17626.538 -17626.538 337.22966 337.22966 44198.227 44198.227 -550.81036 -550.81036 Loop time of 82.1456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.818 hours/ns, 12.174 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.92 | 81.92 | 81.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.20 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6260.00 ave 6260 max 6260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541466.0 ave 541466 max 541466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541466 Ave neighs/atom = 135.36650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454339592387, Press = -2.45397706080961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17452.221 -17452.221 -17626.538 -17626.538 337.22966 337.22966 44198.227 44198.227 -550.81036 -550.81036 44000 -17455.066 -17455.066 -17627.812 -17627.812 334.18913 334.18913 44212.631 44212.631 -1257.4386 -1257.4386 Loop time of 82.4425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.901 hours/ns, 12.130 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.215 | 82.215 | 82.215 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041823 | 0.041823 | 0.041823 | 0.0 | 0.05 Output | 7.29e-05 | 7.29e-05 | 7.29e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.20 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105.00 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541178.0 ave 541178 max 541178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541178 Ave neighs/atom = 135.29450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386293807715, Press = 0.139515915247072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17455.066 -17455.066 -17627.812 -17627.812 334.18913 334.18913 44212.631 44212.631 -1257.4386 -1257.4386 45000 -17456.117 -17456.117 -17626.476 -17626.476 329.57125 329.57125 44171.074 44171.074 463.09489 463.09489 Loop time of 82.16 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.822 hours/ns, 12.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.931 | 81.931 | 81.931 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.20 Other | | 0.02277 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6119.00 ave 6119 max 6119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541100.0 ave 541100 max 541100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541100 Ave neighs/atom = 135.27500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374391708549, Press = 0.618347765278081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17456.117 -17456.117 -17626.476 -17626.476 329.57125 329.57125 44171.074 44171.074 463.09489 463.09489 46000 -17453.087 -17453.087 -17625.942 -17625.942 334.39969 334.39969 44161.15 44161.15 1065.4755 1065.4755 Loop time of 81.7722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.715 hours/ns, 12.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.545 | 81.545 | 81.545 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 0.05 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.16857 | 0.16857 | 0.16857 | 0.0 | 0.21 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6208.00 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541186.0 ave 541186 max 541186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541186 Ave neighs/atom = 135.29650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36495569591, Press = -0.546323962766503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17453.087 -17453.087 -17625.942 -17625.942 334.39969 334.39969 44161.15 44161.15 1065.4755 1065.4755 47000 -17449.887 -17449.887 -17622.928 -17622.928 334.75868 334.75868 44228.092 44228.092 -1484.5023 -1484.5023 Loop time of 81.9201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.756 hours/ns, 12.207 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.693 | 81.693 | 81.693 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040283 | 0.040283 | 0.040283 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.20 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178.00 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541154.0 ave 541154 max 541154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541154 Ave neighs/atom = 135.28850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353289192416, Press = -1.37341051086994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17449.887 -17449.887 -17622.928 -17622.928 334.75868 334.75868 44228.092 44228.092 -1484.5023 -1484.5023 48000 -17451.906 -17451.906 -17624.343 -17624.343 333.58968 333.58968 44236.902 44236.902 -1947.9529 -1947.9529 Loop time of 82.1328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.815 hours/ns, 12.175 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.907 | 81.907 | 81.907 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.20 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115.00 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541074.0 ave 541074 max 541074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541074 Ave neighs/atom = 135.26850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359104307222, Press = 1.69099632000604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17451.906 -17451.906 -17624.343 -17624.343 333.58968 333.58968 44236.902 44236.902 -1947.9529 -1947.9529 49000 -17454.615 -17454.615 -17625.64 -17625.64 330.85933 330.85933 44155.059 44155.059 1248.3527 1248.3527 Loop time of 82.1458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.818 hours/ns, 12.173 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.92 | 81.92 | 81.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04 | 0.04 | 0.04 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.20 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118.00 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541084.0 ave 541084 max 541084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541084 Ave neighs/atom = 135.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391929690447, Press = 0.377426045011079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.615 -17454.615 -17625.64 -17625.64 330.85933 330.85933 44155.059 44155.059 1248.3527 1248.3527 50000 -17446.896 -17446.896 -17622.868 -17622.868 340.43111 340.43111 44194.751 44194.751 -93.133911 -93.133911 Loop time of 82.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.875 hours/ns, 12.143 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.125 | 82.125 | 82.125 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.20 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541346.0 ave 541346 max 541346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541346 Ave neighs/atom = 135.33650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.419742183855, Press = -0.402435026681684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17446.896 -17446.896 -17622.868 -17622.868 340.43111 340.43111 44194.751 44194.751 -93.133911 -93.133911 51000 -17453.794 -17453.794 -17625.172 -17625.172 331.54045 331.54045 44200.198 44200.198 -501.61258 -501.61258 Loop time of 81.9787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.772 hours/ns, 12.198 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.753 | 81.753 | 81.753 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040037 | 0.040037 | 0.040037 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16625 | 0.16625 | 0.16625 | 0.0 | 0.20 Other | | 0.01908 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162.00 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541218.0 ave 541218 max 541218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541218 Ave neighs/atom = 135.30450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.425271537808, Press = 0.0815476530689956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17453.794 -17453.794 -17625.172 -17625.172 331.54045 331.54045 44200.198 44200.198 -501.61258 -501.61258 52000 -17460.474 -17460.474 -17630.904 -17630.904 329.70785 329.70785 44168.185 44168.185 161.85484 161.85484 Loop time of 82.0084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.780 hours/ns, 12.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.782 | 81.782 | 81.782 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16607 | 0.16607 | 0.16607 | 0.0 | 0.20 Other | | 0.02105 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541122.0 ave 541122 max 541122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541122 Ave neighs/atom = 135.28050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.401391017348, Press = 0.466546751509284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17460.474 -17460.474 -17630.904 -17630.904 329.70785 329.70785 44168.185 44168.185 161.85484 161.85484 53000 -17450.441 -17450.441 -17626.082 -17626.082 339.78913 339.78913 44149.207 44149.207 1543.735 1543.735 Loop time of 81.778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.716 hours/ns, 12.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.555 | 81.555 | 81.555 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039352 | 0.039352 | 0.039352 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16484 | 0.16484 | 0.16484 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541190.0 ave 541190 max 541190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541190 Ave neighs/atom = 135.29750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364058327803, Press = -0.678659423720064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17450.441 -17450.441 -17626.082 -17626.082 339.78913 339.78913 44149.207 44149.207 1543.735 1543.735 54000 -17454.799 -17454.799 -17626.751 -17626.751 332.65313 332.65313 44225.935 44225.935 -1818.3923 -1818.3923 Loop time of 81.966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.768 hours/ns, 12.200 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.74 | 81.74 | 81.74 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040265 | 0.040265 | 0.040265 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.20 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6213.00 ave 6213 max 6213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541338.0 ave 541338 max 541338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541338 Ave neighs/atom = 135.33450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.3145607762, Press = -1.13366259790208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17454.799 -17454.799 -17626.751 -17626.751 332.65313 332.65313 44225.935 44225.935 -1818.3923 -1818.3923 55000 -17449.863 -17449.863 -17621.911 -17621.911 332.8373 332.8373 44216.262 44216.262 -905.62972 -905.62972 Loop time of 81.5589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.334 | 81.334 | 81.334 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04002 | 0.04002 | 0.04002 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.20 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541028.0 ave 541028 max 541028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541028 Ave neighs/atom = 135.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.320699232315, Press = 0.943826925245101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17449.863 -17449.863 -17621.911 -17621.911 332.8373 332.8373 44216.262 44216.262 -905.62972 -905.62972 56000 -17452.647 -17452.647 -17622.57 -17622.57 328.72732 328.72732 44160.412 44160.412 1273.0564 1273.0564 Loop time of 81.787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.719 hours/ns, 12.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.562 | 81.562 | 81.562 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040736 | 0.040736 | 0.040736 | 0.0 | 0.05 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.16535 | 0.16535 | 0.16535 | 0.0 | 0.20 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541110.0 ave 541110 max 541110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541110 Ave neighs/atom = 135.27750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44186.6387444123 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0