# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.322974419593815*${_u_distance} variable latticeconst_converted equal 4.322974419593815*1 lattice bcc ${latticeconst_converted} lattice bcc 4.32297441959382 Lattice spacing in x,y,z = 4.32297 4.32297 4.32297 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.2297 43.2297 43.2297) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000357151 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 pair_coeff * * Na #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 80788.2121103464 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*${_u_distance}) variable V0_metal equal 80788.2121103464/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 80788.2121103464*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 80788.2121103464 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.22 ghost atom cutoff = 20.22 binsize = 10.11, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.22 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2142.4435 -2142.4435 -2218.1908 -2218.1908 293.15 293.15 80788.212 80788.212 1001.4733 1001.4733 1000 -2057.7249 -2057.7249 -2133.2762 -2133.2762 292.39154 292.39154 84020.169 84020.169 162.55363 162.55363 Loop time of 69.0761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.188 hours/ns, 14.477 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 | 68.139 | 68.139 | 68.139 | 0.0 | 98.64 Neigh | 0.6278 | 0.6278 | 0.6278 | 0.0 | 0.91 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.15 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.21 Other | | 0.05713 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67197e+06 ave 1.67197e+06 max 1.67197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671968 Ave neighs/atom = 835.984 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2057.7249 -2057.7249 -2133.2762 -2133.2762 292.39154 292.39154 84020.169 84020.169 162.55363 162.55363 2000 -2061.9497 -2061.9497 -2138.9413 -2138.9413 297.96561 297.96561 84121.455 84121.455 7.6493194 7.6493194 Loop time of 83.288 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.136 hours/ns, 12.007 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.1 | 82.1 | 82.1 | 0.0 | 98.57 Neigh | 0.90441 | 0.90441 | 0.90441 | 0.0 | 1.09 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14804 | 0.14804 | 0.14804 | 0.0 | 0.18 Other | | 0.02103 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67718e+06 ave 1.67718e+06 max 1.67718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677182 Ave neighs/atom = 838.591 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2061.9497 -2061.9497 -2138.9413 -2138.9413 297.96561 297.96561 84121.455 84121.455 7.6493194 7.6493194 3000 -2063.6628 -2063.6628 -2138.2995 -2138.2995 288.85174 288.85174 84133.68 84133.68 -27.818287 -27.818287 Loop time of 78.087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.691 hours/ns, 12.806 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.699 | 76.699 | 76.699 | 0.0 | 98.22 Neigh | 0.98435 | 0.98435 | 0.98435 | 0.0 | 1.26 Comm | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.21 Output | 0.008327 | 0.008327 | 0.008327 | 0.0 | 0.01 Modify | 0.20376 | 0.20376 | 0.20376 | 0.0 | 0.26 Other | | 0.02516 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12765 ave 12765 max 12765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67349e+06 ave 1.67349e+06 max 1.67349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673486 Ave neighs/atom = 836.743 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2063.6628 -2063.6628 -2138.2995 -2138.2995 288.85174 288.85174 84133.68 84133.68 -27.818287 -27.818287 4000 -2061.9308 -2061.9308 -2139.4602 -2139.4602 300.04671 300.04671 84273.068 84273.068 -97.999961 -97.999961 Loop time of 80.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.363 hours/ns, 12.421 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.143 | 79.143 | 79.143 | 0.0 | 98.31 Neigh | 0.98824 | 0.98824 | 0.98824 | 0.0 | 1.23 Comm | 0.17274 | 0.17274 | 0.17274 | 0.0 | 0.21 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.20 Other | | 0.0395 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12717 ave 12717 max 12717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67288e+06 ave 1.67288e+06 max 1.67288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672884 Ave neighs/atom = 836.442 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2061.9308 -2061.9308 -2139.4602 -2139.4602 300.04671 300.04671 84273.068 84273.068 -97.999961 -97.999961 5000 -2063.6169 -2063.6169 -2138.5353 -2138.5353 289.94195 289.94195 84326.501 84326.501 -146.05335 -146.05335 Loop time of 78.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.698 hours/ns, 12.802 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.717 | 76.717 | 76.717 | 0.0 | 98.21 Neigh | 1.0483 | 1.0483 | 1.0483 | 0.0 | 1.34 Comm | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.17 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.19568 | 0.19568 | 0.19568 | 0.0 | 0.25 Other | | 0.02112 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12705 ave 12705 max 12705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66748e+06 ave 1.66748e+06 max 1.66748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667476 Ave neighs/atom = 833.738 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.367387852335, Press = -140.541785072367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2063.6169 -2063.6169 -2138.5353 -2138.5353 289.94195 289.94195 84326.501 84326.501 -146.05335 -146.05335 6000 -2062.6618 -2062.6618 -2136.15 -2136.15 284.4069 284.4069 84427.433 84427.433 -198.56726 -198.56726 Loop time of 79.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.851 | 77.851 | 77.851 | 0.0 | 98.31 Neigh | 1.039 | 1.039 | 1.039 | 0.0 | 1.31 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.19 Other | | 0.02074 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12713 ave 12713 max 12713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66441e+06 ave 1.66441e+06 max 1.66441e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664412 Ave neighs/atom = 832.206 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.387259396593, Press = -21.9692893303743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2062.6618 -2062.6618 -2136.15 -2136.15 284.4069 284.4069 84427.433 84427.433 -198.56726 -198.56726 7000 -2066.1034 -2066.1034 -2141.7491 -2141.7491 292.75652 292.75652 83899.075 83899.075 66.731266 66.731266 Loop time of 77.3634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.490 hours/ns, 12.926 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.053 | 76.053 | 76.053 | 0.0 | 98.31 Neigh | 1.0045 | 1.0045 | 1.0045 | 0.0 | 1.30 Comm | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15163 | 0.15163 | 0.15163 | 0.0 | 0.20 Other | | 0.03687 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67438e+06 ave 1.67438e+06 max 1.67438e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674382 Ave neighs/atom = 837.191 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.422211415371, Press = -18.379546685209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2066.1034 -2066.1034 -2141.7491 -2141.7491 292.75652 292.75652 83899.075 83899.075 66.731266 66.731266 8000 -2062.6342 -2062.6342 -2139.0518 -2139.0518 295.74387 295.74387 83915.882 83915.882 130.1712 130.1712 Loop time of 80.4962 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.360 hours/ns, 12.423 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.15 | 79.15 | 79.15 | 0.0 | 98.33 Neigh | 1.0065 | 1.0065 | 1.0065 | 0.0 | 1.25 Comm | 0.14071 | 0.14071 | 0.14071 | 0.0 | 0.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.22 Other | | 0.02106 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67122e+06 ave 1.67122e+06 max 1.67122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671222 Ave neighs/atom = 835.611 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794463573489, Press = -5.64143806923303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2062.6342 -2062.6342 -2139.0518 -2139.0518 295.74387 295.74387 83915.882 83915.882 130.1712 130.1712 9000 -2063.6315 -2063.6315 -2136.2461 -2136.2461 281.02579 281.02579 83908.881 83908.881 139.5094 139.5094 Loop time of 82.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.002 hours/ns, 12.076 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.561 | 81.561 | 81.561 | 0.0 | 98.50 Neigh | 0.92556 | 0.92556 | 0.92556 | 0.0 | 1.12 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.20 Other | | 0.03412 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12807 ave 12807 max 12807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67814e+06 ave 1.67814e+06 max 1.67814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678144 Ave neighs/atom = 839.072 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777966668135, Press = 0.549514755551616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2063.6315 -2063.6315 -2136.2461 -2136.2461 281.02579 281.02579 83908.881 83908.881 139.5094 139.5094 10000 -2058.1925 -2058.1925 -2136.0317 -2136.0317 301.24586 301.24586 84157.191 84157.191 33.541861 33.541861 Loop time of 79.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.088 ns/day, 22.052 hours/ns, 12.596 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.17 | 78.17 | 78.17 | 0.0 | 98.46 Neigh | 0.88489 | 0.88489 | 0.88489 | 0.0 | 1.11 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 0.17 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.17165 | 0.17165 | 0.17165 | 0.0 | 0.22 Other | | 0.02638 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6781e+06 ave 1.6781e+06 max 1.6781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678096 Ave neighs/atom = 839.048 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057179456861, Press = 3.10328630402293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2058.1925 -2058.1925 -2136.0317 -2136.0317 301.24586 301.24586 84157.191 84157.191 33.541861 33.541861 11000 -2062.1055 -2062.1055 -2138.0962 -2138.0962 294.09177 294.09177 84153.591 84153.591 -26.453237 -26.453237 Loop time of 81.4055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.613 hours/ns, 12.284 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.951 | 79.951 | 79.951 | 0.0 | 98.21 Neigh | 1.1348 | 1.1348 | 1.1348 | 0.0 | 1.39 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.19 Other | | 0.02319 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6793e+06 ave 1.6793e+06 max 1.6793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679300 Ave neighs/atom = 839.65 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470547723205, Press = 2.48616888559092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2062.1055 -2062.1055 -2138.0962 -2138.0962 294.09177 294.09177 84153.591 84153.591 -26.453237 -26.453237 12000 -2059.779 -2059.779 -2135.748 -2135.748 294.00789 294.00789 84368.969 84368.969 -113.23483 -113.23483 Loop time of 81.8696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.742 hours/ns, 12.215 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.535 | 80.535 | 80.535 | 0.0 | 98.37 Neigh | 0.95901 | 0.95901 | 0.95901 | 0.0 | 1.17 Comm | 0.16051 | 0.16051 | 0.16051 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.19375 | 0.19375 | 0.19375 | 0.0 | 0.24 Other | | 0.02091 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66715e+06 ave 1.66715e+06 max 1.66715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667148 Ave neighs/atom = 833.574 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526308362648, Press = 0.815869441506411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2059.779 -2059.779 -2135.748 -2135.748 294.00789 294.00789 84368.969 84368.969 -113.23483 -113.23483 13000 -2066.3714 -2066.3714 -2140.6404 -2140.6404 287.42888 287.42888 84020.07 84020.07 -8.008361 -8.008361 Loop time of 92.0208 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.561 hours/ns, 10.867 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.405 | 90.405 | 90.405 | 0.0 | 98.24 Neigh | 1.169 | 1.169 | 1.169 | 0.0 | 1.27 Comm | 0.18451 | 0.18451 | 0.18451 | 0.0 | 0.20 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 0.26 Other | | 0.02184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67722e+06 ave 1.67722e+06 max 1.67722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1677220 Ave neighs/atom = 838.61 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.294721839924, Press = -0.342385235780303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2066.3714 -2066.3714 -2140.6404 -2140.6404 287.42888 287.42888 84020.07 84020.07 -8.008361 -8.008361 14000 -2060.7713 -2060.7713 -2139.4039 -2139.4039 304.31631 304.31631 84035.614 84035.614 69.712827 69.712827 Loop time of 89.0113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.971 ns/day, 24.725 hours/ns, 11.235 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.663 | 87.663 | 87.663 | 0.0 | 98.49 Neigh | 0.993 | 0.993 | 0.993 | 0.0 | 1.12 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 0.19 Other | | 0.03888 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67483e+06 ave 1.67483e+06 max 1.67483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674832 Ave neighs/atom = 837.416 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195411838555, Press = -0.897353723874427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2060.7713 -2060.7713 -2139.4039 -2139.4039 304.31631 304.31631 84035.614 84035.614 69.712827 69.712827 15000 -2063.1182 -2063.1182 -2137.2386 -2137.2386 286.85346 286.85346 83714.473 83714.473 263.73239 263.73239 Loop time of 82.9871 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.052 hours/ns, 12.050 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.653 | 81.653 | 81.653 | 0.0 | 98.39 Neigh | 1.008 | 1.008 | 1.008 | 0.0 | 1.21 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.15 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16939 | 0.16939 | 0.16939 | 0.0 | 0.20 Other | | 0.03377 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12811 ave 12811 max 12811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67925e+06 ave 1.67925e+06 max 1.67925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679248 Ave neighs/atom = 839.624 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.169594154456, Press = -0.66027045307491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2063.1182 -2063.1182 -2137.2386 -2137.2386 286.85346 286.85346 83714.473 83714.473 263.73239 263.73239 16000 -2062.1919 -2062.1919 -2137.4319 -2137.4319 291.18677 291.18677 83633.838 83633.838 327.90285 327.90285 Loop time of 82.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.954 hours/ns, 12.102 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.157 | 81.157 | 81.157 | 0.0 | 98.21 Neigh | 1.0876 | 1.0876 | 1.0876 | 0.0 | 1.32 Comm | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23295 | 0.23295 | 0.23295 | 0.0 | 0.28 Other | | 0.03397 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12795 ave 12795 max 12795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68294e+06 ave 1.68294e+06 max 1.68294e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682942 Ave neighs/atom = 841.471 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281047381193, Press = -0.44630289131991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2062.1919 -2062.1919 -2137.4319 -2137.4319 291.18677 291.18677 83633.838 83633.838 327.90285 327.90285 17000 -2059.6932 -2059.6932 -2135.1426 -2135.1426 291.99704 291.99704 83964.419 83964.419 152.01502 152.01502 Loop time of 89.6476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.902 hours/ns, 11.155 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.267 | 88.267 | 88.267 | 0.0 | 98.46 Neigh | 0.99466 | 0.99466 | 0.99466 | 0.0 | 1.11 Comm | 0.17785 | 0.17785 | 0.17785 | 0.0 | 0.20 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17623 | 0.17623 | 0.17623 | 0.0 | 0.20 Other | | 0.03182 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6801e+06 ave 1.6801e+06 max 1.6801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680096 Ave neighs/atom = 840.048 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142722641298, Press = 1.20250076866668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2059.6932 -2059.6932 -2135.1426 -2135.1426 291.99704 291.99704 83964.419 83964.419 152.01502 152.01502 18000 -2060.5019 -2060.5019 -2136.5173 -2136.5173 294.18731 294.18731 84201.187 84201.187 -27.967185 -27.967185 Loop time of 77.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.573 hours/ns, 12.876 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.277 | 76.277 | 76.277 | 0.0 | 98.21 Neigh | 1.1194 | 1.1194 | 1.1194 | 0.0 | 1.44 Comm | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.16 Other | | 0.02105 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12761 ave 12761 max 12761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67444e+06 ave 1.67444e+06 max 1.67444e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1674444 Ave neighs/atom = 837.222 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.264626456195, Press = 0.946824597137956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2060.5019 -2060.5019 -2136.5173 -2136.5173 294.18731 294.18731 84201.187 84201.187 -27.967185 -27.967185 19000 -2060.7195 -2060.7195 -2136.7756 -2136.7756 294.34533 294.34533 84317.73 84317.73 -114.11279 -114.11279 Loop time of 77.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.635 hours/ns, 12.839 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.808 | 76.808 | 76.808 | 0.0 | 98.62 Neigh | 0.77038 | 0.77038 | 0.77038 | 0.0 | 0.99 Comm | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.17 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.20 Other | | 0.02063 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12775 ave 12775 max 12775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66847e+06 ave 1.66847e+06 max 1.66847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668470 Ave neighs/atom = 834.235 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150136994428, Press = 0.222117653819833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2060.7195 -2060.7195 -2136.7756 -2136.7756 294.34533 294.34533 84317.73 84317.73 -114.11279 -114.11279 20000 -2063.0423 -2063.0423 -2136.5014 -2136.5014 284.29433 284.29433 84340.341 84340.341 -149.08572 -149.08572 Loop time of 70.6397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.622 hours/ns, 14.156 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.425 | 69.425 | 69.425 | 0.0 | 98.28 Neigh | 0.9186 | 0.9186 | 0.9186 | 0.0 | 1.30 Comm | 0.13577 | 0.13577 | 0.13577 | 0.0 | 0.19 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.20 Other | | 0.02101 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12761 ave 12761 max 12761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67007e+06 ave 1.67007e+06 max 1.67007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670074 Ave neighs/atom = 835.037 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30518600413, Press = -0.573425183597998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2063.0423 -2063.0423 -2136.5014 -2136.5014 284.29433 284.29433 84340.341 84340.341 -149.08572 -149.08572 21000 -2062.8215 -2062.8215 -2139.1927 -2139.1927 295.56463 295.56463 84181.5 84181.5 -65.770411 -65.770411 Loop time of 71.9913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.998 hours/ns, 13.891 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.008 | 71.008 | 71.008 | 0.0 | 98.63 Neigh | 0.69401 | 0.69401 | 0.69401 | 0.0 | 0.96 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 0.22 Other | | 0.02096 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12759 ave 12759 max 12759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66709e+06 ave 1.66709e+06 max 1.66709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667094 Ave neighs/atom = 833.547 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29475863121, Press = -1.47201840536831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2062.8215 -2062.8215 -2139.1927 -2139.1927 295.56463 295.56463 84181.5 84181.5 -65.770411 -65.770411 22000 -2063.1786 -2063.1786 -2136.0099 -2136.0099 281.86469 281.86469 84052.937 84052.937 41.677893 41.677893 Loop time of 70.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.718 hours/ns, 14.088 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.638 | 69.638 | 69.638 | 0.0 | 98.10 Neigh | 1.0317 | 1.0317 | 1.0317 | 0.0 | 1.45 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.13751 | 0.13751 | 0.13751 | 0.0 | 0.19 Other | | 0.02119 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67338e+06 ave 1.67338e+06 max 1.67338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1673382 Ave neighs/atom = 836.691 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.321442887419, Press = -2.05140566956263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2063.1786 -2063.1786 -2136.0099 -2136.0099 281.86469 281.86469 84052.937 84052.937 41.677893 41.677893 23000 -2061.5699 -2061.5699 -2140.2668 -2140.2668 304.56534 304.56534 83757.545 83757.545 239.74168 239.74168 Loop time of 67.9204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.867 hours/ns, 14.723 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.74 | 66.74 | 66.74 | 0.0 | 98.26 Neigh | 0.91232 | 0.91232 | 0.91232 | 0.0 | 1.34 Comm | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.18 Other | | 0.02078 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68173e+06 ave 1.68173e+06 max 1.68173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1681730 Ave neighs/atom = 840.865 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347423407663, Press = -0.960124887312036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2061.5699 -2061.5699 -2140.2668 -2140.2668 304.56534 304.56534 83757.545 83757.545 239.74168 239.74168 24000 -2060.3866 -2060.3866 -2137.7332 -2137.7332 299.33918 299.33918 83988.122 83988.122 113.88831 113.88831 Loop time of 69.6272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.341 hours/ns, 14.362 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.54 | 68.54 | 68.54 | 0.0 | 98.44 Neigh | 0.78361 | 0.78361 | 0.78361 | 0.0 | 1.13 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.22 Other | | 0.02102 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12799 ave 12799 max 12799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67564e+06 ave 1.67564e+06 max 1.67564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1675644 Ave neighs/atom = 837.822 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.371183560165, Press = -0.0750618906078034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2060.3866 -2060.3866 -2137.7332 -2137.7332 299.33918 299.33918 83988.122 83988.122 113.88831 113.88831 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 Loop time of 69.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.178 hours/ns, 14.484 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.894 | 67.894 | 67.894 | 0.0 | 98.34 Neigh | 0.86091 | 0.86091 | 0.86091 | 0.0 | 1.25 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 0.18 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14322 | 0.14322 | 0.14322 | 0.0 | 0.21 Other | | 0.02068 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12773 ave 12773 max 12773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67689e+06 ave 1.67689e+06 max 1.67689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676890 Ave neighs/atom = 838.445 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.398324315231, Press = 0.154027624550805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2063.3078 -2063.3078 -2138.7446 -2138.7446 291.94795 291.94795 83996.053 83996.053 64.724945 64.724945 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 Loop time of 64.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.340 ns/day, 17.910 hours/ns, 15.509 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.459 | 63.459 | 63.459 | 0.0 | 98.42 Neigh | 0.76285 | 0.76285 | 0.76285 | 0.0 | 1.18 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.17 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.19 Other | | 0.0207 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67603e+06 ave 1.67603e+06 max 1.67603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1676030 Ave neighs/atom = 838.015 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391634670289, Press = 0.306088689654274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2064.0781 -2064.0781 -2138.1073 -2138.1073 286.5006 286.5006 84308.503 84308.503 -153.05486 -153.05486 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 Loop time of 63.8629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.659 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.81 | 62.81 | 62.81 | 0.0 | 98.35 Neigh | 0.78149 | 0.78149 | 0.78149 | 0.0 | 1.22 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13947 | 0.13947 | 0.13947 | 0.0 | 0.22 Other | | 0.02087 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12771 ave 12771 max 12771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66019e+06 ave 1.66019e+06 max 1.66019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1660190 Ave neighs/atom = 830.095 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.385226075388, Press = 0.00392361914607406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2057.4458 -2057.4458 -2133.0685 -2133.0685 292.66757 292.66757 84848.523 84848.523 -383.66967 -383.66967 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 Loop time of 61.7117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.400 ns/day, 17.142 hours/ns, 16.204 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.565 | 60.565 | 60.565 | 0.0 | 98.14 Neigh | 0.89002 | 0.89002 | 0.89002 | 0.0 | 1.44 Comm | 0.11128 | 0.11128 | 0.11128 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.20 Other | | 0.02078 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66193e+06 ave 1.66193e+06 max 1.66193e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1661926 Ave neighs/atom = 830.963 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413266496383, Press = -0.0647251198568382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2058.1794 -2058.1794 -2136.6735 -2136.6735 303.78022 303.78022 84562.26 84562.26 -230.09915 -230.09915 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 Loop time of 62.9128 on 1 procs for 1000 steps with 2000 atoms Performance: 1.373 ns/day, 17.476 hours/ns, 15.895 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.792 | 61.792 | 61.792 | 0.0 | 98.22 Neigh | 0.8256 | 0.8256 | 0.8256 | 0.0 | 1.31 Comm | 0.13614 | 0.13614 | 0.13614 | 0.0 | 0.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.1379 | 0.1379 | 0.1379 | 0.0 | 0.22 Other | | 0.02091 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12747 ave 12747 max 12747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66919e+06 ave 1.66919e+06 max 1.66919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669190 Ave neighs/atom = 834.595 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.404483070763, Press = -0.405876759964907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2062.8396 -2062.8396 -2138.9326 -2138.9326 294.48796 294.48796 84231.901 84231.901 -78.013428 -78.013428 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 Loop time of 64.1235 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.812 hours/ns, 15.595 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.044 | 63.044 | 63.044 | 0.0 | 98.32 Neigh | 0.79254 | 0.79254 | 0.79254 | 0.0 | 1.24 Comm | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.19 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.22 Other | | 0.02294 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12729 ave 12729 max 12729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66647e+06 ave 1.66647e+06 max 1.66647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666466 Ave neighs/atom = 833.233 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.352414402124, Press = -0.752342356989506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2064.4477 -2064.4477 -2137.9005 -2137.9005 284.27008 284.27008 84143.623 84143.623 -35.001609 -35.001609 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 Loop time of 63.3036 on 1 procs for 1000 steps with 2000 atoms Performance: 1.365 ns/day, 17.584 hours/ns, 15.797 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.274 | 62.274 | 62.274 | 0.0 | 98.37 Neigh | 0.77086 | 0.77086 | 0.77086 | 0.0 | 1.22 Comm | 0.11083 | 0.11083 | 0.11083 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.20 Other | | 0.02129 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12781 ave 12781 max 12781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67132e+06 ave 1.67132e+06 max 1.67132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671316 Ave neighs/atom = 835.658 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320472280663, Press = -0.524815196853173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2061.7719 -2061.7719 -2136.7855 -2136.7855 290.31012 290.31012 83930.874 83930.874 148.00349 148.00349 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 Loop time of 65.7465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.749 | 64.749 | 64.749 | 0.0 | 98.48 Neigh | 0.71848 | 0.71848 | 0.71848 | 0.0 | 1.09 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.18 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.13845 | 0.13845 | 0.13845 | 0.0 | 0.21 Other | | 0.02049 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12787 ave 12787 max 12787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68251e+06 ave 1.68251e+06 max 1.68251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682506 Ave neighs/atom = 841.253 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.348567377551, Press = -0.209871504904703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2059.2534 -2059.2534 -2136.757 -2136.757 299.94689 299.94689 83640.549 83640.549 368.12257 368.12257 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 Loop time of 63.0787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.522 hours/ns, 15.853 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.091 | 62.091 | 62.091 | 0.0 | 98.43 Neigh | 0.73184 | 0.73184 | 0.73184 | 0.0 | 1.16 Comm | 0.1106 | 0.1106 | 0.1106 | 0.0 | 0.18 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.20 Other | | 0.02071 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12791 ave 12791 max 12791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67884e+06 ave 1.67884e+06 max 1.67884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678838 Ave neighs/atom = 839.419 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.340966875984, Press = 0.542005144120505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2060.9767 -2060.9767 -2136.7957 -2136.7957 293.42722 293.42722 83896.292 83896.292 169.79681 169.79681 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 Loop time of 62.9338 on 1 procs for 1000 steps with 2000 atoms Performance: 1.373 ns/day, 17.482 hours/ns, 15.890 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.882 | 61.882 | 61.882 | 0.0 | 98.33 Neigh | 0.78052 | 0.78052 | 0.78052 | 0.0 | 1.24 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13901 | 0.13901 | 0.13901 | 0.0 | 0.22 Other | | 0.02128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12763 ave 12763 max 12763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67259e+06 ave 1.67259e+06 max 1.67259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672592 Ave neighs/atom = 836.296 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.314850211121, Press = 0.683010364097877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2059.9888 -2059.9888 -2136.5165 -2136.5165 296.17008 296.17008 84258.442 84258.442 -54.331923 -54.331923 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 Loop time of 62.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.355 hours/ns, 16.006 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.381 | 61.381 | 61.381 | 0.0 | 98.25 Neigh | 0.83556 | 0.83556 | 0.83556 | 0.0 | 1.34 Comm | 0.1095 | 0.1095 | 0.1095 | 0.0 | 0.18 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.21 Other | | 0.02079 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12723 ave 12723 max 12723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67125e+06 ave 1.67125e+06 max 1.67125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671252 Ave neighs/atom = 835.626 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366279600536, Press = 0.248246453192183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2062.6744 -2062.6744 -2138.4108 -2138.4108 293.10754 293.10754 84192.635 84192.635 -53.281585 -53.281585 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 Loop time of 62.9435 on 1 procs for 1000 steps with 2000 atoms Performance: 1.373 ns/day, 17.484 hours/ns, 15.887 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.987 | 61.987 | 61.987 | 0.0 | 98.48 Neigh | 0.68713 | 0.68713 | 0.68713 | 0.0 | 1.09 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.17 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.20 Other | | 0.03385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12769 ave 12769 max 12769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.6713e+06 ave 1.6713e+06 max 1.6713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671304 Ave neighs/atom = 835.652 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.38294262772, Press = -0.0552139170715672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2061.3366 -2061.3366 -2136.8784 -2136.8784 292.35444 292.35444 84161.571 84161.571 -3.1562331 -3.1562331 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 Loop time of 62.1715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.390 ns/day, 17.270 hours/ns, 16.085 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.143 | 61.143 | 61.143 | 0.0 | 98.35 Neigh | 0.76908 | 0.76908 | 0.76908 | 0.0 | 1.24 Comm | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12897 | 0.12897 | 0.12897 | 0.0 | 0.21 Other | | 0.02107 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12755 ave 12755 max 12755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67192e+06 ave 1.67192e+06 max 1.67192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671920 Ave neighs/atom = 835.96 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422274841187, Press = -0.111770331393111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2061.1396 -2061.1396 -2136.8505 -2136.8505 293.00903 293.00903 84099.54 84099.54 37.211523 37.211523 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 Loop time of 64.8634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.018 hours/ns, 15.417 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.86 | 63.86 | 63.86 | 0.0 | 98.45 Neigh | 0.74813 | 0.74813 | 0.74813 | 0.0 | 1.15 Comm | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.17 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12528 | 0.12528 | 0.12528 | 0.0 | 0.19 Other | | 0.02097 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12783 ave 12783 max 12783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.67946e+06 ave 1.67946e+06 max 1.67946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1679464 Ave neighs/atom = 839.732 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.344500432606, Press = 0.232441421421421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2062.6092 -2062.6092 -2139.2935 -2139.2935 296.77618 296.77618 83761.919 83761.919 236.70667 236.70667 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 Loop time of 65.2589 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.127 hours/ns, 15.324 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.229 | 64.229 | 64.229 | 0.0 | 98.42 Neigh | 0.76083 | 0.76083 | 0.76083 | 0.0 | 1.17 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.19 Other | | 0.02095 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.68417e+06 ave 1.68417e+06 max 1.68417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1684166 Ave neighs/atom = 842.083 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298445684603, Press = 0.645536107177759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2062.7403 -2062.7403 -2139.1038 -2139.1038 295.5344 295.5344 83911.806 83911.806 117.53386 117.53386 40000 -2060.0654 -2060.0654 -2137.1014 -2137.1014 298.13734 298.13734 84343.814 84343.814 -111.70916 -111.70916 Loop time of 61.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.396 ns/day, 17.198 hours/ns, 16.152 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.906 | 60.906 | 60.906 | 0.0 | 98.38 Neigh | 0.75129 | 0.75129 | 0.75129 | 0.0 | 1.21 Comm | 0.10886 | 0.10886 | 0.10886 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.20 Other | | 0.02059 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66972e+06 ave 1.66972e+06 max 1.66972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669720 Ave neighs/atom = 834.86 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.282423685792, Press = 0.251909126801309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2060.0654 -2060.0654 -2137.1014 -2137.1014 298.13734 298.13734 84343.814 84343.814 -111.70916 -111.70916 41000 -2062.4867 -2062.4867 -2138.0457 -2138.0457 292.42092 292.42092 84316.106 84316.106 -132.35549 -132.35549 Loop time of 63.9464 on 1 procs for 1000 steps with 2000 atoms Performance: 1.351 ns/day, 17.763 hours/ns, 15.638 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.877 | 62.877 | 62.877 | 0.0 | 98.33 Neigh | 0.79879 | 0.79879 | 0.79879 | 0.0 | 1.25 Comm | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.19 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.20 Other | | 0.0211 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12779 ave 12779 max 12779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66706e+06 ave 1.66706e+06 max 1.66706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667058 Ave neighs/atom = 833.529 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.26576323299, Press = 0.210509340315534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2062.4867 -2062.4867 -2138.0457 -2138.0457 292.42092 292.42092 84316.106 84316.106 -132.35549 -132.35549 42000 -2062.9023 -2062.9023 -2138.4671 -2138.4671 292.44351 292.44351 84408.49 84408.49 -217.20706 -217.20706 Loop time of 65.6622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.240 hours/ns, 15.229 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.544 | 64.544 | 64.544 | 0.0 | 98.30 Neigh | 0.83273 | 0.83273 | 0.83273 | 0.0 | 1.27 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.17 Output | 0.013065 | 0.013065 | 0.013065 | 0.0 | 0.02 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 0.21 Other | | 0.02196 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12743 ave 12743 max 12743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.66545e+06 ave 1.66545e+06 max 1.66545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1665448 Ave neighs/atom = 832.724 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 84140.4365875726 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0