# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_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 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.9264 3200.9264 1000 -17530.052 -17530.052 -17669.246 -17669.246 269.2798 269.2798 44119.751 44119.751 -2096.6759 -2096.6759 Loop time of 117.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.502 hours/ns, 8.546 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.74 | 116.74 | 116.74 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057316 | 0.057316 | 0.057316 | 0.0 | 0.05 Output | 6.46e-05 | 6.46e-05 | 6.46e-05 | 0.0 | 0.00 Modify | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.052 -17530.052 -17669.246 -17669.246 269.2798 269.2798 44119.751 44119.751 -2096.6759 -2096.6759 2000 -17537.888 -17537.888 -17664.288 -17664.288 244.53027 244.53027 44045.738 44045.738 1126.0712 1126.0712 Loop time of 124.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.518 hours/ns, 8.047 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.93 | 123.93 | 123.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 0.05 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.23711 | 0.23711 | 0.23711 | 0.0 | 0.19 Other | | 0.03845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 355744.0 ave 355744 max 355744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355744 Ave neighs/atom = 88.936000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.888 -17537.888 -17664.288 -17664.288 244.53027 244.53027 44045.738 44045.738 1126.0712 1126.0712 3000 -17537.656 -17537.656 -17671.158 -17671.158 258.26918 258.26918 44068.913 44068.913 -350.38064 -350.38064 Loop time of 121.383 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.718 hours/ns, 8.238 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.13 | 121.13 | 121.13 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 0.03 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.19626 | 0.19626 | 0.19626 | 0.0 | 0.16 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358696.0 ave 358696 max 358696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358696 Ave neighs/atom = 89.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.656 -17537.656 -17671.158 -17671.158 258.26918 258.26918 44068.913 44068.913 -350.38064 -350.38064 4000 -17534.98 -17534.98 -17663.149 -17663.149 247.95051 247.95051 44087.799 44087.799 -413.54474 -413.54474 Loop time of 126.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.127 hours/ns, 7.908 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.18 | 126.18 | 126.18 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 0.03 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.19717 | 0.19717 | 0.19717 | 0.0 | 0.16 Other | | 0.03872 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356976.0 ave 356976 max 356976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356976 Ave neighs/atom = 89.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17534.98 -17534.98 -17663.149 -17663.149 247.95051 247.95051 44087.799 44087.799 -413.54474 -413.54474 5000 -17539.002 -17539.002 -17671.496 -17671.496 256.31821 256.31821 44027.051 44027.051 1393.75 1393.75 Loop time of 121.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.797 hours/ns, 8.219 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.42 | 121.42 | 121.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19789 | 0.19789 | 0.19789 | 0.0 | 0.16 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357702.0 ave 357702 max 357702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357702 Ave neighs/atom = 89.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.284757377423, Press = -435.488930233002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.002 -17539.002 -17671.496 -17671.496 256.31821 256.31821 44027.051 44027.051 1393.75 1393.75 6000 -17533.985 -17533.985 -17662.784 -17662.784 249.17045 249.17045 44106.451 44106.451 -1185.602 -1185.602 Loop time of 124.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.696 hours/ns, 8.006 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.6 | 124.6 | 124.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040097 | 0.040097 | 0.040097 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.24354 | 0.24354 | 0.24354 | 0.0 | 0.19 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357336.0 ave 357336 max 357336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357336 Ave neighs/atom = 89.334000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.725138296814, Press = -40.6469470809731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17533.985 -17533.985 -17662.784 -17662.784 249.17045 249.17045 44106.451 44106.451 -1185.602 -1185.602 7000 -17538.768 -17538.768 -17669.221 -17669.221 252.37017 252.37017 44046.974 44046.974 756.82904 756.82904 Loop time of 122.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.991 hours/ns, 8.172 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.09 | 122.09 | 122.09 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037564 | 0.037564 | 0.037564 | 0.0 | 0.03 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.21315 | 0.21315 | 0.21315 | 0.0 | 0.17 Other | | 0.02856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357580.0 ave 357580 max 357580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357580 Ave neighs/atom = 89.395000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.060170396387, Press = -3.73816107662186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.768 -17538.768 -17669.221 -17669.221 252.37017 252.37017 44046.974 44046.974 756.82904 756.82904 8000 -17536.457 -17536.457 -17668.808 -17668.808 256.04196 256.04196 44062.52 44062.52 135.07685 135.07685 Loop time of 115.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.053 hours/ns, 8.666 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.07 | 115.07 | 115.07 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057639 | 0.057639 | 0.057639 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 0.19 Other | | 0.03873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357610.0 ave 357610 max 357610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357610 Ave neighs/atom = 89.402500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.027218185013, Press = -24.3432524163799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.457 -17536.457 -17668.808 -17668.808 256.04196 256.04196 44062.52 44062.52 135.07685 135.07685 9000 -17532.529 -17532.529 -17663.827 -17663.827 254.00521 254.00521 44105.93 44105.93 -1196.9187 -1196.9187 Loop time of 116.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.438 hours/ns, 8.563 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.47 | 116.47 | 116.47 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037269 | 0.037269 | 0.037269 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.25234 | 0.25234 | 0.25234 | 0.0 | 0.22 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356838.0 ave 356838 max 356838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356838 Ave neighs/atom = 89.209500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295029160013, Press = -2.20878747499665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17532.529 -17532.529 -17663.827 -17663.827 254.00521 254.00521 44105.93 44105.93 -1196.9187 -1196.9187 10000 -17539.436 -17539.436 -17666.483 -17666.483 245.78128 245.78128 43995.055 43995.055 3099.3444 3099.3444 Loop time of 112.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.342 hours/ns, 8.863 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.56 | 112.56 | 112.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051228 | 0.051228 | 0.051228 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.16 Other | | 0.03677 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357318.0 ave 357318 max 357318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357318 Ave neighs/atom = 89.329500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.449205750934, Press = -6.80980787592224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17539.436 -17539.436 -17666.483 -17666.483 245.78128 245.78128 43995.055 43995.055 3099.3444 3099.3444 11000 -17534.459 -17534.459 -17663.867 -17663.867 250.34765 250.34765 44114.777 44114.777 -1530.0905 -1530.0905 Loop time of 117.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.543 hours/ns, 8.536 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.88 | 116.88 | 116.88 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 0.03 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 0.17 Other | | 0.03872 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358624.0 ave 358624 max 358624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358624 Ave neighs/atom = 89.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.564123035746, Press = -10.7705479152111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17534.459 -17534.459 -17663.867 -17663.867 250.34765 250.34765 44114.777 44114.777 -1530.0905 -1530.0905 12000 -17535.964 -17535.964 -17670.04 -17670.04 259.37959 259.37959 44061.9 44061.9 104.19156 104.19156 Loop time of 112.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.281 hours/ns, 8.880 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.35 | 112.35 | 112.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18729 | 0.18729 | 0.18729 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357228.0 ave 357228 max 357228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357228 Ave neighs/atom = 89.307000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.548091789142, Press = -0.879058699617452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17535.964 -17535.964 -17670.04 -17670.04 259.37959 259.37959 44061.9 44061.9 104.19156 104.19156 13000 -17536.543 -17536.543 -17666.823 -17666.823 252.03633 252.03633 44062.461 44062.461 327.41571 327.41571 Loop time of 114.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.929 hours/ns, 8.700 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.71 | 114.71 | 114.71 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036933 | 0.036933 | 0.036933 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18205 | 0.18205 | 0.18205 | 0.0 | 0.16 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357484.0 ave 357484 max 357484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357484 Ave neighs/atom = 89.371000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.75700469301, Press = -7.73232927360148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17536.543 -17536.543 -17666.823 -17666.823 252.03633 252.03633 44062.461 44062.461 327.41571 327.41571 14000 -17535.415 -17535.415 -17667.44 -17667.44 255.4112 255.4112 44087.214 44087.214 -716.67131 -716.67131 Loop time of 112.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.203 hours/ns, 8.902 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037922 | 0.037922 | 0.037922 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.20822 | 0.20822 | 0.20822 | 0.0 | 0.19 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357478.0 ave 357478 max 357478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357478 Ave neighs/atom = 89.369500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.684851676471, Press = -2.63592890625094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17535.415 -17535.415 -17667.44 -17667.44 255.4112 255.4112 44087.214 44087.214 -716.67131 -716.67131 15000 -17537.851 -17537.851 -17668.151 -17668.151 252.07404 252.07404 44016.981 44016.981 2044.1028 2044.1028 Loop time of 116.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.377 hours/ns, 8.579 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.27 | 116.27 | 116.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077748 | 0.077748 | 0.077748 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.16 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356970.0 ave 356970 max 356970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356970 Ave neighs/atom = 89.242500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.615816761577, Press = -5.04501551405184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17537.851 -17537.851 -17668.151 -17668.151 252.07404 252.07404 44016.981 44016.981 2044.1028 2044.1028 16000 -17534.856 -17534.856 -17665.148 -17665.148 252.05833 252.05833 44146.841 44146.841 -2984.3797 -2984.3797 Loop time of 115.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.142 hours/ns, 8.642 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.49 | 115.49 | 115.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037125 | 0.037125 | 0.037125 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.14 Other | | 0.01882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357904.0 ave 357904 max 357904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357904 Ave neighs/atom = 89.476000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.573879653166, Press = -5.53131634357922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17534.856 -17534.856 -17665.148 -17665.148 252.05833 252.05833 44146.841 44146.841 -2984.3797 -2984.3797 17000 -17538.853 -17538.853 -17671.346 -17671.346 256.3167 256.3167 44030.779 44030.779 1159.7361 1159.7361 Loop time of 114.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.754 hours/ns, 8.748 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114 | 114 | 114 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05731 | 0.05731 | 0.05731 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.22493 | 0.22493 | 0.22493 | 0.0 | 0.20 Other | | 0.03865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356148.0 ave 356148 max 356148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356148 Ave neighs/atom = 89.037000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.571289466774, Press = 0.537274187347155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17538.853 -17538.853 -17671.346 -17671.346 256.3167 256.3167 44030.779 44030.779 1159.7361 1159.7361 18000 -17534.23 -17534.23 -17665.917 -17665.917 254.75807 254.75807 44077.706 44077.706 -217.95189 -217.95189 Loop time of 117.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.559 hours/ns, 8.531 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.91 | 116.91 | 116.91 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 0.21 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357854.0 ave 357854 max 357854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357854 Ave neighs/atom = 89.463500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.519968716988, Press = -4.60131472661772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.23 -17534.23 -17665.917 -17665.917 254.75807 254.75807 44077.706 44077.706 -217.95189 -217.95189 19000 -17538.409 -17538.409 -17667.069 -17667.069 248.89977 248.89977 44082.019 44082.019 -625.476 -625.476 Loop time of 116.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.430 hours/ns, 8.565 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.47 | 116.47 | 116.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040556 | 0.040556 | 0.040556 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22316 | 0.22316 | 0.22316 | 0.0 | 0.19 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357648.0 ave 357648 max 357648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357648 Ave neighs/atom = 89.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.524029455228, Press = -1.32811413361738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17538.409 -17538.409 -17667.069 -17667.069 248.89977 248.89977 44082.019 44082.019 -625.476 -625.476 20000 -17536.138 -17536.138 -17664.094 -17664.094 247.53956 247.53956 44047.338 44047.338 1103.9772 1103.9772 Loop time of 115.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.018 hours/ns, 8.676 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.95 | 114.95 | 114.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056965 | 0.056965 | 0.056965 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22182 | 0.22182 | 0.22182 | 0.0 | 0.19 Other | | 0.03845 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357266.0 ave 357266 max 357266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357266 Ave neighs/atom = 89.316500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.48941576353, Press = -2.76033780423435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17536.138 -17536.138 -17664.094 -17664.094 247.53956 247.53956 44047.338 44047.338 1103.9772 1103.9772 21000 -17540.582 -17540.582 -17670.354 -17670.354 251.05225 251.05225 44112.871 44112.871 -2166.6509 -2166.6509 Loop time of 114.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.700 hours/ns, 8.763 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.9 | 113.9 | 113.9 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038201 | 0.038201 | 0.038201 | 0.0 | 0.03 Output | 7.27e-05 | 7.27e-05 | 7.27e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.14 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358674.0 ave 358674 max 358674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358674 Ave neighs/atom = 89.668500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.397261639307, Press = -3.46307397997625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17540.582 -17540.582 -17670.354 -17670.354 251.05225 251.05225 44112.871 44112.871 -2166.6509 -2166.6509 22000 -17533.489 -17533.489 -17664.614 -17664.614 253.67015 253.67015 44032.301 44032.301 1770.2626 1770.2626 Loop time of 119.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.088 hours/ns, 8.395 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.86 | 118.86 | 118.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.20365 | 0.20365 | 0.20365 | 0.0 | 0.17 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356396.0 ave 356396 max 356396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356396 Ave neighs/atom = 89.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.375083883565, Press = 1.22572814220366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17533.489 -17533.489 -17664.614 -17664.614 253.67015 253.67015 44032.301 44032.301 1770.2626 1770.2626 23000 -17538.936 -17538.936 -17670.251 -17670.251 254.0379 254.0379 44063.579 44063.579 -112.87352 -112.87352 Loop time of 118.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.825 hours/ns, 8.462 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.94 | 117.94 | 117.94 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.17192 | 0.17192 | 0.17192 | 0.0 | 0.15 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358722.0 ave 358722 max 358722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358722 Ave neighs/atom = 89.680500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431569183113, Press = -4.13137210243872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17538.936 -17538.936 -17670.251 -17670.251 254.0379 254.0379 44063.579 44063.579 -112.87352 -112.87352 24000 -17536.76 -17536.76 -17668.348 -17668.348 254.5644 254.5644 44089.057 44089.057 -942.3767 -942.3767 Loop time of 116.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.242 hours/ns, 8.615 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.83 | 115.83 | 115.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037511 | 0.037511 | 0.037511 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 0.14 Other | | 0.0385 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357184.0 ave 357184 max 357184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357184 Ave neighs/atom = 89.296000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433257461402, Press = -1.05705675870882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17536.76 -17536.76 -17668.348 -17668.348 254.5644 254.5644 44089.057 44089.057 -942.3767 -942.3767 25000 -17538.245 -17538.245 -17669.823 -17669.823 254.54655 254.54655 44038.484 44038.484 962.52956 962.52956 Loop time of 117.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.760 hours/ns, 8.479 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.7 | 117.7 | 117.7 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037248 | 0.037248 | 0.037248 | 0.0 | 0.03 Output | 6.11e-05 | 6.11e-05 | 6.11e-05 | 0.0 | 0.00 Modify | 0.18275 | 0.18275 | 0.18275 | 0.0 | 0.15 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356898.0 ave 356898 max 356898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356898 Ave neighs/atom = 89.224500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.398459221728, Press = -1.33414422651804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17538.245 -17538.245 -17669.823 -17669.823 254.54655 254.54655 44038.484 44038.484 962.52956 962.52956 26000 -17538.535 -17538.535 -17668.695 -17668.695 251.80396 251.80396 44091.15 44091.15 -1144.6602 -1144.6602 Loop time of 105.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.359 hours/ns, 9.461 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.45 | 105.45 | 105.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057371 | 0.057371 | 0.057371 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.15 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357940.0 ave 357940 max 357940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357940 Ave neighs/atom = 89.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4233942456, Press = -2.83726441873118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17538.535 -17538.535 -17668.695 -17668.695 251.80396 251.80396 44091.15 44091.15 -1144.6602 -1144.6602 27000 -17536.667 -17536.667 -17666.849 -17666.849 251.8472 251.8472 44065.454 44065.454 188.6621 188.6621 Loop time of 107.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.938 hours/ns, 9.278 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.49 | 107.49 | 107.49 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038222 | 0.038222 | 0.038222 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 0.21 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357216.0 ave 357216 max 357216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357216 Ave neighs/atom = 89.304000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419858628549, Press = -0.00918820800475661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17536.667 -17536.667 -17666.849 -17666.849 251.8472 251.8472 44065.454 44065.454 188.6621 188.6621 28000 -17539.038 -17539.038 -17667.578 -17667.578 248.66917 248.66917 44042.359 44042.359 1000.1598 1000.1598 Loop time of 107.985 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.996 hours/ns, 9.261 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.73 | 107.73 | 107.73 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057381 | 0.057381 | 0.057381 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.18318 | 0.18318 | 0.18318 | 0.0 | 0.17 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357474.0 ave 357474 max 357474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357474 Ave neighs/atom = 89.368500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401443507274, Press = -3.01796836802081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17539.038 -17539.038 -17667.578 -17667.578 248.66917 248.66917 44042.359 44042.359 1000.1598 1000.1598 29000 -17536.568 -17536.568 -17666.512 -17666.512 251.38507 251.38507 44111.042 44111.042 -1661.6805 -1661.6805 Loop time of 106.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.617 hours/ns, 9.379 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.37 | 106.37 | 106.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 0.04 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.19119 | 0.19119 | 0.19119 | 0.0 | 0.18 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358110.0 ave 358110 max 358110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358110 Ave neighs/atom = 89.527500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.392230810881, Press = -0.801941026543757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17536.568 -17536.568 -17666.512 -17666.512 251.38507 251.38507 44111.042 44111.042 -1661.6805 -1661.6805 30000 -17542.54 -17542.54 -17670.695 -17670.695 247.92555 247.92555 44017.367 44017.367 1745.1286 1745.1286 Loop time of 106.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.494 hours/ns, 9.418 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.88 | 105.88 | 105.88 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20385 | 0.20385 | 0.20385 | 0.0 | 0.19 Other | | 0.05864 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356778.0 ave 356778 max 356778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356778 Ave neighs/atom = 89.194500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.318331013205, Press = -1.01607238146708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17542.54 -17542.54 -17670.695 -17670.695 247.92555 247.92555 44017.367 44017.367 1745.1286 1745.1286 31000 -17536.468 -17536.468 -17668.635 -17668.635 255.68529 255.68529 44086.303 44086.303 -820.41773 -820.41773 Loop time of 107.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.828 hours/ns, 9.313 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.13 | 107.13 | 107.13 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037101 | 0.037101 | 0.037101 | 0.0 | 0.03 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.19398 | 0.19398 | 0.19398 | 0.0 | 0.18 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357558.0 ave 357558 max 357558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357558 Ave neighs/atom = 89.389500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.291831541138, Press = -1.76696898774076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17536.468 -17536.468 -17668.635 -17668.635 255.68529 255.68529 44086.303 44086.303 -820.41773 -820.41773 32000 -17531.341 -17531.341 -17665.403 -17665.403 259.35243 259.35243 44081.176 44081.176 -221.78592 -221.78592 Loop time of 106.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.601 hours/ns, 9.384 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.27 | 106.27 | 106.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21935 | 0.21935 | 0.21935 | 0.0 | 0.21 Other | | 0.03904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356732.0 ave 356732 max 356732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356732 Ave neighs/atom = 89.183000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287138097849, Press = -0.546103627333323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17531.341 -17531.341 -17665.403 -17665.403 259.35243 259.35243 44081.176 44081.176 -221.78592 -221.78592 33000 -17537.252 -17537.252 -17665.854 -17665.854 248.79042 248.79042 44056.292 44056.292 701.41113 701.41113 Loop time of 109.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.486 hours/ns, 9.112 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.5 | 109.5 | 109.5 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.17 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357646.0 ave 357646 max 357646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357646 Ave neighs/atom = 89.411500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.319903295641, Press = -2.05094533392417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17537.252 -17537.252 -17665.854 -17665.854 248.79042 248.79042 44056.292 44056.292 701.41113 701.41113 34000 -17534.977 -17534.977 -17666.839 -17666.839 255.09765 255.09765 44114.484 44114.484 -1862.9362 -1862.9362 Loop time of 106.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.623 hours/ns, 9.377 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.33 | 106.33 | 106.33 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22311 | 0.22311 | 0.22311 | 0.0 | 0.21 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357448.0 ave 357448 max 357448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357448 Ave neighs/atom = 89.362000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.323391827947, Press = -1.06202999125266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17534.977 -17534.977 -17666.839 -17666.839 255.09765 255.09765 44114.484 44114.484 -1862.9362 -1862.9362 35000 -17540.341 -17540.341 -17670.32 -17670.32 251.45416 251.45416 43989.098 43989.098 2990.2782 2990.2782 Loop time of 103.026 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.618 hours/ns, 9.706 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.78 | 102.78 | 102.78 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03761 | 0.03761 | 0.03761 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.17 Other | | 0.03863 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356924.0 ave 356924 max 356924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356924 Ave neighs/atom = 89.231000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44068.2708690767 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0