# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.146558970212937*${_u_distance} variable latticeconst_converted equal 3.146558970212937*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655897021294 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5559995522 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*1*${_u_distance}) variable V0_metal equal 31153.5559995522/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5559995522*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5559995522 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13549.42 -13549.42 -13620 -13620 273.15 273.15 31153.556 31153.556 2419.8511 2419.8511 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74636 301.74636 31261.825 31261.825 2457.9557 2457.9557 Loop time of 28.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 3.038 ns/day, 7.900 hours/ns, 35.163 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.301 | 28.301 | 28.301 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 0.09 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.36 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74636 301.74636 31261.825 31261.825 2457.9557 2457.9557 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2505 2975.2505 Loop time of 30.2688 on 1 procs for 1000 steps with 2000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.037 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.148 | 30.148 | 30.148 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 0.09 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.083732 | 0.083732 | 0.083732 | 0.0 | 0.28 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2505 2975.2505 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.6007 1881.6007 Loop time of 32.2414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.04 | 32.04 | 32.04 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.51 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.6007 1881.6007 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 Loop time of 33.4428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.290 hours/ns, 29.902 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.259 | 33.259 | 33.259 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086947 | 0.086947 | 0.086947 | 0.0 | 0.26 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.085589 | 0.085589 | 0.085589 | 0.0 | 0.26 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 Loop time of 31.2749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.40 Other | | 0.01073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.445955109757, Press = -18.3822227784819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 Loop time of 30.3361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.848 ns/day, 8.427 hours/ns, 32.964 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.193 | 30.193 | 30.193 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045595 | 0.045595 | 0.045595 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086861 | 0.086861 | 0.086861 | 0.0 | 0.29 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.641696436861, Press = 18.43542286878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65235 268.65235 31293.197 31293.197 751.96948 751.96948 Loop time of 28.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.423 | 28.423 | 28.423 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025508 | 0.025508 | 0.025508 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.38 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.731179503011, Press = 13.1485303413165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65235 268.65235 31293.197 31293.197 751.96948 751.96948 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65924 268.65924 31299.855 31299.855 15.118984 15.118984 Loop time of 28.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.080 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.373 | 28.373 | 28.373 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025425 | 0.025425 | 0.025425 | 0.0 | 0.09 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.096904 | 0.096904 | 0.096904 | 0.0 | 0.34 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.476575346036, Press = -1.37981795980579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65924 268.65924 31299.855 31299.855 15.118984 15.118984 9000 -13476.952 -13476.952 -13547.141 -13547.141 271.63821 271.63821 31308.086 31308.086 -370.17194 -370.17194 Loop time of 27.8855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.746 hours/ns, 35.861 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.734 | 27.734 | 27.734 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11308 | 0.11308 | 0.11308 | 0.0 | 0.41 Other | | 0.01333 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.328483715177, Press = -2.6927145417278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13476.952 -13476.952 -13547.141 -13547.141 271.63821 271.63821 31308.086 31308.086 -370.17194 -370.17194 10000 -13481.877 -13481.877 -13549.931 -13549.931 263.37523 263.37523 31301.586 31301.586 -275.02259 -275.02259 Loop time of 26.4225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.847 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.3 | 26.3 | 26.3 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 0.10 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08658 | 0.08658 | 0.08658 | 0.0 | 0.33 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.177103392262, Press = -4.3854418720131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13481.877 -13481.877 -13549.931 -13549.931 263.37523 263.37523 31301.586 31301.586 -275.02259 -275.02259 11000 -13477.232 -13477.232 -13548.744 -13548.744 276.75716 276.75716 31307.473 31307.473 -618.37361 -618.37361 Loop time of 29.293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.950 ns/day, 8.137 hours/ns, 34.138 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.148 | 29.148 | 29.148 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.37 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.022603893509, Press = -2.46427859004678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13477.232 -13477.232 -13548.744 -13548.744 276.75716 276.75716 31307.473 31307.473 -618.37361 -618.37361 12000 -13477.33 -13477.33 -13547.551 -13547.551 271.76204 271.76204 31317.401 31317.401 -1226.752 -1226.752 Loop time of 27.8961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.097 ns/day, 7.749 hours/ns, 35.847 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.768 | 27.768 | 27.768 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025092 | 0.025092 | 0.025092 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.09261 | 0.09261 | 0.09261 | 0.0 | 0.33 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.310573007704, Press = -1.64646217821444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13477.33 -13477.33 -13547.551 -13547.551 271.76204 271.76204 31317.401 31317.401 -1226.752 -1226.752 13000 -13477.029 -13477.029 -13548.021 -13548.021 274.74977 274.74977 31340.137 31340.137 -3326.7849 -3326.7849 Loop time of 27.1852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.785 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.051 | 27.051 | 27.051 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025042 | 0.025042 | 0.025042 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.0986 | 0.0986 | 0.0986 | 0.0 | 0.36 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.365042367283, Press = -2.50264634129828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13477.029 -13477.029 -13548.021 -13548.021 274.74977 274.74977 31340.137 31340.137 -3326.7849 -3326.7849 14000 -13479.498 -13479.498 -13548.388 -13548.388 266.61242 266.61242 31342.802 31342.802 -3703.8492 -3703.8492 Loop time of 28.8754 on 1 procs for 1000 steps with 2000 atoms Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.731 | 28.731 | 28.731 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 0.16 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.088168 | 0.088168 | 0.088168 | 0.0 | 0.31 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.270352407144, Press = -4.61944215763412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13479.498 -13479.498 -13548.388 -13548.388 266.61242 266.61242 31342.802 31342.802 -3703.8492 -3703.8492 15000 -13475.115 -13475.115 -13547.333 -13547.333 279.48935 279.48935 31320.031 31320.031 -1426.5323 -1426.5323 Loop time of 26.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.257 | 26.257 | 26.257 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 0.10 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.088093 | 0.088093 | 0.088093 | 0.0 | 0.33 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.151946178518, Press = -5.32732716018979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13475.115 -13475.115 -13547.333 -13547.333 279.48935 279.48935 31320.031 31320.031 -1426.5323 -1426.5323 16000 -13479.876 -13479.876 -13548.263 -13548.263 264.66621 264.66621 31311.596 31311.596 -1108.6496 -1108.6496 Loop time of 26.8566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.235 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.713 | 26.713 | 26.713 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045375 | 0.045375 | 0.045375 | 0.0 | 0.17 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087007 | 0.087007 | 0.087007 | 0.0 | 0.32 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.091080081536, Press = -5.28103751082761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13479.876 -13479.876 -13548.263 -13548.263 264.66621 264.66621 31311.596 31311.596 -1108.6496 -1108.6496 17000 -13477.246 -13477.246 -13547.349 -13547.349 271.30278 271.30278 31319.58 31319.58 -1507.2594 -1507.2594 Loop time of 25.3814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.050 hours/ns, 39.399 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025354 | 0.025354 | 0.025354 | 0.0 | 0.10 Output | 2.24e-05 | 2.24e-05 | 2.24e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.42 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.110644516375, Press = -5.81135345425274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13477.246 -13477.246 -13547.349 -13547.349 271.30278 271.30278 31319.58 31319.58 -1507.2594 -1507.2594 18000 -13477.283 -13477.283 -13546.954 -13546.954 269.63451 269.63451 31323.198 31323.198 -1598.7934 -1598.7934 Loop time of 26.2887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.287 ns/day, 7.302 hours/ns, 38.039 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025608 | 0.025608 | 0.025608 | 0.0 | 0.10 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.087864 | 0.087864 | 0.087864 | 0.0 | 0.33 Other | | 0.02021 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.99354132154, Press = -7.51010888969485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13477.283 -13477.283 -13546.954 -13546.954 269.63451 269.63451 31323.198 31323.198 -1598.7934 -1598.7934 19000 -13477.093 -13477.093 -13547.36 -13547.36 271.94164 271.94164 31308.683 31308.683 -606.71873 -606.71873 Loop time of 26.2597 on 1 procs for 1000 steps with 2000 atoms Performance: 3.290 ns/day, 7.294 hours/ns, 38.081 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.113 | 26.113 | 26.113 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 0.10 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.090967 | 0.090967 | 0.090967 | 0.0 | 0.35 Other | | 0.03074 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.05126553172, Press = -8.11799868578526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13477.093 -13477.093 -13547.36 -13547.36 271.94164 271.94164 31308.683 31308.683 -606.71873 -606.71873 20000 -13477.146 -13477.146 -13548.748 -13548.748 277.11015 277.11015 31297.3 31297.3 194.24787 194.24787 Loop time of 27.176 on 1 procs for 1000 steps with 2000 atoms Performance: 3.179 ns/day, 7.549 hours/ns, 36.797 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.016 | 27.016 | 27.016 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.45 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.054873796738, Press = -4.11221330223882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13477.146 -13477.146 -13548.748 -13548.748 277.11015 277.11015 31297.3 31297.3 194.24787 194.24787 21000 -13477.45 -13477.45 -13548.231 -13548.231 273.93174 273.93174 31288.763 31288.763 1177.4753 1177.4753 Loop time of 26.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.776 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.328 | 26.328 | 26.328 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.10 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.41 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.132069419813, Press = -2.21663153481665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13477.45 -13477.45 -13548.231 -13548.231 273.93174 273.93174 31288.763 31288.763 1177.4753 1177.4753 22000 -13475.077 -13475.077 -13546.019 -13546.019 274.55086 274.55086 31278.827 31278.827 2220.4052 2220.4052 Loop time of 26.7022 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.450 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.546 | 26.546 | 26.546 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027506 | 0.027506 | 0.027506 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11768 | 0.11768 | 0.11768 | 0.0 | 0.44 Other | | 0.011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.262345749644, Press = -1.64497425128648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13475.077 -13475.077 -13546.019 -13546.019 274.55086 274.55086 31278.827 31278.827 2220.4052 2220.4052 23000 -13475.973 -13475.973 -13548.66 -13548.66 281.30464 281.30464 31270.038 31270.038 2559.8761 2559.8761 Loop time of 25.5475 on 1 procs for 1000 steps with 2000 atoms Performance: 3.382 ns/day, 7.097 hours/ns, 39.143 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.404 | 25.404 | 25.404 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.086949 | 0.086949 | 0.086949 | 0.0 | 0.34 Other | | 0.0307 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.326535365855, Press = 0.0226822103286643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13475.973 -13475.973 -13548.66 -13548.66 281.30464 281.30464 31270.038 31270.038 2559.8761 2559.8761 24000 -13473.473 -13473.473 -13546.405 -13546.405 282.25145 282.25145 31278.908 31278.908 2215.4276 2215.4276 Loop time of 25.5949 on 1 procs for 1000 steps with 2000 atoms Performance: 3.376 ns/day, 7.110 hours/ns, 39.070 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.471 | 25.471 | 25.471 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.087772 | 0.087772 | 0.087772 | 0.0 | 0.34 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.380759272263, Press = 1.52049543724016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13473.473 -13473.473 -13546.405 -13546.405 282.25145 282.25145 31278.908 31278.908 2215.4276 2215.4276 25000 -13477.569 -13477.569 -13549.259 -13549.259 277.44779 277.44779 31302.567 31302.567 -212.06337 -212.06337 Loop time of 25.834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.344 ns/day, 7.176 hours/ns, 38.709 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.71 | 25.71 | 25.71 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025475 | 0.025475 | 0.025475 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.087393 | 0.087393 | 0.087393 | 0.0 | 0.34 Other | | 0.01069 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.565331648833, Press = -0.159074355948901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13477.569 -13477.569 -13549.259 -13549.259 277.44779 277.44779 31302.567 31302.567 -212.06337 -212.06337 26000 -13474.945 -13474.945 -13545.783 -13545.783 274.1517 274.1517 31310.419 31310.419 -575.2352 -575.2352 Loop time of 25.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.387 ns/day, 7.087 hours/ns, 39.197 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.349 | 25.349 | 25.349 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025195 | 0.025195 | 0.025195 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 0.50 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.622178787918, Press = -1.2317160328966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13474.945 -13474.945 -13545.783 -13545.783 274.1517 274.1517 31310.419 31310.419 -575.2352 -575.2352 27000 -13478.055 -13478.055 -13548.74 -13548.74 273.55789 273.55789 31305.612 31305.612 -550.79585 -550.79585 Loop time of 25.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.970 hours/ns, 39.854 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.968 | 24.968 | 24.968 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087873 | 0.087873 | 0.087873 | 0.0 | 0.35 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.713846843303, Press = -1.77437041238057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13478.055 -13478.055 -13548.74 -13548.74 273.55789 273.55789 31305.612 31305.612 -550.79585 -550.79585 28000 -13474.46 -13474.46 -13546.44 -13546.44 278.57071 278.57071 31306.037 31306.037 -170.73121 -170.73121 Loop time of 24.4832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.529 ns/day, 6.801 hours/ns, 40.844 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.358 | 24.358 | 24.358 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089165 | 0.089165 | 0.089165 | 0.0 | 0.36 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.82640360406, Press = -1.81439479396826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13474.46 -13474.46 -13546.44 -13546.44 278.57071 278.57071 31306.037 31306.037 -170.73121 -170.73121 29000 -13476.887 -13476.887 -13547.608 -13547.608 273.69823 273.69823 31298.878 31298.878 167.81809 167.81809 Loop time of 24.4303 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.933 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.307 | 24.307 | 24.307 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025234 | 0.025234 | 0.025234 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.086742 | 0.086742 | 0.086742 | 0.0 | 0.36 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.883709387961, Press = -1.63195878223805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13476.887 -13476.887 -13547.608 -13547.608 273.69823 273.69823 31298.878 31298.878 167.81809 167.81809 30000 -13479.452 -13479.452 -13547.643 -13547.643 263.90536 263.90536 31294.97 31294.97 475.73088 475.73088 Loop time of 24.3227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.114 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.2 | 24.2 | 24.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 0.10 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.08688 | 0.08688 | 0.08688 | 0.0 | 0.36 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.919805115424, Press = -1.35044064544558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13479.452 -13479.452 -13547.643 -13547.643 263.90536 263.90536 31294.97 31294.97 475.73088 475.73088 31000 -13476.956 -13476.956 -13547.03 -13547.03 271.19242 271.19242 31305.33 31305.33 -313.09115 -313.09115 Loop time of 24.1175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.699 hours/ns, 41.464 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.995 | 23.995 | 23.995 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025128 | 0.025128 | 0.025128 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.08686 | 0.08686 | 0.08686 | 0.0 | 0.36 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.903586459389, Press = -1.00690800289121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13476.956 -13476.956 -13547.03 -13547.03 271.19242 271.19242 31305.33 31305.33 -313.09115 -313.09115 32000 -13477.041 -13477.041 -13547.481 -13547.481 272.60963 272.60963 31319.479 31319.479 -1526.6048 -1526.6048 Loop time of 24.5533 on 1 procs for 1000 steps with 2000 atoms Performance: 3.519 ns/day, 6.820 hours/ns, 40.728 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.43 | 24.43 | 24.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 0.10 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.087145 | 0.087145 | 0.087145 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.915829515666, Press = -0.923611291613645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13477.041 -13477.041 -13547.481 -13547.481 272.60963 272.60963 31319.479 31319.479 -1526.6048 -1526.6048 33000 -13478.244 -13478.244 -13546.32 -13546.32 263.46159 263.46159 31326.984 31326.984 -2181.4565 -2181.4565 Loop time of 24.9692 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.049 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.845 | 24.845 | 24.845 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025395 | 0.025395 | 0.025395 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.35 Other | | 0.01065 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.936685462539, Press = -1.03584129564654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13478.244 -13478.244 -13546.32 -13546.32 263.46159 263.46159 31326.984 31326.984 -2181.4565 -2181.4565 34000 -13478.142 -13478.142 -13546.362 -13546.362 264.01979 264.01979 31336.643 31336.643 -3012.2936 -3012.2936 Loop time of 24.2883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.557 ns/day, 6.747 hours/ns, 41.172 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.161 | 24.161 | 24.161 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.091599 | 0.091599 | 0.091599 | 0.0 | 0.38 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.995452423093, Press = -1.62527765461195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13478.142 -13478.142 -13546.362 -13546.362 264.01979 264.01979 31336.643 31336.643 -3012.2936 -3012.2936 35000 -13477.182 -13477.182 -13545.644 -13545.644 264.95346 264.95346 31332.365 31332.365 -2384.8569 -2384.8569 Loop time of 24.0943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.504 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.972 | 23.972 | 23.972 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.086424 | 0.086424 | 0.086424 | 0.0 | 0.36 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.027594891226, Press = -2.36456662419094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13477.182 -13477.182 -13545.644 -13545.644 264.95346 264.95346 31332.365 31332.365 -2384.8569 -2384.8569 36000 -13478.357 -13478.357 -13549.803 -13549.803 276.50351 276.50351 31320.813 31320.813 -1861.4692 -1861.4692 Loop time of 24.5602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.518 ns/day, 6.822 hours/ns, 40.716 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.424 | 24.424 | 24.424 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.099689 | 0.099689 | 0.099689 | 0.0 | 0.41 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01515927764, Press = -3.0591555850626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13478.357 -13478.357 -13549.803 -13549.803 276.50351 276.50351 31320.813 31320.813 -1861.4692 -1861.4692 37000 -13475.623 -13475.623 -13547.773 -13547.773 279.22869 279.22869 31304.022 31304.022 -95.745097 -95.745097 Loop time of 24.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 3.495 ns/day, 6.868 hours/ns, 40.447 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.6 | 24.6 | 24.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025379 | 0.025379 | 0.025379 | 0.0 | 0.10 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087448 | 0.087448 | 0.087448 | 0.0 | 0.35 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.008199150357, Press = -3.38452552569007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13475.623 -13475.623 -13547.773 -13547.773 279.22869 279.22869 31304.022 31304.022 -95.745097 -95.745097 38000 -13479.868 -13479.868 -13547.809 -13547.809 262.9379 262.9379 31286.25 31286.25 1268.8333 1268.8333 Loop time of 24.5873 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.671 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.464 | 24.464 | 24.464 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.35 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940057142574, Press = -2.01151412344778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13479.868 -13479.868 -13547.809 -13547.809 262.9379 262.9379 31286.25 31286.25 1268.8333 1268.8333 39000 -13477.148 -13477.148 -13547.635 -13547.635 272.78887 272.78887 31291.291 31291.291 880.84655 880.84655 Loop time of 25.3225 on 1 procs for 1000 steps with 2000 atoms Performance: 3.412 ns/day, 7.034 hours/ns, 39.491 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.172 | 25.172 | 25.172 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 0.13 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10781 | 0.10781 | 0.10781 | 0.0 | 0.43 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939656775274, Press = -1.49758185508173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13477.148 -13477.148 -13547.635 -13547.635 272.78887 272.78887 31291.291 31291.291 880.84655 880.84655 40000 -13479.747 -13479.747 -13549.33 -13549.33 269.29224 269.29224 31278.526 31278.526 1627.0057 1627.0057 Loop time of 24.5632 on 1 procs for 1000 steps with 2000 atoms Performance: 3.517 ns/day, 6.823 hours/ns, 40.711 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.437 | 24.437 | 24.437 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 0.10 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.090156 | 0.090156 | 0.090156 | 0.0 | 0.37 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.867572248431, Press = -0.971272867205181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13479.747 -13479.747 -13549.33 -13549.33 269.29224 269.29224 31278.526 31278.526 1627.0057 1627.0057 41000 -13478.818 -13478.818 -13546.741 -13546.741 262.86848 262.86848 31260.391 31260.391 3372.9141 3372.9141 Loop time of 25.1184 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.977 hours/ns, 39.812 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.994 | 24.994 | 24.994 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 0.10 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.087614 | 0.087614 | 0.087614 | 0.0 | 0.35 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.873776509433, Press = 0.324471624551367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13478.818 -13478.818 -13546.741 -13546.741 262.86848 262.86848 31260.391 31260.391 3372.9141 3372.9141 42000 -13475.663 -13475.663 -13546.795 -13546.795 275.28722 275.28722 31274.639 31274.639 2214.9285 2214.9285 Loop time of 25.4538 on 1 procs for 1000 steps with 2000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.287 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.331 | 25.331 | 25.331 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086906 | 0.086906 | 0.086906 | 0.0 | 0.34 Other | | 0.01069 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.848219694656, Press = 1.32675840775811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13475.663 -13475.663 -13546.795 -13546.795 275.28722 275.28722 31274.639 31274.639 2214.9285 2214.9285 43000 -13479.178 -13479.178 -13549.483 -13549.483 272.08907 272.08907 31294.873 31294.873 252.39048 252.39048 Loop time of 24.3092 on 1 procs for 1000 steps with 2000 atoms Performance: 3.554 ns/day, 6.753 hours/ns, 41.137 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.187 | 24.187 | 24.187 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025143 | 0.025143 | 0.025143 | 0.0 | 0.10 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.086713 | 0.086713 | 0.086713 | 0.0 | 0.36 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810361221176, Press = 0.424128084079488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13479.178 -13479.178 -13549.483 -13549.483 272.08907 272.08907 31294.873 31294.873 252.39048 252.39048 44000 -13475.698 -13475.698 -13546.545 -13546.545 274.18411 274.18411 31312.942 31312.942 -773.75087 -773.75087 Loop time of 24.6573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.556 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025423 | 0.025423 | 0.025423 | 0.0 | 0.10 Output | 6.85e-05 | 6.85e-05 | 6.85e-05 | 0.0 | 0.00 Modify | 0.087478 | 0.087478 | 0.087478 | 0.0 | 0.35 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.824993287005, Press = 0.0698037912969691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13475.698 -13475.698 -13546.545 -13546.545 274.18411 274.18411 31312.942 31312.942 -773.75087 -773.75087 45000 -13477.873 -13477.873 -13547.676 -13547.676 270.145 270.145 31320.423 31320.423 -1626.779 -1626.779 Loop time of 24.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.904 hours/ns, 40.236 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.71 | 24.71 | 24.71 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045517 | 0.045517 | 0.045517 | 0.0 | 0.18 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087764 | 0.087764 | 0.087764 | 0.0 | 0.35 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.880765418907, Press = -0.407008983939762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13477.873 -13477.873 -13547.676 -13547.676 270.145 270.145 31320.423 31320.423 -1626.779 -1626.779 46000 -13473.439 -13473.439 -13547.788 -13547.788 287.73475 287.73475 31324.279 31324.279 -1916.8691 -1916.8691 Loop time of 23.6386 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.304 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.516 | 23.516 | 23.516 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.11 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.086749 | 0.086749 | 0.086749 | 0.0 | 0.37 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.933345626141, Press = -0.647661051439499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13473.439 -13473.439 -13547.788 -13547.788 287.73475 287.73475 31324.279 31324.279 -1916.8691 -1916.8691 47000 -13478.424 -13478.424 -13548.229 -13548.229 270.15432 270.15432 31332.9 31332.9 -2691.6015 -2691.6015 Loop time of 23.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.658 ns/day, 6.562 hours/ns, 42.334 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.499 | 23.499 | 23.499 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025158 | 0.025158 | 0.025158 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.086509 | 0.086509 | 0.086509 | 0.0 | 0.37 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.978500830074, Press = -0.986646856414722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13478.424 -13478.424 -13548.229 -13548.229 270.15432 270.15432 31332.9 31332.9 -2691.6015 -2691.6015 48000 -13478.611 -13478.611 -13547.907 -13547.907 268.18033 268.18033 31352.319 31352.319 -4206.9897 -4206.9897 Loop time of 23.2525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.716 ns/day, 6.459 hours/ns, 43.006 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.11 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.085429 | 0.085429 | 0.085429 | 0.0 | 0.37 Other | | 0.01031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.01342418257, Press = -1.71220430284801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13478.611 -13478.611 -13547.907 -13547.907 268.18033 268.18033 31352.319 31352.319 -4206.9897 -4206.9897 49000 -13476.231 -13476.231 -13545.716 -13545.716 268.91598 268.91598 31324.492 31324.492 -1559.234 -1559.234 Loop time of 23.6775 on 1 procs for 1000 steps with 2000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.556 | 23.556 | 23.556 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.086382 | 0.086382 | 0.086382 | 0.0 | 0.36 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976662077494, Press = -1.52014634314579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13476.231 -13476.231 -13545.716 -13545.716 268.91598 268.91598 31324.492 31324.492 -1559.234 -1559.234 50000 -13478.311 -13478.311 -13547.522 -13547.522 267.85406 267.85406 31307.346 31307.346 -416.95928 -416.95928 Loop time of 23.6056 on 1 procs for 1000 steps with 2000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.363 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.483 | 23.483 | 23.483 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 0.11 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.08658 | 0.08658 | 0.08658 | 0.0 | 0.37 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996265503753, Press = -1.40836938490108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13478.311 -13478.311 -13547.522 -13547.522 267.85406 267.85406 31307.346 31307.346 -416.95928 -416.95928 51000 -13477.188 -13477.188 -13547.239 -13547.239 271.10657 271.10657 31298.004 31298.004 487.02764 487.02764 Loop time of 23.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.669 ns/day, 6.541 hours/ns, 42.470 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.424 | 23.424 | 23.424 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.086576 | 0.086576 | 0.086576 | 0.0 | 0.37 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.981451507489, Press = -1.43758701404625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13477.188 -13477.188 -13547.239 -13547.239 271.10657 271.10657 31298.004 31298.004 487.02764 487.02764 52000 -13481.896 -13481.896 -13550.276 -13550.276 264.63729 264.63729 31283.152 31283.152 1172.3377 1172.3377 Loop time of 23.5397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.418 | 23.418 | 23.418 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086659 | 0.086659 | 0.086659 | 0.0 | 0.37 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.964133400322, Press = -1.27458489872793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13481.896 -13481.896 -13550.276 -13550.276 264.63729 264.63729 31283.152 31283.152 1172.3377 1172.3377 53000 -13476.537 -13476.537 -13548.042 -13548.042 276.73217 276.73217 31283.682 31283.682 1454.4698 1454.4698 Loop time of 23.4364 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.510 hours/ns, 42.669 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.315 | 23.315 | 23.315 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086044 | 0.086044 | 0.086044 | 0.0 | 0.37 Other | | 0.01059 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.896851818554, Press = -1.08964646007456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13476.537 -13476.537 -13548.042 -13548.042 276.73217 276.73217 31283.682 31283.682 1454.4698 1454.4698 54000 -13478.188 -13478.188 -13548.69 -13548.69 272.85109 272.85109 31256.804 31256.804 3624.8359 3624.8359 Loop time of 22.8266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.785 ns/day, 6.341 hours/ns, 43.809 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.707 | 22.707 | 22.707 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.084771 | 0.084771 | 0.084771 | 0.0 | 0.37 Other | | 0.01021 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.911383523841, Press = -0.78342991359199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13478.188 -13478.188 -13548.69 -13548.69 272.85109 272.85109 31256.804 31256.804 3624.8359 3624.8359 55000 -13473.317 -13473.317 -13546.38 -13546.38 282.76106 282.76106 31243.765 31243.765 5117.684 5117.684 Loop time of 23.3542 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.819 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.233 | 23.233 | 23.233 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 0.11 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.086055 | 0.086055 | 0.086055 | 0.0 | 0.37 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31301.0381544765 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0