# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.234 23483.234 2975.1667 2975.1667 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.876 23735.876 -2921.421 -2921.421 Loop time of 73.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.169 ns/day, 20.524 hours/ns, 13.534 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 | 73.755 | 73.755 | 73.755 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026655 | 0.026655 | 0.026655 | 0.0 | 0.04 Output | 5.21e-05 | 5.21e-05 | 5.21e-05 | 0.0 | 0.00 Modify | 0.094243 | 0.094243 | 0.094243 | 0.0 | 0.13 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.876 23735.876 -2921.421 -2921.421 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43334 247.43334 23655.987 23655.987 2625.7211 2625.7211 Loop time of 82.4586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.335 | 82.335 | 82.335 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 0.03 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.085862 | 0.085862 | 0.085862 | 0.0 | 0.10 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213750.0 ave 213750 max 213750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213750 Ave neighs/atom = 106.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43334 247.43334 23655.987 23655.987 2625.7211 2625.7211 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7569 -1090.7569 Loop time of 84.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.520 hours/ns, 11.811 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.545 | 84.545 | 84.545 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026958 | 0.026958 | 0.026958 | 0.0 | 0.03 Output | 4.18e-05 | 4.18e-05 | 4.18e-05 | 0.0 | 0.00 Modify | 0.087418 | 0.087418 | 0.087418 | 0.0 | 0.10 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828.0 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.41400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7569 -1090.7569 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 Loop time of 86.6765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.077 hours/ns, 11.537 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.488 | 86.488 | 86.488 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 0.05 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.15 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214680.0 ave 214680 max 214680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214680 Ave neighs/atom = 107.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 Loop time of 89.7972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.944 hours/ns, 11.136 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.651 | 89.651 | 89.651 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027068 | 0.027068 | 0.027068 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.12 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214922.0 ave 214922 max 214922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214922 Ave neighs/atom = 107.46100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.69745131737, Press = -297.280291340543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 Loop time of 85.581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.428 | 85.428 | 85.428 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.095236 | 0.095236 | 0.095236 | 0.0 | 0.11 Other | | 0.03118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.627214248471, Press = -2.25693101618468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 Loop time of 85.1432 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.651 hours/ns, 11.745 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.994 | 84.994 | 84.994 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026966 | 0.026966 | 0.026966 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.13 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214640.0 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.702030697705, Press = -37.4151532752128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 8000 -8446.7617 -8446.7617 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 Loop time of 84.4997 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.472 hours/ns, 11.834 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.368 | 84.368 | 84.368 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.093829 | 0.093829 | 0.093829 | 0.0 | 0.11 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214490.0 ave 214490 max 214490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214490 Ave neighs/atom = 107.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.30773622069, Press = 23.3305228060968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 Loop time of 84.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.440 hours/ns, 11.851 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.255 | 84.255 | 84.255 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026796 | 0.026796 | 0.026796 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090631 | 0.090631 | 0.090631 | 0.0 | 0.11 Other | | 0.01115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215004.0 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 107.50200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.076297200356, Press = -16.9012410308693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 Loop time of 85.2715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.687 hours/ns, 11.727 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.103 | 85.103 | 85.103 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046531 | 0.046531 | 0.046531 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.13 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215078.0 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177045372969, Press = 3.88447648116412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 Loop time of 87.7848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.385 hours/ns, 11.391 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.635 | 87.635 | 87.635 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.13 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214152.0 ave 214152 max 214152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214152 Ave neighs/atom = 107.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158254900272, Press = -1.68829356445922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 Loop time of 84.0661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.352 hours/ns, 11.895 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.911 | 83.911 | 83.911 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.14 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536.0 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958223662341, Press = -4.35326625518515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.814 251.814 23675.176 23675.176 769.28207 769.28207 Loop time of 80.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.381 hours/ns, 12.411 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.417 | 80.417 | 80.417 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02668 | 0.02668 | 0.02668 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11708 | 0.11708 | 0.11708 | 0.0 | 0.15 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214294.0 ave 214294 max 214294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214294 Ave neighs/atom = 107.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855268687067, Press = 0.557124095545776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.814 251.814 23675.176 23675.176 769.28207 769.28207 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60303 -267.60303 Loop time of 82.9696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.047 hours/ns, 12.053 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.821 | 82.821 | 82.821 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046966 | 0.046966 | 0.046966 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090786 | 0.090786 | 0.090786 | 0.0 | 0.11 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215230.0 ave 215230 max 215230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215230 Ave neighs/atom = 107.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.659860903865, Press = -2.41340264108623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60303 -267.60303 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21236 106.21236 Loop time of 82.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.782 hours/ns, 12.193 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.876 | 81.876 | 81.876 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.03 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.090512 | 0.090512 | 0.090512 | 0.0 | 0.11 Other | | 0.02148 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 107.39600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574708995677, Press = 0.391268659933598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21236 106.21236 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54596 248.54596 23685.905 23685.905 141.84769 141.84769 Loop time of 83.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.061 hours/ns, 12.046 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.879 | 82.879 | 82.879 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026616 | 0.026616 | 0.026616 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10171 | 0.10171 | 0.10171 | 0.0 | 0.12 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214872.0 ave 214872 max 214872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214872 Ave neighs/atom = 107.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.462383183886, Press = -4.1265681974037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54596 248.54596 23685.905 23685.905 141.84769 141.84769 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33818 255.33818 23701.44 23701.44 -802.8435 -802.8435 Loop time of 88.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.569 hours/ns, 11.306 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.235 | 88.235 | 88.235 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047191 | 0.047191 | 0.047191 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15286 | 0.15286 | 0.15286 | 0.0 | 0.17 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215036.0 ave 215036 max 215036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215036 Ave neighs/atom = 107.51800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.436119825966, Press = 4.5917371529164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33818 255.33818 23701.44 23701.44 -802.8435 -802.8435 18000 -8448.7827 -8448.7827 -8514.148 -8514.148 252.97074 252.97074 23666.163 23666.163 1510.2614 1510.2614 Loop time of 82.5784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.938 hours/ns, 12.110 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.408 | 82.408 | 82.408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.16 Other | | 0.01393 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214758.0 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.367008443428, Press = -5.8470078006276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.7827 -8448.7827 -8514.148 -8514.148 252.97074 252.97074 23666.163 23666.163 1510.2614 1510.2614 19000 -8446.7638 -8446.7638 -8511.7781 -8511.7781 251.61229 251.61229 23719.317 23719.317 -1838.6244 -1838.6244 Loop time of 89.5727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.881 hours/ns, 11.164 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.404 | 89.404 | 89.404 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046837 | 0.046837 | 0.046837 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.12 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215294.0 ave 215294 max 215294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215294 Ave neighs/atom = 107.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.40867540141, Press = 1.15089882984591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8446.7638 -8446.7638 -8511.7781 -8511.7781 251.61229 251.61229 23719.317 23719.317 -1838.6244 -1838.6244 20000 -8449.0633 -8449.0633 -8514.63 -8514.63 253.74994 253.74994 23654.718 23654.718 2253.1676 2253.1676 Loop time of 84.7849 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.551 hours/ns, 11.795 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.655 | 84.655 | 84.655 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027072 | 0.027072 | 0.027072 | 0.0 | 0.03 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.091523 | 0.091523 | 0.091523 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214238.0 ave 214238 max 214238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214238 Ave neighs/atom = 107.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.331956158982, Press = -1.05814846054911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.0633 -8449.0633 -8514.63 -8514.63 253.74994 253.74994 23654.718 23654.718 2253.1676 2253.1676 21000 -8448.1382 -8448.1382 -8513.2482 -8513.2482 251.98221 251.98221 23708.677 23708.677 -1423.873 -1423.873 Loop time of 85.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.715 hours/ns, 11.713 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.226 | 85.226 | 85.226 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.03 Output | 6.78e-05 | 6.78e-05 | 6.78e-05 | 0.0 | 0.00 Modify | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.12 Other | | 0.01734 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215256.0 ave 215256 max 215256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215256 Ave neighs/atom = 107.62800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.459172212359, Press = -2.0332130820078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8448.1382 -8448.1382 -8513.2482 -8513.2482 251.98221 251.98221 23708.677 23708.677 -1423.873 -1423.873 22000 -8443.7565 -8443.7565 -8509.1927 -8509.1927 253.24466 253.24466 23691.87 23691.87 611.47128 611.47128 Loop time of 86.7895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.108 hours/ns, 11.522 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.639 | 86.639 | 86.639 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027192 | 0.027192 | 0.027192 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.13 Other | | 0.0119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.36900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607975819713, Press = -0.263699214431371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8443.7565 -8443.7565 -8509.1927 -8509.1927 253.24466 253.24466 23691.87 23691.87 611.47128 611.47128 23000 -8447.5902 -8447.5902 -8511.804 -8511.804 248.514 248.514 23695.516 23695.516 -183.71571 -183.71571 Loop time of 83.2635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.129 hours/ns, 12.010 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.114 | 83.114 | 83.114 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026952 | 0.026952 | 0.026952 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.13 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214446.0 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.696216341954, Press = -1.10631875024983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8447.5902 -8447.5902 -8511.804 -8511.804 248.514 248.514 23695.516 23695.516 -183.71571 -183.71571 24000 -8450.3655 -8450.3655 -8514.4531 -8514.4531 248.02576 248.02576 23682.973 23682.973 185.78717 185.78717 Loop time of 82.8356 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.010 hours/ns, 12.072 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.707 | 82.707 | 82.707 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.03 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.090876 | 0.090876 | 0.090876 | 0.0 | 0.11 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214584.0 ave 214584 max 214584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214584 Ave neighs/atom = 107.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.744489694176, Press = 0.00304127049155942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8450.3655 -8450.3655 -8514.4531 -8514.4531 248.02576 248.02576 23682.973 23682.973 185.78717 185.78717 25000 -8446.5915 -8446.5915 -8512.9466 -8512.9466 256.8011 256.8011 23696.521 23696.521 -424.06149 -424.06149 Loop time of 84.4398 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.455 hours/ns, 11.843 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.288 | 84.288 | 84.288 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027065 | 0.027065 | 0.027065 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.13 Other | | 0.01134 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.692684663636, Press = -2.80751676219902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8446.5915 -8446.5915 -8512.9466 -8512.9466 256.8011 256.8011 23696.521 23696.521 -424.06149 -424.06149 26000 -8450.8737 -8450.8737 -8514.1708 -8514.1708 244.9664 244.9664 23699.188 23699.188 -905.88238 -905.88238 Loop time of 84.444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.023 ns/day, 23.457 hours/ns, 11.842 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.272 | 84.272 | 84.272 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067896 | 0.067896 | 0.067896 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.092588 | 0.092588 | 0.092588 | 0.0 | 0.11 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214914.0 ave 214914 max 214914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214914 Ave neighs/atom = 107.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.62990396501, Press = 1.81115149696421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8450.8737 -8450.8737 -8514.1708 -8514.1708 244.9664 244.9664 23699.188 23699.188 -905.88238 -905.88238 27000 -8446.4027 -8446.4027 -8511.1978 -8511.1978 250.76377 250.76377 23656.88 23656.88 2803.6251 2803.6251 Loop time of 84.2087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.055 | 84.055 | 84.055 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027 | 0.027 | 0.027 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.14 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214804.0 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 107.40200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.590683339852, Press = -3.02088488365259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4027 -8446.4027 -8511.1978 -8511.1978 250.76377 250.76377 23656.88 23656.88 2803.6251 2803.6251 28000 -8448.0793 -8448.0793 -8512.8045 -8512.8045 250.49354 250.49354 23711.523 23711.523 -1379.4974 -1379.4974 Loop time of 86.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.057 hours/ns, 11.547 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.477 | 86.477 | 86.477 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027011 | 0.027011 | 0.027011 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.091212 | 0.091212 | 0.091212 | 0.0 | 0.11 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215366.0 ave 215366 max 215366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215366 Ave neighs/atom = 107.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.637003376637, Press = -0.0570591767474066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8448.0793 -8448.0793 -8512.8045 -8512.8045 250.49354 250.49354 23711.523 23711.523 -1379.4974 -1379.4974 29000 -8445.3112 -8445.3112 -8511.7498 -8511.7498 257.12418 257.12418 23686.466 23686.466 575.35293 575.35293 Loop time of 84.775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.549 hours/ns, 11.796 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.646 | 84.646 | 84.646 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026798 | 0.026798 | 0.026798 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.091427 | 0.091427 | 0.091427 | 0.0 | 0.11 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.663144802385, Press = -0.88445827523699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.3112 -8445.3112 -8511.7498 -8511.7498 257.12418 257.12418 23686.466 23686.466 575.35293 575.35293 30000 -8448.1995 -8448.1995 -8513.6228 -8513.6228 253.19516 253.19516 23702.084 23702.084 -873.63435 -873.63435 Loop time of 83.3388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.150 hours/ns, 11.999 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.19 | 83.19 | 83.19 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02693 | 0.02693 | 0.02693 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.13 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214736.0 ave 214736 max 214736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214736 Ave neighs/atom = 107.36800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.741809017445, Press = -0.888775547098027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.1995 -8448.1995 -8513.6228 -8513.6228 253.19516 253.19516 23702.084 23702.084 -873.63435 -873.63435 31000 -8445.7091 -8445.7091 -8510.6223 -8510.6223 251.22065 251.22065 23683.699 23683.699 943.89879 943.89879 Loop time of 84.6253 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.507 hours/ns, 11.817 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.416 | 84.416 | 84.416 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.17096 | 0.17096 | 0.17096 | 0.0 | 0.20 Other | | 0.01136 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214782.0 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.39100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796591320091, Press = -0.0553382297686367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8445.7091 -8445.7091 -8510.6223 -8510.6223 251.22065 251.22065 23683.699 23683.699 943.89879 943.89879 32000 -8451.0387 -8451.0387 -8514.2599 -8514.2599 244.67235 244.67235 23688.07 23688.07 -67.703634 -67.703634 Loop time of 85.6189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.783 hours/ns, 11.680 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.449 | 85.449 | 85.449 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027155 | 0.027155 | 0.027155 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.13151 | 0.13151 | 0.13151 | 0.0 | 0.15 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214954.0 ave 214954 max 214954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214954 Ave neighs/atom = 107.47700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.768285235278, Press = -2.0320372183791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8451.0387 -8451.0387 -8514.2599 -8514.2599 244.67235 244.67235 23688.07 23688.07 -67.703634 -67.703634 33000 -8447.3623 -8447.3623 -8513.1629 -8513.1629 254.65487 254.65487 23703.32 23703.32 -853.21167 -853.21167 Loop time of 83.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.257 hours/ns, 11.944 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.574 | 83.574 | 83.574 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.13 Other | | 0.01307 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214904.0 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.45200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.746618799144, Press = 0.844310292896282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.3623 -8447.3623 -8513.1629 -8513.1629 254.65487 254.65487 23703.32 23703.32 -853.21167 -853.21167 34000 -8446.7324 -8446.7324 -8514.1523 -8514.1523 260.92198 260.92198 23667.891 23667.891 1531.1152 1531.1152 Loop time of 88.1883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.497 hours/ns, 11.339 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.038 | 88.038 | 88.038 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091119 | 0.091119 | 0.091119 | 0.0 | 0.10 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214766.0 ave 214766 max 214766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214766 Ave neighs/atom = 107.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.751166614235, Press = -2.02090161659812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8446.7324 -8446.7324 -8514.1523 -8514.1523 260.92198 260.92198 23667.891 23667.891 1531.1152 1531.1152 35000 -8449.5591 -8449.5591 -8514.9719 -8514.9719 253.15447 253.15447 23716.714 23716.714 -2176.0348 -2176.0348 Loop time of 87.4379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.988 ns/day, 24.288 hours/ns, 11.437 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.281 | 87.281 | 87.281 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.13 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215350.0 ave 215350 max 215350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215350 Ave neighs/atom = 107.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.752569517434, Press = -0.0553729090702767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.5591 -8449.5591 -8514.9719 -8514.9719 253.15447 253.15447 23716.714 23716.714 -2176.0348 -2176.0348 36000 -8446.8199 -8446.8199 -8512.6532 -8512.6532 254.78167 254.78167 23660.987 23660.987 2184.6666 2184.6666 Loop time of 84.1685 on 1 procs for 1000 steps with 2000 atoms Performance: 1.027 ns/day, 23.380 hours/ns, 11.881 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.006 | 84.006 | 84.006 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026991 | 0.026991 | 0.026991 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12452 | 0.12452 | 0.12452 | 0.0 | 0.15 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214826.0 ave 214826 max 214826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214826 Ave neighs/atom = 107.41300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739317262114, Press = -0.610065404761526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.8199 -8446.8199 -8512.6532 -8512.6532 254.78167 254.78167 23660.987 23660.987 2184.6666 2184.6666 37000 -8450.1398 -8450.1398 -8515.4263 -8515.4263 252.66561 252.66561 23714.465 23714.465 -2056.5809 -2056.5809 Loop time of 78.4301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.786 hours/ns, 12.750 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.282 | 78.282 | 78.282 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026589 | 0.026589 | 0.026589 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.14 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215068.0 ave 215068 max 215068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215068 Ave neighs/atom = 107.53400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.679710967507, Press = -1.4928845711355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8450.1398 -8450.1398 -8515.4263 -8515.4263 252.66561 252.66561 23714.465 23714.465 -2056.5809 -2056.5809 38000 -8446.3834 -8446.3834 -8511.7478 -8511.7478 252.96699 252.96699 23681.929 23681.929 931.77571 931.77571 Loop time of 76.7668 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.324 hours/ns, 13.026 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.618 | 76.618 | 76.618 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 0.14 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214838.0 ave 214838 max 214838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214838 Ave neighs/atom = 107.41900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.653133277125, Press = 0.0293704095083957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8446.3834 -8446.3834 -8511.7478 -8511.7478 252.96699 252.96699 23681.929 23681.929 931.77571 931.77571 39000 -8448.7976 -8448.7976 -8514.1401 -8514.1401 252.88249 252.88249 23695.695 23695.695 -619.37732 -619.37732 Loop time of 76.1712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.159 hours/ns, 13.128 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.014 | 76.014 | 76.014 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.16 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215012.0 ave 215012 max 215012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215012 Ave neighs/atom = 107.50600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.618904681531, Press = -1.60374037497427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8448.7976 -8448.7976 -8514.1401 -8514.1401 252.88249 252.88249 23695.695 23695.695 -619.37732 -619.37732 40000 -8444.8334 -8444.8334 -8511.3011 -8511.3011 257.23702 257.23702 23709.949 23709.949 -849.10636 -849.10636 Loop time of 78.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.792 hours/ns, 12.747 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.32 | 78.32 | 78.32 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091529 | 0.091529 | 0.091529 | 0.0 | 0.12 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214808.0 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214808 Ave neighs/atom = 107.40400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.647884818271, Press = 0.451134314997027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8444.8334 -8444.8334 -8511.3011 -8511.3011 257.23702 257.23702 23709.949 23709.949 -849.10636 -849.10636 41000 -8448.2082 -8448.2082 -8513.9728 -8513.9728 254.51598 254.51598 23649.446 23649.446 2805.4801 2805.4801 Loop time of 80.5605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.378 hours/ns, 12.413 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.391 | 80.391 | 80.391 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046819 | 0.046819 | 0.046819 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.14 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214514.0 ave 214514 max 214514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214514 Ave neighs/atom = 107.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.638538850209, Press = -1.44908509115821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8448.2082 -8448.2082 -8513.9728 -8513.9728 254.51598 254.51598 23649.446 23649.446 2805.4801 2805.4801 42000 -8446.6298 -8446.6298 -8511.5738 -8511.5738 251.34002 251.34002 23748.976 23748.976 -3871.2034 -3871.2034 Loop time of 78.7281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.097 ns/day, 21.869 hours/ns, 12.702 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.591 | 78.591 | 78.591 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.097822 | 0.097822 | 0.097822 | 0.0 | 0.12 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215478.0 ave 215478 max 215478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215478 Ave neighs/atom = 107.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.666735010434, Press = -0.432956159657226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8446.6298 -8446.6298 -8511.5738 -8511.5738 251.34002 251.34002 23748.976 23748.976 -3871.2034 -3871.2034 43000 -8446.1356 -8446.1356 -8512.0325 -8512.0325 255.02771 255.02771 23672.601 23672.601 1527.5886 1527.5886 Loop time of 78.4635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.795 hours/ns, 12.745 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.328 | 78.328 | 78.328 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.095043 | 0.095043 | 0.095043 | 0.0 | 0.12 Other | | 0.01388 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213644.0 ave 213644 max 213644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213644 Ave neighs/atom = 106.82200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.685815934047, Press = -0.139148255255149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8446.1356 -8446.1356 -8512.0325 -8512.0325 255.02771 255.02771 23672.601 23672.601 1527.5886 1527.5886 44000 -8446.7709 -8446.7709 -8513.4731 -8513.4731 258.14431 258.14431 23705.677 23705.677 -1119.7907 -1119.7907 Loop time of 78.4007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.778 hours/ns, 12.755 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.261 | 78.261 | 78.261 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026965 | 0.026965 | 0.026965 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.13 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215058.0 ave 215058 max 215058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215058 Ave neighs/atom = 107.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.654355029127, Press = -0.957683241277621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8446.7709 -8446.7709 -8513.4731 -8513.4731 258.14431 258.14431 23705.677 23705.677 -1119.7907 -1119.7907 45000 -8448.772 -8448.772 -8513.1077 -8513.1077 248.98606 248.98606 23674.145 23674.145 1115.2518 1115.2518 Loop time of 78.3547 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.765 hours/ns, 12.762 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.223 | 78.223 | 78.223 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026927 | 0.026927 | 0.026927 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.093342 | 0.093342 | 0.093342 | 0.0 | 0.12 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600.0 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 107.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.683902243364, Press = 0.50614228068101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.772 -8448.772 -8513.1077 -8513.1077 248.98606 248.98606 23674.145 23674.145 1115.2518 1115.2518 46000 -8445.4614 -8445.4614 -8511.6431 -8511.6431 256.13004 256.13004 23702.373 23702.373 -523.15173 -523.15173 Loop time of 78.5676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.824 hours/ns, 12.728 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.41 | 78.41 | 78.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027366 | 0.027366 | 0.027366 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11867 | 0.11867 | 0.11867 | 0.0 | 0.15 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215190.0 ave 215190 max 215190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215190 Ave neighs/atom = 107.59500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739443536553, Press = -1.87316764706878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8445.4614 -8445.4614 -8511.6431 -8511.6431 256.13004 256.13004 23702.373 23702.373 -523.15173 -523.15173 47000 -8448.514 -8448.514 -8513.2753 -8513.2753 250.63291 250.63291 23703.084 23703.084 -995.2462 -995.2462 Loop time of 75.1508 on 1 procs for 1000 steps with 2000 atoms Performance: 1.150 ns/day, 20.875 hours/ns, 13.307 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.982 | 74.982 | 74.982 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 0.06 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.11096 | 0.11096 | 0.11096 | 0.0 | 0.15 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214438.0 ave 214438 max 214438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214438 Ave neighs/atom = 107.21900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799574981328, Press = 1.45155726036782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8448.514 -8448.514 -8513.2753 -8513.2753 250.63291 250.63291 23703.084 23703.084 -995.2462 -995.2462 48000 -8444.3787 -8444.3787 -8511.2439 -8511.2439 258.77531 258.77531 23646.838 23646.838 3527.7584 3527.7584 Loop time of 73.5051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.418 hours/ns, 13.604 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.325 | 73.325 | 73.325 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10155 | 0.10155 | 0.10155 | 0.0 | 0.14 Other | | 0.03133 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214602.0 ave 214602 max 214602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214602 Ave neighs/atom = 107.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.8170137766, Press = -1.7557328855581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8444.3787 -8444.3787 -8511.2439 -8511.2439 258.77531 258.77531 23646.838 23646.838 3527.7584 3527.7584 49000 -8448.4394 -8448.4394 -8512.601 -8512.601 248.31181 248.31181 23710.349 23710.349 -1292.6934 -1292.6934 Loop time of 72.337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.094 hours/ns, 13.824 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.188 | 72.188 | 72.188 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026525 | 0.026525 | 0.026525 | 0.0 | 0.04 Output | 5.43e-05 | 5.43e-05 | 5.43e-05 | 0.0 | 0.00 Modify | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.15 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215170.0 ave 215170 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215170 Ave neighs/atom = 107.58500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.86805133042, Press = -0.0995548231990225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8448.4394 -8448.4394 -8512.601 -8512.601 248.31181 248.31181 23710.349 23710.349 -1292.6934 -1292.6934 50000 -8446.245 -8446.245 -8511.2241 -8511.2241 251.47583 251.47583 23673.603 23673.603 1452.9955 1452.9955 Loop time of 71.911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.201 ns/day, 19.975 hours/ns, 13.906 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.782 | 71.782 | 71.782 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026718 | 0.026718 | 0.026718 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091107 | 0.091107 | 0.091107 | 0.0 | 0.13 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214640.0 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.890402728628, Press = 0.0212595699984263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8446.245 -8446.245 -8511.2241 -8511.2241 251.47583 251.47583 23673.603 23673.603 1452.9955 1452.9955 51000 -8450.0724 -8450.0724 -8513.7319 -8513.7319 246.36895 246.36895 23704.909 23704.909 -1222.6825 -1222.6825 Loop time of 71.7102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.205 ns/day, 19.919 hours/ns, 13.945 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.579 | 71.579 | 71.579 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027679 | 0.027679 | 0.027679 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.092194 | 0.092194 | 0.092194 | 0.0 | 0.13 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214724.0 ave 214724 max 214724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214724 Ave neighs/atom = 107.36200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.82465884589, Press = -0.978171619738351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8450.0724 -8450.0724 -8513.7319 -8513.7319 246.36895 246.36895 23704.909 23704.909 -1222.6825 -1222.6825 52000 -8445.2023 -8445.2023 -8511.0664 -8511.0664 254.90075 254.90075 23676.961 23676.961 1252.2111 1252.2111 Loop time of 72.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.094 hours/ns, 13.824 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.209 | 72.209 | 72.209 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.091053 | 0.091053 | 0.091053 | 0.0 | 0.13 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214474.0 ave 214474 max 214474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214474 Ave neighs/atom = 107.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811913953261, Press = 1.42453586709062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8445.2023 -8445.2023 -8511.0664 -8511.0664 254.90075 254.90075 23676.961 23676.961 1252.2111 1252.2111 53000 -8447.6966 -8447.6966 -8512.1343 -8512.1343 249.3806 249.3806 23682.177 23682.177 772.7244 772.7244 Loop time of 73.132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.314 hours/ns, 13.674 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.003 | 73.003 | 73.003 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026837 | 0.026837 | 0.026837 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090513 | 0.090513 | 0.090513 | 0.0 | 0.12 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214670.0 ave 214670 max 214670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214670 Ave neighs/atom = 107.33500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837734806062, Press = -1.92354556608788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8447.6966 -8447.6966 -8512.1343 -8512.1343 249.3806 249.3806 23682.177 23682.177 772.7244 772.7244 54000 -8449.0076 -8449.0076 -8514.5705 -8514.5705 253.73506 253.73506 23702.671 23702.671 -1147.2788 -1147.2788 Loop time of 72.419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.193 ns/day, 20.116 hours/ns, 13.809 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.28 | 72.28 | 72.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03522 | 0.03522 | 0.03522 | 0.0 | 0.05 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.092156 | 0.092156 | 0.092156 | 0.0 | 0.13 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214940.0 ave 214940 max 214940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214940 Ave neighs/atom = 107.47000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.802778626529, Press = 0.495986280036783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8449.0076 -8449.0076 -8514.5705 -8514.5705 253.73506 253.73506 23702.671 23702.671 -1147.2788 -1147.2788 55000 -8447.2886 -8447.2886 -8511.9887 -8511.9887 250.39577 250.39577 23668.71 23668.71 1644.63 1644.63 Loop time of 71.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 20.000 hours/ns, 13.889 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.869 | 71.869 | 71.869 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090762 | 0.090762 | 0.090762 | 0.0 | 0.13 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215016.0 ave 215016 max 215016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215016 Ave neighs/atom = 107.50800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814405859005, Press = -0.276335557841864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.2886 -8447.2886 -8511.9887 -8511.9887 250.39577 250.39577 23668.71 23668.71 1644.63 1644.63 56000 -8447.8708 -8447.8708 -8513.5415 -8513.5415 254.15233 254.15233 23717.333 23717.333 -2079.6719 -2079.6719 Loop time of 70.932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.703 hours/ns, 14.098 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.782 | 70.782 | 70.782 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.16 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214912.0 ave 214912 max 214912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214912 Ave neighs/atom = 107.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.809089692787, Press = -0.760468820917377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8447.8708 -8447.8708 -8513.5415 -8513.5415 254.15233 254.15233 23717.333 23717.333 -2079.6719 -2079.6719 57000 -8444.4946 -8444.4946 -8509.8897 -8509.8897 253.08593 253.08593 23677.838 23677.838 1301.2694 1301.2694 Loop time of 73.6969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.471 hours/ns, 13.569 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.548 | 73.548 | 73.548 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02682 | 0.02682 | 0.02682 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.15 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214448.0 ave 214448 max 214448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214448 Ave neighs/atom = 107.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837086042125, Press = 0.915366560574265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8444.4946 -8444.4946 -8509.8897 -8509.8897 253.08593 253.08593 23677.838 23677.838 1301.2694 1301.2694 58000 -8447.7269 -8447.7269 -8511.6995 -8511.6995 247.58024 247.58024 23684.468 23684.468 515.83314 515.83314 Loop time of 73.615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.174 ns/day, 20.449 hours/ns, 13.584 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.474 | 73.474 | 73.474 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.14 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214450.0 ave 214450 max 214450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214450 Ave neighs/atom = 107.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861837957193, Press = -1.26174968037067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.7269 -8447.7269 -8511.6995 -8511.6995 247.58024 247.58024 23684.468 23684.468 515.83314 515.83314 59000 -8449.8444 -8449.8444 -8514.7211 -8514.7211 251.07943 251.07943 23693.833 23693.833 -633.31067 -633.31067 Loop time of 73.7171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.477 hours/ns, 13.565 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.567 | 73.567 | 73.567 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11175 | 0.11175 | 0.11175 | 0.0 | 0.15 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214710.0 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 107.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.878991078023, Press = 0.259403491037217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8449.8444 -8449.8444 -8514.7211 -8514.7211 251.07943 251.07943 23693.833 23693.833 -633.31067 -633.31067 60000 -8446.265 -8446.265 -8512.3267 -8512.3267 255.66578 255.66578 23686.934 23686.934 329.97799 329.97799 Loop time of 72.5108 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.142 hours/ns, 13.791 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.382 | 72.382 | 72.382 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026574 | 0.026574 | 0.026574 | 0.0 | 0.04 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.0909 | 0.0909 | 0.0909 | 0.0 | 0.13 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214884.0 ave 214884 max 214884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214884 Ave neighs/atom = 107.44200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849598611399, Press = -0.350994926037456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8446.265 -8446.265 -8512.3267 -8512.3267 255.66578 255.66578 23686.934 23686.934 329.97799 329.97799 61000 -8449.7829 -8449.7829 -8514.9504 -8514.9504 252.2049 252.2049 23699.851 23699.851 -1051.3512 -1051.3512 Loop time of 68.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.062 hours/ns, 14.573 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.492 | 68.492 | 68.492 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091426 | 0.091426 | 0.091426 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214758.0 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831831756692, Press = -0.0478742167131159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8449.7829 -8449.7829 -8514.9504 -8514.9504 252.2049 252.2049 23699.851 23699.851 -1051.3512 -1051.3512 62000 -8446.2023 -8446.2023 -8511.1613 -8511.1613 251.3981 251.3981 23654.748 23654.748 2794.2173 2794.2173 Loop time of 68.8076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.113 hours/ns, 14.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.679 | 68.679 | 68.679 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026565 | 0.026565 | 0.026565 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090301 | 0.090301 | 0.090301 | 0.0 | 0.13 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822736510854, Press = -0.47520231124512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8446.2023 -8446.2023 -8511.1613 -8511.1613 251.3981 251.3981 23654.748 23654.748 2794.2173 2794.2173 63000 -8449.187 -8449.187 -8511.8298 -8511.8298 242.43405 242.43405 23731.2 23731.2 -2887.7712 -2887.7712 Loop time of 68.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.258 ns/day, 19.082 hours/ns, 14.557 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.568 | 68.568 | 68.568 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026711 | 0.026711 | 0.026711 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.090518 | 0.090518 | 0.090518 | 0.0 | 0.13 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215050.0 ave 215050 max 215050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215050 Ave neighs/atom = 107.52500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790380217149, Press = -0.37779165124564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8449.187 -8449.187 -8511.8298 -8511.8298 242.43405 242.43405 23731.2 23731.2 -2887.7712 -2887.7712 64000 -8447.4469 -8447.4469 -8513.1441 -8513.1441 254.25513 254.25513 23662.599 23662.599 1979.0066 1979.0066 Loop time of 68.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.114 hours/ns, 14.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.683 | 68.683 | 68.683 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026678 | 0.026678 | 0.026678 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090397 | 0.090397 | 0.090397 | 0.0 | 0.13 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214218.0 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.782911102906, Press = 0.352966987719447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8447.4469 -8447.4469 -8513.1441 -8513.1441 254.25513 254.25513 23662.599 23662.599 1979.0066 1979.0066 65000 -8445.5855 -8445.5855 -8511.5949 -8511.5949 255.46297 255.46297 23708.3 23708.3 -981.42997 -981.42997 Loop time of 68.2739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.965 hours/ns, 14.647 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.144 | 68.144 | 68.144 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.092223 | 0.092223 | 0.092223 | 0.0 | 0.14 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215176.0 ave 215176 max 215176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215176 Ave neighs/atom = 107.58800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756885993432, Press = -0.748408151772503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8445.5855 -8445.5855 -8511.5949 -8511.5949 255.46297 255.46297 23708.3 23708.3 -981.42997 -981.42997 66000 -8447.8109 -8447.8109 -8513.3765 -8513.3765 253.74555 253.74555 23691.307 23691.307 -16.624108 -16.624108 Loop time of 68.6151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.487 | 68.487 | 68.487 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.091432 | 0.091432 | 0.091432 | 0.0 | 0.13 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214510.0 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.25500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790803987356, Press = 0.233142820185826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8447.8109 -8447.8109 -8513.3765 -8513.3765 253.74555 253.74555 23691.307 23691.307 -16.624108 -16.624108 67000 -8443.7028 -8443.7028 -8511.2239 -8511.2239 261.31385 261.31385 23697.03 23697.03 32.114313 32.114313 Loop time of 69.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.198 hours/ns, 14.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.985 | 68.985 | 68.985 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090808 | 0.090808 | 0.090808 | 0.0 | 0.13 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215078.0 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825427956868, Press = -0.539478970205084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8443.7028 -8443.7028 -8511.2239 -8511.2239 261.31385 261.31385 23697.03 23697.03 32.114313 32.114313 68000 -8446.9746 -8446.9746 -8513.593 -8513.593 257.81982 257.81982 23698.515 23698.515 -680.18701 -680.18701 Loop time of 68.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.058 hours/ns, 14.576 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.48 | 68.48 | 68.48 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.13 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214596.0 ave 214596 max 214596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214596 Ave neighs/atom = 107.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839252395691, Press = -0.139329641063283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8446.9746 -8446.9746 -8513.593 -8513.593 257.81982 257.81982 23698.515 23698.515 -680.18701 -680.18701 69000 -8445.7872 -8445.7872 -8512.5985 -8512.5985 258.56669 258.56669 23689.298 23689.298 179.01214 179.01214 Loop time of 68.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.143 hours/ns, 14.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.788 | 68.788 | 68.788 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026319 | 0.026319 | 0.026319 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090326 | 0.090326 | 0.090326 | 0.0 | 0.13 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214676.0 ave 214676 max 214676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214676 Ave neighs/atom = 107.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811446753878, Press = -0.39931676789885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8445.7872 -8445.7872 -8512.5985 -8512.5985 258.56669 258.56669 23689.298 23689.298 179.01214 179.01214 70000 -8448.5264 -8448.5264 -8513.8715 -8513.8715 252.89234 252.89234 23696.417 23696.417 -653.14799 -653.14799 Loop time of 68.8601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.128 hours/ns, 14.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.731 | 68.731 | 68.731 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.090656 | 0.090656 | 0.090656 | 0.0 | 0.13 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624.0 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.31200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.798848109565, Press = -0.295387066786674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8448.5264 -8448.5264 -8513.8715 -8513.8715 252.89234 252.89234 23696.417 23696.417 -653.14799 -653.14799 71000 -8448.704 -8448.704 -8514.1693 -8514.1693 253.35731 253.35731 23668.629 23668.629 1263.7204 1263.7204 Loop time of 68.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.109 hours/ns, 14.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.663 | 68.663 | 68.663 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090475 | 0.090475 | 0.090475 | 0.0 | 0.13 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728.0 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 107.36400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.805974191695, Press = -0.346796052893033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8448.704 -8448.704 -8514.1693 -8514.1693 253.35731 253.35731 23668.629 23668.629 1263.7204 1263.7204 72000 -8448.1377 -8448.1377 -8514.3964 -8514.3964 256.4278 256.4278 23721.73 23721.73 -2475.2421 -2475.2421 Loop time of 68.797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.110 hours/ns, 14.536 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.669 | 68.669 | 68.669 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026237 | 0.026237 | 0.026237 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090388 | 0.090388 | 0.090388 | 0.0 | 0.13 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776159683513, Press = -0.42286458832045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8448.1377 -8448.1377 -8514.3964 -8514.3964 256.4278 256.4278 23721.73 23721.73 -2475.2421 -2475.2421 73000 -8446.4846 -8446.4846 -8511.1466 -8511.1466 250.24843 250.24843 23655.126 23655.126 2748.1242 2748.1242 Loop time of 68.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.259 ns/day, 19.060 hours/ns, 14.574 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.488 | 68.488 | 68.488 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.09053 | 0.09053 | 0.09053 | 0.0 | 0.13 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214364.0 ave 214364 max 214364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214364 Ave neighs/atom = 107.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790191014844, Press = 0.147617817250961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8446.4846 -8446.4846 -8511.1466 -8511.1466 250.24843 250.24843 23655.126 23655.126 2748.1242 2748.1242 74000 -8448.134 -8448.134 -8512.5751 -8512.5751 249.39379 249.39379 23716.832 23716.832 -1857.3903 -1857.3903 Loop time of 68.5735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.260 ns/day, 19.048 hours/ns, 14.583 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.446 | 68.446 | 68.446 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09047 | 0.09047 | 0.09047 | 0.0 | 0.13 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215006.0 ave 215006 max 215006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215006 Ave neighs/atom = 107.50300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.794173508571, Press = -1.00658733940577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8448.134 -8448.134 -8512.5751 -8512.5751 249.39379 249.39379 23716.832 23716.832 -1857.3903 -1857.3903 75000 -8450.2432 -8450.2432 -8512.4921 -8512.4921 240.9098 240.9098 23680.791 23680.791 699.11884 699.11884 Loop time of 68.1293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.925 hours/ns, 14.678 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.001 | 68.001 | 68.001 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.090616 | 0.090616 | 0.090616 | 0.0 | 0.13 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214476.0 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.789522616749, Press = 0.335564879778486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8450.2432 -8450.2432 -8512.4921 -8512.4921 240.9098 240.9098 23680.791 23680.791 699.11884 699.11884 76000 -8446.9091 -8446.9091 -8511.6586 -8511.6586 250.58721 250.58721 23688.249 23688.249 253.29482 253.29482 Loop time of 68.8319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.703 | 68.703 | 68.703 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 0.04 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.090819 | 0.090819 | 0.090819 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215136.0 ave 215136 max 215136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215136 Ave neighs/atom = 107.56800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.766235060059, Press = -0.561171403409268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8446.9091 -8446.9091 -8511.6586 -8511.6586 250.58721 250.58721 23688.249 23688.249 253.29482 253.29482 77000 -8450.3241 -8450.3241 -8514.6368 -8514.6368 248.89682 248.89682 23697.672 23697.672 -838.52139 -838.52139 Loop time of 68.8323 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.703 | 68.703 | 68.703 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.09111 | 0.09111 | 0.09111 | 0.0 | 0.13 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214562.0 ave 214562 max 214562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214562 Ave neighs/atom = 107.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.749880469144, Press = -0.0710704174445591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8450.3241 -8450.3241 -8514.6368 -8514.6368 248.89682 248.89682 23697.672 23697.672 -838.52139 -838.52139 78000 -8447.1041 -8447.1041 -8512.9484 -8512.9484 254.82429 254.82429 23675.865 23675.865 945.94518 945.94518 Loop time of 69.2981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.249 hours/ns, 14.430 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.169 | 69.169 | 69.169 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.09108 | 0.09108 | 0.09108 | 0.0 | 0.13 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215092.0 ave 215092 max 215092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215092 Ave neighs/atom = 107.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.742973326713, Press = -0.261487711120199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8447.1041 -8447.1041 -8512.9484 -8512.9484 254.82429 254.82429 23675.865 23675.865 945.94518 945.94518 79000 -8446.6876 -8446.6876 -8511.5727 -8511.5727 251.11235 251.11235 23711.738 23711.738 -1363.4262 -1363.4262 Loop time of 69.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.200 hours/ns, 14.468 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.992 | 68.992 | 68.992 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091089 | 0.091089 | 0.091089 | 0.0 | 0.13 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214980.0 ave 214980 max 214980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214980 Ave neighs/atom = 107.49000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739274879693, Press = -0.608667632130619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8446.6876 -8446.6876 -8511.5727 -8511.5727 251.11235 251.11235 23711.738 23711.738 -1363.4262 -1363.4262 80000 -8447.7174 -8447.7174 -8513.6113 -8513.6113 255.01629 255.01629 23672.639 23672.639 1093.0964 1093.0964 Loop time of 68.8466 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.124 hours/ns, 14.525 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.719 | 68.719 | 68.719 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 0.04 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.090454 | 0.090454 | 0.090454 | 0.0 | 0.13 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214394.0 ave 214394 max 214394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214394 Ave neighs/atom = 107.19700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.753175684745, Press = 0.494842631620399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8447.7174 -8447.7174 -8513.6113 -8513.6113 255.01629 255.01629 23672.639 23672.639 1093.0964 1093.0964 81000 -8448.6527 -8448.6527 -8512.8178 -8512.8178 248.32531 248.32531 23692.188 23692.188 -287.33855 -287.33855 Loop time of 68.9766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.160 hours/ns, 14.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.849 | 68.849 | 68.849 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090552 | 0.090552 | 0.090552 | 0.0 | 0.13 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215192.0 ave 215192 max 215192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215192 Ave neighs/atom = 107.59600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.765528047193, Press = -1.07849790005748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8448.6527 -8448.6527 -8512.8178 -8512.8178 248.32531 248.32531 23692.188 23692.188 -287.33855 -287.33855 82000 -8449.0756 -8449.0756 -8513.3225 -8513.3225 248.64195 248.64195 23697.448 23697.448 -735.64462 -735.64462 Loop time of 69.1983 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.222 hours/ns, 14.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.07 | 69.07 | 69.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02649 | 0.02649 | 0.02649 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090899 | 0.090899 | 0.090899 | 0.0 | 0.13 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214744.0 ave 214744 max 214744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214744 Ave neighs/atom = 107.37200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.788005848596, Press = 0.474406711008344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8449.0756 -8449.0756 -8513.3225 -8513.3225 248.64195 248.64195 23697.448 23697.448 -735.64462 -735.64462 83000 -8446.9982 -8446.9982 -8514.2579 -8514.2579 260.3019 260.3019 23680.748 23680.748 533.08821 533.08821 Loop time of 68.8592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.255 ns/day, 19.128 hours/ns, 14.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.73 | 68.73 | 68.73 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 0.04 Output | 5.66e-05 | 5.66e-05 | 5.66e-05 | 0.0 | 0.00 Modify | 0.091136 | 0.091136 | 0.091136 | 0.0 | 0.13 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214700.0 ave 214700 max 214700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214700 Ave neighs/atom = 107.35000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.762330988153, Press = -0.721714863268008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8446.9982 -8446.9982 -8514.2579 -8514.2579 260.3019 260.3019 23680.748 23680.748 533.08821 533.08821 84000 -8449.9465 -8449.9465 -8512.6395 -8512.6395 242.62826 242.62826 23700.447 23700.447 -715.60684 -715.60684 Loop time of 69.2429 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.234 hours/ns, 14.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.114 | 69.114 | 69.114 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026411 | 0.026411 | 0.026411 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091382 | 0.091382 | 0.091382 | 0.0 | 0.13 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215328.0 ave 215328 max 215328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215328 Ave neighs/atom = 107.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.758678763162, Press = 0.0478487102489454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8449.9465 -8449.9465 -8512.6395 -8512.6395 242.62826 242.62826 23700.447 23700.447 -715.60684 -715.60684 85000 -8441.9595 -8441.9595 -8509.9916 -8509.9916 263.29121 263.29121 23685.662 23685.662 961.03863 961.03863 Loop time of 68.901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.139 hours/ns, 14.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.773 | 68.773 | 68.773 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02644 | 0.02644 | 0.02644 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.090738 | 0.090738 | 0.090738 | 0.0 | 0.13 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 107.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.780851622888, Press = -0.520270099082263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8441.9595 -8441.9595 -8509.9916 -8509.9916 263.29121 263.29121 23685.662 23685.662 961.03863 961.03863 86000 -8447.9658 -8447.9658 -8513.167 -8513.167 252.33567 252.33567 23702.114 23702.114 -913.71082 -913.71082 Loop time of 69.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.251 ns/day, 19.182 hours/ns, 14.481 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.928 | 68.928 | 68.928 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02626 | 0.02626 | 0.02626 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.090763 | 0.090763 | 0.090763 | 0.0 | 0.13 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214558.0 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 107.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.807605948036, Press = -0.286658875152781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8447.9658 -8447.9658 -8513.167 -8513.167 252.33567 252.33567 23702.114 23702.114 -913.71082 -913.71082 87000 -8443.8252 -8443.8252 -8510.289 -8510.289 257.22159 257.22159 23684.653 23684.653 992.635 992.635 Loop time of 68.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.267 ns/day, 18.935 hours/ns, 14.670 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.039 | 68.039 | 68.039 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089894 | 0.089894 | 0.089894 | 0.0 | 0.13 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214612.0 ave 214612 max 214612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214612 Ave neighs/atom = 107.30600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837470401595, Press = -0.025574729585077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8443.8252 -8443.8252 -8510.289 -8510.289 257.22159 257.22159 23684.653 23684.653 992.635 992.635 88000 -8447.5725 -8447.5725 -8513.3302 -8513.3302 254.48895 254.48895 23703.868 23703.868 -1001.2639 -1001.2639 Loop time of 65.9868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.330 hours/ns, 15.155 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.861 | 65.861 | 65.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088973 | 0.088973 | 0.088973 | 0.0 | 0.13 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214692.0 ave 214692 max 214692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214692 Ave neighs/atom = 107.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.852634754581, Press = -1.22825296958565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8447.5725 -8447.5725 -8513.3302 -8513.3302 254.48895 254.48895 23703.868 23703.868 -1001.2639 -1001.2639 89000 -8446.0935 -8446.0935 -8512.0405 -8512.0405 255.22177 255.22177 23697.653 23697.653 -231.86674 -231.86674 Loop time of 66.682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.296 ns/day, 18.523 hours/ns, 14.997 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.556 | 66.556 | 66.556 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089095 | 0.089095 | 0.089095 | 0.0 | 0.13 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214858.0 ave 214858 max 214858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214858 Ave neighs/atom = 107.42900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880315530998, Press = 0.886875986238635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8446.0935 -8446.0935 -8512.0405 -8512.0405 255.22177 255.22177 23697.653 23697.653 -231.86674 -231.86674 90000 -8448.0506 -8448.0506 -8512.6728 -8512.6728 250.09435 250.09435 23677.237 23677.237 925.95873 925.95873 Loop time of 66.0635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.938 | 65.938 | 65.938 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.089429 | 0.089429 | 0.089429 | 0.0 | 0.14 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844.0 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 107.42200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.889586303713, Press = -0.540507046920173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8448.0506 -8448.0506 -8512.6728 -8512.6728 250.09435 250.09435 23677.237 23677.237 925.95873 925.95873 91000 -8444.7374 -8444.7374 -8510.9471 -8510.9471 256.23832 256.23832 23705.072 23705.072 -736.07564 -736.07564 Loop time of 66.3822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.440 hours/ns, 15.064 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.256 | 66.256 | 66.256 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089354 | 0.089354 | 0.089354 | 0.0 | 0.13 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927814598816, Press = -0.157669851135699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8444.7374 -8444.7374 -8510.9471 -8510.9471 256.23832 256.23832 23705.072 23705.072 -736.07564 -736.07564 92000 -8447.6988 -8447.6988 -8512.3833 -8512.3833 250.33595 250.33595 23679.196 23679.196 752.38605 752.38605 Loop time of 66.2701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.408 hours/ns, 15.090 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.145 | 66.145 | 66.145 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025639 | 0.025639 | 0.025639 | 0.0 | 0.04 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.088835 | 0.088835 | 0.088835 | 0.0 | 0.13 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214524.0 ave 214524 max 214524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214524 Ave neighs/atom = 107.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919642390843, Press = -0.366000197400573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8447.6988 -8447.6988 -8512.3833 -8512.3833 250.33595 250.33595 23679.196 23679.196 752.38605 752.38605 93000 -8445.8617 -8445.8617 -8512.0032 -8512.0032 255.9744 255.9744 23709.133 23709.133 -1109.1192 -1109.1192 Loop time of 66.163 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.114 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.037 | 66.037 | 66.037 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025841 | 0.025841 | 0.025841 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.14 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215008.0 ave 215008 max 215008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215008 Ave neighs/atom = 107.50400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905430667231, Press = -0.0241636350245256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8445.8617 -8445.8617 -8512.0032 -8512.0032 255.9744 255.9744 23709.133 23709.133 -1109.1192 -1109.1192 94000 -8450.2259 -8450.2259 -8514.9071 -8514.9071 250.32279 250.32279 23666.41 23666.41 1264.1936 1264.1936 Loop time of 65.1462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.096 hours/ns, 15.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.022 | 65.022 | 65.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.13 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214760.0 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 107.38000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884771057811, Press = -0.334070590945709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8450.2259 -8450.2259 -8514.9071 -8514.9071 250.32279 250.32279 23666.41 23666.41 1264.1936 1264.1936 95000 -8447.2038 -8447.2038 -8513.768 -8513.768 257.61016 257.61016 23709.073 23709.073 -1505.4914 -1505.4914 Loop time of 65.2446 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.124 hours/ns, 15.327 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.121 | 65.121 | 65.121 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025653 | 0.025653 | 0.025653 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.087533 | 0.087533 | 0.087533 | 0.0 | 0.13 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215380.0 ave 215380 max 215380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215380 Ave neighs/atom = 107.69000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.875139502166, Press = -0.397531396812943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8447.2038 -8447.2038 -8513.768 -8513.768 257.61016 257.61016 23709.073 23709.073 -1505.4914 -1505.4914 96000 -8445.7549 -8445.7549 -8513.7526 -8513.7526 263.15802 263.15802 23676.067 23676.067 967.06495 967.06495 Loop time of 69.1279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.250 ns/day, 19.202 hours/ns, 14.466 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.981 | 68.981 | 68.981 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027387 | 0.027387 | 0.027387 | 0.0 | 0.04 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.10858 | 0.10858 | 0.10858 | 0.0 | 0.16 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861595179122, Press = -0.0138949304454305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8445.7549 -8445.7549 -8513.7526 -8513.7526 263.15802 263.15802 23676.067 23676.067 967.06495 967.06495 97000 -8448.4044 -8448.4044 -8512.2857 -8512.2857 247.22739 247.22739 23706.274 23706.274 -1107.7774 -1107.7774 Loop time of 87.6111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.336 hours/ns, 11.414 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.464 | 87.464 | 87.464 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044449 | 0.044449 | 0.044449 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091175 | 0.091175 | 0.091175 | 0.0 | 0.10 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867941195353, Press = -0.894969944896457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8448.4044 -8448.4044 -8512.2857 -8512.2857 247.22739 247.22739 23706.274 23706.274 -1107.7774 -1107.7774 98000 -8446.2106 -8446.2106 -8511.9952 -8511.9952 254.59337 254.59337 23690.454 23690.454 178.75256 178.75256 Loop time of 86.2757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.001 ns/day, 23.965 hours/ns, 11.591 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.038 | 86.038 | 86.038 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046513 | 0.046513 | 0.046513 | 0.0 | 0.05 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.1804 | 0.1804 | 0.1804 | 0.0 | 0.21 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214572.0 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892960088366, Press = 0.475959966797937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8446.2106 -8446.2106 -8511.9952 -8511.9952 254.59337 254.59337 23690.454 23690.454 178.75256 178.75256 99000 -8447.6817 -8447.6817 -8511.9245 -8511.9245 248.62626 248.62626 23669.044 23669.044 1688.4204 1688.4204 Loop time of 85.7325 on 1 procs for 1000 steps with 2000 atoms Performance: 1.008 ns/day, 23.815 hours/ns, 11.664 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.522 | 85.522 | 85.522 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 0.04 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.16752 | 0.16752 | 0.16752 | 0.0 | 0.20 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214912.0 ave 214912 max 214912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214912 Ave neighs/atom = 107.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908126599908, Press = -0.661332501079086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8447.6817 -8447.6817 -8511.9245 -8511.9245 248.62626 248.62626 23669.044 23669.044 1688.4204 1688.4204 100000 -8446.9672 -8446.9672 -8512.5767 -8512.5767 253.91551 253.91551 23717.28 23717.28 -1842.9302 -1842.9302 Loop time of 81.3353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.062 ns/day, 22.593 hours/ns, 12.295 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.167 | 81.167 | 81.167 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026637 | 0.026637 | 0.026637 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1311 | 0.1311 | 0.1311 | 0.0 | 0.16 Other | | 0.01093 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215156.0 ave 215156 max 215156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215156 Ave neighs/atom = 107.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921752783272, Press = -0.150104217326545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8446.9672 -8446.9672 -8512.5767 -8512.5767 253.91551 253.91551 23717.28 23717.28 -1842.9302 -1842.9302 101000 -8450.4979 -8450.4979 -8514.3848 -8514.3848 247.24887 247.24887 23661.513 23661.513 1844.3076 1844.3076 Loop time of 83.5166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.199 hours/ns, 11.974 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.366 | 83.366 | 83.366 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047099 | 0.047099 | 0.047099 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09201 | 0.09201 | 0.09201 | 0.0 | 0.11 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214554.0 ave 214554 max 214554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214554 Ave neighs/atom = 107.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897144724323, Press = -0.0604624912251251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8450.4979 -8450.4979 -8514.3848 -8514.3848 247.24887 247.24887 23661.513 23661.513 1844.3076 1844.3076 102000 -8448.5029 -8448.5029 -8513.1443 -8513.1443 250.16904 250.16904 23714.687 23714.687 -1881.4298 -1881.4298 Loop time of 81.88 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.744 hours/ns, 12.213 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.731 | 81.731 | 81.731 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026851 | 0.026851 | 0.026851 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.14 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215452.0 ave 215452 max 215452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215452 Ave neighs/atom = 107.72600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903696053494, Press = -0.584875672562786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8448.5029 -8448.5029 -8513.1443 -8513.1443 250.16904 250.16904 23714.687 23714.687 -1881.4298 -1881.4298 103000 -8443.7675 -8443.7675 -8511.2262 -8511.2262 261.07215 261.07215 23657.437 23657.437 2751.8819 2751.8819 Loop time of 84.6562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.516 hours/ns, 11.812 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.448 | 84.448 | 84.448 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046747 | 0.046747 | 0.046747 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.18 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486.0 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 107.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918898594273, Press = 0.76638914903809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8443.7675 -8443.7675 -8511.2262 -8511.2262 261.07215 261.07215 23657.437 23657.437 2751.8819 2751.8819 104000 -8446.627 -8446.627 -8513.7951 -8513.7951 259.94747 259.94747 23704.271 23704.271 -1101.1256 -1101.1256 Loop time of 88.5846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.975 ns/day, 24.607 hours/ns, 11.289 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.406 | 88.406 | 88.406 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.15 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215242.0 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 107.62100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92671842683, Press = -0.960292726291132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8446.627 -8446.627 -8513.7951 -8513.7951 259.94747 259.94747 23704.271 23704.271 -1101.1256 -1101.1256 105000 -8448.2124 -8448.2124 -8512.8696 -8512.8696 250.22977 250.22977 23693.409 23693.409 -247.23289 -247.23289 Loop time of 87.8605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.406 hours/ns, 11.382 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.668 | 87.668 | 87.668 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046477 | 0.046477 | 0.046477 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12041 | 0.12041 | 0.12041 | 0.0 | 0.14 Other | | 0.02552 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214512.0 ave 214512 max 214512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214512 Ave neighs/atom = 107.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931437207276, Press = 0.163277129366944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8448.2124 -8448.2124 -8512.8696 -8512.8696 250.22977 250.22977 23693.409 23693.409 -247.23289 -247.23289 106000 -8447.3913 -8447.3913 -8511.4547 -8511.4547 247.93199 247.93199 23677.692 23677.692 1043.2713 1043.2713 Loop time of 85.643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.790 hours/ns, 11.676 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.491 | 85.491 | 85.491 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.13 Other | | 0.0131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214794.0 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 107.39700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930337748099, Press = -0.354381861138966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8447.3913 -8447.3913 -8511.4547 -8511.4547 247.93199 247.93199 23677.692 23677.692 1043.2713 1043.2713 107000 -8446.4705 -8446.4705 -8513.8382 -8513.8382 260.7198 260.7198 23706.688 23706.688 -1196.178 -1196.178 Loop time of 88.1542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.487 hours/ns, 11.344 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.007 | 88.007 | 88.007 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046477 | 0.046477 | 0.046477 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089878 | 0.089878 | 0.089878 | 0.0 | 0.10 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214796.0 ave 214796 max 214796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214796 Ave neighs/atom = 107.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934177874786, Press = -0.0295208575913465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8446.4705 -8446.4705 -8513.8382 -8513.8382 260.7198 260.7198 23706.688 23706.688 -1196.178 -1196.178 108000 -8448.0856 -8448.0856 -8513.0357 -8513.0357 251.36336 251.36336 23649.087 23649.087 2954.074 2954.074 Loop time of 89.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 24.999 hours/ns, 11.112 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.868 | 89.868 | 89.868 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026445 | 0.026445 | 0.026445 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09052 | 0.09052 | 0.09052 | 0.0 | 0.10 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214544.0 ave 214544 max 214544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214544 Ave neighs/atom = 107.27200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.924426279002, Press = -0.54153868442917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8448.0856 -8448.0856 -8513.0357 -8513.0357 251.36336 251.36336 23649.087 23649.087 2954.074 2954.074 109000 -8449.6022 -8449.6022 -8514.2549 -8514.2549 250.2127 250.2127 23738.845 23738.845 -3736.8463 -3736.8463 Loop time of 90.4227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.956 ns/day, 25.117 hours/ns, 11.059 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.294 | 90.294 | 90.294 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090587 | 0.090587 | 0.090587 | 0.0 | 0.10 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215518.0 ave 215518 max 215518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215518 Ave neighs/atom = 107.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.9214138541, Press = -0.0906098004084848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8449.6022 -8449.6022 -8514.2549 -8514.2549 250.2127 250.2127 23738.845 23738.845 -3736.8463 -3736.8463 110000 -8446.7626 -8446.7626 -8511.6876 -8511.6876 251.26656 251.26656 23657.379 23657.379 2641.8199 2641.8199 Loop time of 88.7757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.660 hours/ns, 11.264 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.606 | 88.606 | 88.606 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.15 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214372.0 ave 214372 max 214372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214372 Ave neighs/atom = 107.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90478398587, Press = 0.0675200622214038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8446.7626 -8446.7626 -8511.6876 -8511.6876 251.26656 251.26656 23657.379 23657.379 2641.8199 2641.8199 111000 -8450.5775 -8450.5775 -8514.0716 -8514.0716 245.72891 245.72891 23704.313 23704.313 -1315.932 -1315.932 Loop time of 91.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.945 ns/day, 25.395 hours/ns, 10.938 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.234 | 91.234 | 91.234 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.14 Other | | 0.03116 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215240.0 ave 215240 max 215240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215240 Ave neighs/atom = 107.62000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.89067849637, Press = -0.521533967540774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8450.5775 -8450.5775 -8514.0716 -8514.0716 245.72891 245.72891 23704.313 23704.313 -1315.932 -1315.932 112000 -8447.9461 -8447.9461 -8514.4121 -8514.4121 257.23021 257.23021 23679.636 23679.636 546.73873 546.73873 Loop time of 86.8912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.994 ns/day, 24.136 hours/ns, 11.509 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.723 | 86.723 | 86.723 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026567 | 0.026567 | 0.026567 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.15 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214658.0 ave 214658 max 214658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214658 Ave neighs/atom = 107.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891405127331, Press = 0.377303808178154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8447.9461 -8447.9461 -8514.4121 -8514.4121 257.23021 257.23021 23679.636 23679.636 546.73873 546.73873 113000 -8445.2513 -8445.2513 -8511.3816 -8511.3816 255.93089 255.93089 23691.24 23691.24 246.8617 246.8617 Loop time of 86.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.042 hours/ns, 11.554 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.384 | 86.384 | 86.384 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.15 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215134.0 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.56700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898152182742, Press = -0.647280142278848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8445.2513 -8445.2513 -8511.3816 -8511.3816 255.93089 255.93089 23691.24 23691.24 246.8617 246.8617 114000 -8449.191 -8449.191 -8513.1216 -8513.1216 247.41819 247.41819 23703.261 23703.261 -1038.1207 -1038.1207 Loop time of 89.4595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.850 hours/ns, 11.178 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.294 | 89.294 | 89.294 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026393 | 0.026393 | 0.026393 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.14 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214770.0 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 107.38500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902731780183, Press = 0.152575942620609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8449.191 -8449.191 -8513.1216 -8513.1216 247.41819 247.41819 23703.261 23703.261 -1038.1207 -1038.1207 115000 -8444.0974 -8444.0974 -8511.459 -8511.459 260.69631 260.69631 23681.821 23681.821 1013.4006 1013.4006 Loop time of 87.0269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.174 hours/ns, 11.491 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.879 | 86.879 | 86.879 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.03 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918532653611, Press = -0.303127239585583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8444.0974 -8444.0974 -8511.459 -8511.459 260.69631 260.69631 23681.821 23681.821 1013.4006 1013.4006 116000 -8446.4995 -8446.4995 -8511.6769 -8511.6769 252.24321 252.24321 23716.764 23716.764 -1658.0088 -1658.0088 Loop time of 83.3753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.160 hours/ns, 11.994 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.225 | 83.225 | 83.225 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11229 | 0.11229 | 0.11229 | 0.0 | 0.13 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214898.0 ave 214898 max 214898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214898 Ave neighs/atom = 107.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921012823531, Press = -0.185862540400579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8446.4995 -8446.4995 -8511.6769 -8511.6769 252.24321 252.24321 23716.764 23716.764 -1658.0088 -1658.0088 117000 -8450.3251 -8450.3251 -8514.3647 -8514.3647 247.83966 247.83966 23669.927 23669.927 1077.41 1077.41 Loop time of 78.3975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.102 ns/day, 21.777 hours/ns, 12.756 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.25 | 78.25 | 78.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026452 | 0.026452 | 0.026452 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090391 | 0.090391 | 0.090391 | 0.0 | 0.12 Other | | 0.03094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214490.0 ave 214490 max 214490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214490 Ave neighs/atom = 107.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916504556595, Press = 0.126193570555123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8450.3251 -8450.3251 -8514.3647 -8514.3647 247.83966 247.83966 23669.927 23669.927 1077.41 1077.41 118000 -8445.9045 -8445.9045 -8511.0776 -8511.0776 252.22673 252.22673 23702.765 23702.765 -619.26889 -619.26889 Loop time of 77.9959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.666 hours/ns, 12.821 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.868 | 77.868 | 77.868 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 0.12 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215216.0 ave 215216 max 215216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215216 Ave neighs/atom = 107.60800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903258065913, Press = -0.304349359667727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8445.9045 -8445.9045 -8511.0776 -8511.0776 252.22673 252.22673 23702.765 23702.765 -619.26889 -619.26889 119000 -8444.7308 -8444.7308 -8511.4801 -8511.4801 258.32677 258.32677 23694.25 23694.25 -7.2396224 -7.2396224 Loop time of 81.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.627 hours/ns, 12.276 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.242 | 81.242 | 81.242 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052375 | 0.052375 | 0.052375 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15136 | 0.15136 | 0.15136 | 0.0 | 0.19 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214516.0 ave 214516 max 214516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214516 Ave neighs/atom = 107.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904246506111, Press = 0.0441175273728247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8444.7308 -8444.7308 -8511.4801 -8511.4801 258.32677 258.32677 23694.25 23694.25 -7.2396224 -7.2396224 120000 -8448.1361 -8448.1361 -8513.6971 -8513.6971 253.72787 253.72787 23681.448 23681.448 486.68402 486.68402 Loop time of 80.5102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.364 hours/ns, 12.421 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.335 | 80.335 | 80.335 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046609 | 0.046609 | 0.046609 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.11761 | 0.11761 | 0.11761 | 0.0 | 0.15 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214398.0 ave 214398 max 214398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214398 Ave neighs/atom = 107.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921336696652, Press = -0.445059764267745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8448.1361 -8448.1361 -8513.6971 -8513.6971 253.72787 253.72787 23681.448 23681.448 486.68402 486.68402 121000 -8444.735 -8444.735 -8511.0604 -8511.0604 256.68623 256.68623 23705.931 23705.931 -748.64691 -748.64691 Loop time of 80.4749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.354 hours/ns, 12.426 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.327 | 80.327 | 80.327 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 0.03 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.14 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215114.0 ave 215114 max 215114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215114 Ave neighs/atom = 107.55700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942362969564, Press = -0.158588833738214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8444.735 -8444.735 -8511.0604 -8511.0604 256.68623 256.68623 23705.931 23705.931 -748.64691 -748.64691 122000 -8446.399 -8446.399 -8511.6351 -8511.6351 252.47032 252.47032 23683.823 23683.823 704.66254 704.66254 Loop time of 80.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.342 hours/ns, 12.433 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.282 | 80.282 | 80.282 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 0.03 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.14 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214450.0 ave 214450 max 214450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214450 Ave neighs/atom = 107.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.943799119745, Press = -0.19536056515834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8446.399 -8446.399 -8511.6351 -8511.6351 252.47032 252.47032 23683.823 23683.823 704.66254 704.66254 123000 -8448.0055 -8448.0055 -8515.1075 -8515.1075 259.69169 259.69169 23704.158 23704.158 -1341.4418 -1341.4418 Loop time of 81.6944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.693 hours/ns, 12.241 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.567 | 81.567 | 81.567 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026583 | 0.026583 | 0.026583 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.090356 | 0.090356 | 0.090356 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214880.0 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 107.44000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961076164188, Press = -0.304991345940814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8448.0055 -8448.0055 -8515.1075 -8515.1075 259.69169 259.69169 23704.158 23704.158 -1341.4418 -1341.4418 124000 -8444.8652 -8444.8652 -8510.8845 -8510.8845 255.50146 255.50146 23677.244 23677.244 1287.1808 1287.1808 Loop time of 77.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.429 hours/ns, 12.963 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.015 | 77.015 | 77.015 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090504 | 0.090504 | 0.090504 | 0.0 | 0.12 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214712.0 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 107.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23690.8466491803 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0