# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 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 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5073 3103.5073 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 Loop time of 68.4442 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.012 hours/ns, 14.610 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.32 | 68.32 | 68.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 0.04 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.086002 | 0.086002 | 0.086002 | 0.0 | 0.13 Other | | 0.01162 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.487 -10430.487 -10519.103 -10519.103 342.95272 342.95272 28029.244 28029.244 1409.3777 1409.3777 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 Loop time of 67.631 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.786 hours/ns, 14.786 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.406 | 67.406 | 67.406 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 0.10 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.19 Other | | 0.03132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222378.0 ave 222378 max 222378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222378 Ave neighs/atom = 111.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.086 -10435.086 -10514.734 -10514.734 308.24802 308.24802 28054.474 28054.474 119.97806 119.97806 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 Loop time of 67.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.788 hours/ns, 14.785 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.45 | 67.45 | 67.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.19 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221838.0 ave 221838 max 221838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221838 Ave neighs/atom = 110.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.002 -10434.002 -10513.77 -10513.77 308.70949 308.70949 28079.402 28079.402 -1327.641 -1327.641 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 Loop time of 63.7207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.693 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.532 | 63.532 | 63.532 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.15153 | 0.15153 | 0.15153 | 0.0 | 0.24 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221510.0 ave 221510 max 221510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221510 Ave neighs/atom = 110.75500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.64 -10433.64 -10513.992 -10513.992 310.97131 310.97131 28074.124 28074.124 -686.51937 -686.51937 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 Loop time of 66.2948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.415 hours/ns, 15.084 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.17 | 66.17 | 66.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.086819 | 0.086819 | 0.086819 | 0.0 | 0.13 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221830.0 ave 221830 max 221830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221830 Ave neighs/atom = 110.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.269527024188, Press = -211.389839718679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10432.335 -10432.335 -10516.603 -10516.603 326.1258 326.1258 28074.347 28074.347 -781.89771 -781.89771 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 Loop time of 65.4419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.178 hours/ns, 15.281 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.311 | 65.311 | 65.311 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092154 | 0.092154 | 0.092154 | 0.0 | 0.14 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222022.0 ave 222022 max 222022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222022 Ave neighs/atom = 111.01100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.226995161631, Press = -53.6556370764484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10432.993 -10432.993 -10514.536 -10514.536 315.57816 315.57816 28065.559 28065.559 -312.45779 -312.45779 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 Loop time of 65.3249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.323 ns/day, 18.146 hours/ns, 15.308 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.197 | 65.197 | 65.197 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089982 | 0.089982 | 0.089982 | 0.0 | 0.14 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221682.0 ave 221682 max 221682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221682 Ave neighs/atom = 110.84100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.824750214877, Press = -31.1038593210698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.333 -10434.333 -10509.712 -10509.712 291.72296 291.72296 28012.801 28012.801 2520.5841 2520.5841 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 Loop time of 63.6271 on 1 procs for 1000 steps with 2000 atoms Performance: 1.358 ns/day, 17.674 hours/ns, 15.717 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.455 | 63.455 | 63.455 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.21 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221590.0 ave 221590 max 221590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221590 Ave neighs/atom = 110.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.560211052798, Press = 2.23017260485155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10434.762 -10434.762 -10513.02 -10513.02 302.8638 302.8638 28019.053 28019.053 1826.6899 1826.6899 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11062 308.11062 28041.755 28041.755 1111.7264 1111.7264 Loop time of 65.8086 on 1 procs for 1000 steps with 2000 atoms Performance: 1.313 ns/day, 18.280 hours/ns, 15.196 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.68 | 65.68 | 65.68 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026535 | 0.026535 | 0.026535 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090675 | 0.090675 | 0.090675 | 0.0 | 0.14 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868.0 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.361984954802, Press = 7.26335626154841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10432.771 -10432.771 -10512.384 -10512.384 308.11062 308.11062 28041.755 28041.755 1111.7264 1111.7264 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30796 309.30796 28049.249 28049.249 437.22827 437.22827 Loop time of 64.038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.349 ns/day, 17.788 hours/ns, 15.616 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.889 | 63.889 | 63.889 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11172 | 0.11172 | 0.11172 | 0.0 | 0.17 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221774.0 ave 221774 max 221774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221774 Ave neighs/atom = 110.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.44108762453, Press = 7.43358399875801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10433.783 -10433.783 -10513.706 -10513.706 309.30796 309.30796 28049.249 28049.249 437.22827 437.22827 11000 -10435.269 -10435.269 -10514.953 -10514.953 308.38514 308.38514 28066.249 28066.249 -703.74235 -703.74235 Loop time of 66.1738 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.382 hours/ns, 15.112 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.045 | 66.045 | 66.045 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.04 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.090947 | 0.090947 | 0.090947 | 0.0 | 0.14 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221862.0 ave 221862 max 221862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221862 Ave neighs/atom = 110.93100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.543776316335, Press = 5.95325729108613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10435.269 -10435.269 -10514.953 -10514.953 308.38514 308.38514 28066.249 28066.249 -703.74235 -703.74235 12000 -10434.93 -10434.93 -10513.07 -10513.07 302.40869 302.40869 28078.902 28078.902 -1179.3198 -1179.3198 Loop time of 62.9712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.492 hours/ns, 15.880 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.783 | 62.783 | 62.783 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.15055 | 0.15055 | 0.15055 | 0.0 | 0.24 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221858.0 ave 221858 max 221858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221858 Ave neighs/atom = 110.92900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.465538000308, Press = 3.47158807883924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10434.93 -10434.93 -10513.07 -10513.07 302.40869 302.40869 28078.902 28078.902 -1179.3198 -1179.3198 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50256 319.50256 28082.955 28082.955 -1814.9955 -1814.9955 Loop time of 65.4583 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.277 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.3 | 65.3 | 65.3 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026359 | 0.026359 | 0.026359 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.18 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221606.0 ave 221606 max 221606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221606 Ave neighs/atom = 110.80300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.537212162451, Press = -0.133051711200659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10434.5 -10434.5 -10517.057 -10517.057 319.50256 319.50256 28082.955 28082.955 -1814.9955 -1814.9955 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.9106 308.9106 28085.507 28085.507 -1413.0946 -1413.0946 Loop time of 65.4944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.319 ns/day, 18.193 hours/ns, 15.268 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.364 | 65.364 | 65.364 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.091762 | 0.091762 | 0.091762 | 0.0 | 0.14 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834.0 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.700235001322, Press = -5.50073434633158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10431.84 -10431.84 -10511.66 -10511.66 308.9106 308.9106 28085.507 28085.507 -1413.0946 -1413.0946 15000 -10431.823 -10431.823 -10513.796 -10513.796 317.24037 317.24037 28043.262 28043.262 714.88672 714.88672 Loop time of 65.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.100 hours/ns, 15.347 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.971 | 64.971 | 64.971 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046466 | 0.046466 | 0.046466 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.20 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221668.0 ave 221668 max 221668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221668 Ave neighs/atom = 110.83400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.709565581969, Press = -7.11970690648753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10431.823 -10431.823 -10513.796 -10513.796 317.24037 317.24037 28043.262 28043.262 714.88672 714.88672 16000 -10432.562 -10432.562 -10515.89 -10515.89 322.48605 322.48605 28021.553 28021.553 1872.8928 1872.8928 Loop time of 64.6166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.949 hours/ns, 15.476 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.469 | 64.469 | 64.469 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046536 | 0.046536 | 0.046536 | 0.0 | 0.07 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.08974 | 0.08974 | 0.08974 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221774.0 ave 221774 max 221774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221774 Ave neighs/atom = 110.88700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694721439107, Press = -1.93624812330368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10432.562 -10432.562 -10515.89 -10515.89 322.48605 322.48605 28021.553 28021.553 1872.8928 1872.8928 17000 -10435.568 -10435.568 -10517.344 -10517.344 316.48171 316.48171 28017.854 28017.854 1818.6575 1818.6575 Loop time of 64.9903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.053 hours/ns, 15.387 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.841 | 64.841 | 64.841 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.17 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221944.0 ave 221944 max 221944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221944 Ave neighs/atom = 110.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.75864755049, Press = 1.43682157533174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10435.568 -10435.568 -10517.344 -10517.344 316.48171 316.48171 28017.854 28017.854 1818.6575 1818.6575 18000 -10432.967 -10432.967 -10514.164 -10514.164 314.24053 314.24053 28035.783 28035.783 1342.4733 1342.4733 Loop time of 60.7413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.873 hours/ns, 16.463 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.573 | 60.573 | 60.573 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.13044 | 0.13044 | 0.13044 | 0.0 | 0.21 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222094.0 ave 222094 max 222094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222094 Ave neighs/atom = 111.04700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.608021255397, Press = 3.40488590827617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10432.967 -10432.967 -10514.164 -10514.164 314.24053 314.24053 28035.783 28035.783 1342.4733 1342.4733 19000 -10436.493 -10436.493 -10517.078 -10517.078 311.87322 311.87322 28048.926 28048.926 253.94806 253.94806 Loop time of 60.0558 on 1 procs for 1000 steps with 2000 atoms Performance: 1.439 ns/day, 16.682 hours/ns, 16.651 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.926 | 59.926 | 59.926 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.092208 | 0.092208 | 0.092208 | 0.0 | 0.15 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221966.0 ave 221966 max 221966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221966 Ave neighs/atom = 110.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.575643449488, Press = 3.95319564548318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10436.493 -10436.493 -10517.078 -10517.078 311.87322 311.87322 28048.926 28048.926 253.94806 253.94806 20000 -10433.695 -10433.695 -10514.605 -10514.605 313.12809 313.12809 28081.389 28081.389 -1316.9332 -1316.9332 Loop time of 59.9035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.442 ns/day, 16.640 hours/ns, 16.694 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.715 | 59.715 | 59.715 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046383 | 0.046383 | 0.046383 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 0.22 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221966.0 ave 221966 max 221966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221966 Ave neighs/atom = 110.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.438328228005, Press = 3.10981809613769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10433.695 -10433.695 -10514.605 -10514.605 313.12809 313.12809 28081.389 28081.389 -1316.9332 -1316.9332 21000 -10436.513 -10436.513 -10516.144 -10516.144 308.17845 308.17845 28117.422 28117.422 -3442.4045 -3442.4045 Loop time of 58.2046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.168 hours/ns, 17.181 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.056 | 58.056 | 58.056 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026735 | 0.026735 | 0.026735 | 0.0 | 0.05 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.19 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221686.0 ave 221686 max 221686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221686 Ave neighs/atom = 110.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.510141508756, Press = 0.0693636896757737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10436.513 -10436.513 -10516.144 -10516.144 308.17845 308.17845 28117.422 28117.422 -3442.4045 -3442.4045 22000 -10432.53 -10432.53 -10515.351 -10515.351 320.52837 320.52837 28108.691 28108.691 -2814.225 -2814.225 Loop time of 54.0191 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.005 hours/ns, 18.512 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.891 | 53.891 | 53.891 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026257 | 0.026257 | 0.026257 | 0.0 | 0.05 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.090382 | 0.090382 | 0.090382 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221776.0 ave 221776 max 221776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221776 Ave neighs/atom = 110.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.314225454645, Press = -2.20641603401713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10432.53 -10432.53 -10515.351 -10515.351 320.52837 320.52837 28108.691 28108.691 -2814.225 -2814.225 23000 -10435.867 -10435.867 -10514.502 -10514.502 304.32649 304.32649 28061.425 28061.425 -294.79034 -294.79034 Loop time of 54.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.596 ns/day, 15.036 hours/ns, 18.474 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.981 | 53.981 | 53.981 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11042 | 0.11042 | 0.11042 | 0.0 | 0.20 Other | | 0.01216 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221730.0 ave 221730 max 221730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221730 Ave neighs/atom = 110.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.383311493679, Press = -1.46473442065624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10435.867 -10435.867 -10514.502 -10514.502 304.32649 304.32649 28061.425 28061.425 -294.79034 -294.79034 24000 -10432.469 -10432.469 -10514.073 -10514.073 315.81924 315.81924 28053.492 28053.492 284.08472 284.08472 Loop time of 55.3083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.562 ns/day, 15.363 hours/ns, 18.080 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.18 | 55.18 | 55.18 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026366 | 0.026366 | 0.026366 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090497 | 0.090497 | 0.090497 | 0.0 | 0.16 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221798.0 ave 221798 max 221798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221798 Ave neighs/atom = 110.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.392840489314, Press = -0.594505219271634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10432.469 -10432.469 -10514.073 -10514.073 315.81924 315.81924 28053.492 28053.492 284.08472 284.08472 25000 -10435.61 -10435.61 -10516.278 -10516.278 312.19567 312.19567 28037.334 28037.334 1084.8224 1084.8224 Loop time of 54.9158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.573 ns/day, 15.254 hours/ns, 18.210 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.787 | 54.787 | 54.787 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091381 | 0.091381 | 0.091381 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221906.0 ave 221906 max 221906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221906 Ave neighs/atom = 110.95300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.340506675673, Press = -0.586411276667256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10435.61 -10435.61 -10516.278 -10516.278 312.19567 312.19567 28037.334 28037.334 1084.8224 1084.8224 26000 -10432.496 -10432.496 -10516.586 -10516.586 325.43796 325.43796 28018.538 28018.538 2202.5654 2202.5654 Loop time of 55.3778 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.383 hours/ns, 18.058 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.247 | 55.247 | 55.247 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.093114 | 0.093114 | 0.093114 | 0.0 | 0.17 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222076.0 ave 222076 max 222076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222076 Ave neighs/atom = 111.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.251109694264, Press = 0.799232850742184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10432.496 -10432.496 -10516.586 -10516.586 325.43796 325.43796 28018.538 28018.538 2202.5654 2202.5654 27000 -10436.32 -10436.32 -10518.331 -10518.331 317.39168 317.39168 28004.688 28004.688 2468.1175 2468.1175 Loop time of 55.6227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.553 ns/day, 15.451 hours/ns, 17.978 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.484 | 55.484 | 55.484 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.18 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222198.0 ave 222198 max 222198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222198 Ave neighs/atom = 111.09900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.218582305313, Press = 3.14323757967348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10436.32 -10436.32 -10518.331 -10518.331 317.39168 317.39168 28004.688 28004.688 2468.1175 2468.1175 28000 -10432.59 -10432.59 -10512.87 -10512.87 310.69102 310.69102 28034.063 28034.063 1297.9166 1297.9166 Loop time of 54.3858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.387 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.258 | 54.258 | 54.258 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.090216 | 0.090216 | 0.090216 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222314.0 ave 222314 max 222314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222314 Ave neighs/atom = 111.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.169251631308, Press = 7.63176106897663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10432.59 -10432.59 -10512.87 -10512.87 310.69102 310.69102 28034.063 28034.063 1297.9166 1297.9166 29000 -10433.444 -10433.444 -10514.528 -10514.528 313.80382 313.80382 28078.163 28078.163 -1045.9317 -1045.9317 Loop time of 54.1156 on 1 procs for 1000 steps with 2000 atoms Performance: 1.597 ns/day, 15.032 hours/ns, 18.479 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.985 | 53.985 | 53.985 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.092259 | 0.092259 | 0.092259 | 0.0 | 0.17 Other | | 0.01199 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222006.0 ave 222006 max 222006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222006 Ave neighs/atom = 111.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.209269295396, Press = 3.25647749800512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10433.444 -10433.444 -10514.528 -10514.528 313.80382 313.80382 28078.163 28078.163 -1045.9317 -1045.9317 30000 -10434.45 -10434.45 -10515.567 -10515.567 313.93344 313.93344 28083.909 28083.909 -1549.0401 -1549.0401 Loop time of 54.8055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.576 ns/day, 15.224 hours/ns, 18.246 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.675 | 54.675 | 54.675 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.05 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.092283 | 0.092283 | 0.092283 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221890.0 ave 221890 max 221890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221890 Ave neighs/atom = 110.94500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.376231483244, Press = 0.861217348529179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10434.45 -10434.45 -10515.567 -10515.567 313.93344 313.93344 28083.909 28083.909 -1549.0401 -1549.0401 31000 -10433.198 -10433.198 -10513.452 -10513.452 310.59011 310.59011 28076.933 28076.933 -1009.4162 -1009.4162 Loop time of 55.2957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.563 ns/day, 15.360 hours/ns, 18.085 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.167 | 55.167 | 55.167 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02646 | 0.02646 | 0.02646 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090746 | 0.090746 | 0.090746 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221884.0 ave 221884 max 221884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221884 Ave neighs/atom = 110.94200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.413353987528, Press = -0.346226964651291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10433.198 -10433.198 -10513.452 -10513.452 310.59011 310.59011 28076.933 28076.933 -1009.4162 -1009.4162 32000 -10436.391 -10436.391 -10516.913 -10516.913 311.62774 311.62774 28058.431 28058.431 -309.61979 -309.61979 Loop time of 54.4971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.138 hours/ns, 18.350 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.368 | 54.368 | 54.368 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.091504 | 0.091504 | 0.091504 | 0.0 | 0.17 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221696.0 ave 221696 max 221696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221696 Ave neighs/atom = 110.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.409566984494, Press = -0.788779810484646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10436.391 -10436.391 -10516.913 -10516.913 311.62774 311.62774 28058.431 28058.431 -309.61979 -309.61979 33000 -10430.288 -10430.288 -10514.704 -10514.704 326.70086 326.70086 28021.227 28021.227 2142.5863 2142.5863 Loop time of 52.1823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.495 hours/ns, 19.164 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.054 | 52.054 | 52.054 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090604 | 0.090604 | 0.090604 | 0.0 | 0.17 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222076.0 ave 222076 max 222076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222076 Ave neighs/atom = 111.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.379775944004, Press = -1.78024530506666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10430.288 -10430.288 -10514.704 -10514.704 326.70086 326.70086 28021.227 28021.227 2142.5863 2142.5863 34000 -10433.99 -10433.99 -10514.5 -10514.5 311.58107 311.58107 27994.427 27994.427 3505.3911 3505.3911 Loop time of 51.2994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.684 ns/day, 14.250 hours/ns, 19.493 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.172 | 51.172 | 51.172 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026209 | 0.026209 | 0.026209 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.089816 | 0.089816 | 0.089816 | 0.0 | 0.18 Other | | 0.01127 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222070.0 ave 222070 max 222070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222070 Ave neighs/atom = 111.03500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.447346233141, Press = 0.646325892727013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10433.99 -10433.99 -10514.5 -10514.5 311.58107 311.58107 27994.427 27994.427 3505.3911 3505.3911 35000 -10430.698 -10430.698 -10513.403 -10513.403 320.07809 320.07809 28046.716 28046.716 652.60731 652.60731 Loop time of 51.2186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.092 | 51.092 | 51.092 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089862 | 0.089862 | 0.089862 | 0.0 | 0.18 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222140.0 ave 222140 max 222140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222140 Ave neighs/atom = 111.07000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.540467783465, Press = 1.69965417055376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10430.698 -10430.698 -10513.403 -10513.403 320.07809 320.07809 28046.716 28046.716 652.60731 652.60731 36000 -10433.928 -10433.928 -10516.131 -10516.131 318.13602 318.13602 28057.717 28057.717 -141.22524 -141.22524 Loop time of 51.1014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.691 ns/day, 14.195 hours/ns, 19.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.974 | 50.974 | 50.974 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026108 | 0.026108 | 0.026108 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.18 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221800.0 ave 221800 max 221800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221800 Ave neighs/atom = 110.90000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.569709733712, Press = 1.58449689618105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10433.928 -10433.928 -10516.131 -10516.131 318.13602 318.13602 28057.717 28057.717 -141.22524 -141.22524 37000 -10431.797 -10431.797 -10514.012 -10514.012 318.18112 318.18112 28080.838 28080.838 -1224.1005 -1224.1005 Loop time of 51.2812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.154 | 51.154 | 51.154 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090213 | 0.090213 | 0.090213 | 0.0 | 0.18 Other | | 0.0113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221998.0 ave 221998 max 221998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221998 Ave neighs/atom = 110.99900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.524384609658, Press = 1.74738854228156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10431.797 -10431.797 -10514.012 -10514.012 318.18112 318.18112 28080.838 28080.838 -1224.1005 -1224.1005 38000 -10434.63 -10434.63 -10514.76 -10514.76 310.11267 310.11267 28106.345 28106.345 -2695.8543 -2695.8543 Loop time of 50.845 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.668 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.718 | 50.718 | 50.718 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089525 | 0.089525 | 0.089525 | 0.0 | 0.18 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221730.0 ave 221730 max 221730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221730 Ave neighs/atom = 110.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.572700927895, Press = 0.525430867951801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10434.63 -10434.63 -10514.76 -10514.76 310.11267 310.11267 28106.345 28106.345 -2695.8543 -2695.8543 39000 -10432.288 -10432.288 -10512.875 -10512.875 311.8803 311.8803 28108.544 28108.544 -2550.3034 -2550.3034 Loop time of 51.3873 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.274 hours/ns, 19.460 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.255 | 51.255 | 51.255 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031404 | 0.031404 | 0.031404 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.090111 | 0.090111 | 0.090111 | 0.0 | 0.18 Other | | 0.01123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221728.0 ave 221728 max 221728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221728 Ave neighs/atom = 110.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.533109582797, Press = -1.25777575843754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10432.288 -10432.288 -10512.875 -10512.875 311.8803 311.8803 28108.544 28108.544 -2550.3034 -2550.3034 40000 -10433.243 -10433.243 -10514.545 -10514.545 314.64678 314.64678 28062.264 28062.264 -271.90337 -271.90337 Loop time of 51.6 on 1 procs for 1000 steps with 2000 atoms Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.471 | 51.471 | 51.471 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090948 | 0.090948 | 0.090948 | 0.0 | 0.18 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221724.0 ave 221724 max 221724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221724 Ave neighs/atom = 110.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.542200365316, Press = -0.324059654715464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10433.243 -10433.243 -10514.545 -10514.545 314.64678 314.64678 28062.264 28062.264 -271.90337 -271.90337 41000 -10429.201 -10429.201 -10510.626 -10510.626 315.12545 315.12545 28050.591 28050.591 776.66096 776.66096 Loop time of 51.2701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.685 ns/day, 14.242 hours/ns, 19.505 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.143 | 51.143 | 51.143 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090264 | 0.090264 | 0.090264 | 0.0 | 0.18 Other | | 0.01122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221932.0 ave 221932 max 221932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221932 Ave neighs/atom = 110.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.650604084988, Press = 0.379293160169808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10429.201 -10429.201 -10510.626 -10510.626 315.12545 315.12545 28050.591 28050.591 776.66096 776.66096 42000 -10434.181 -10434.181 -10516.079 -10516.079 316.95264 316.95264 28042.833 28042.833 540.16389 540.16389 Loop time of 51.5046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.678 ns/day, 14.307 hours/ns, 19.416 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.377 | 51.377 | 51.377 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.090264 | 0.090264 | 0.090264 | 0.0 | 0.18 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221756.0 ave 221756 max 221756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221756 Ave neighs/atom = 110.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710224977905, Press = 0.842102963735159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10434.181 -10434.181 -10516.079 -10516.079 316.95264 316.95264 28042.833 28042.833 540.16389 540.16389 43000 -10432.736 -10432.736 -10513.728 -10513.728 313.44662 313.44662 28037.066 28037.066 1189.5755 1189.5755 Loop time of 51.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 1.693 ns/day, 14.172 hours/ns, 19.601 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.891 | 50.891 | 50.891 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026556 | 0.026556 | 0.026556 | 0.0 | 0.05 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.090405 | 0.090405 | 0.090405 | 0.0 | 0.18 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221856.0 ave 221856 max 221856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221856 Ave neighs/atom = 110.92800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712752055124, Press = 1.61363235833857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10432.736 -10432.736 -10513.728 -10513.728 313.44662 313.44662 28037.066 28037.066 1189.5755 1189.5755 44000 -10433.601 -10433.601 -10514.461 -10514.461 312.93641 312.93641 28058.683 28058.683 -96.93674 -96.93674 Loop time of 51.746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.374 hours/ns, 19.325 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.618 | 51.618 | 51.618 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 0.05 Output | 6.76e-05 | 6.76e-05 | 6.76e-05 | 0.0 | 0.00 Modify | 0.090772 | 0.090772 | 0.090772 | 0.0 | 0.18 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221868.0 ave 221868 max 221868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221868 Ave neighs/atom = 110.93400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739290852829, Press = 2.17685750793083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10433.601 -10433.601 -10514.461 -10514.461 312.93641 312.93641 28058.683 28058.683 -96.93674 -96.93674 45000 -10436.372 -10436.372 -10516.679 -10516.679 310.79639 310.79639 28091.339 28091.339 -2075.1396 -2075.1396 Loop time of 51.1537 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.209 hours/ns, 19.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.026 | 51.026 | 51.026 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090129 | 0.090129 | 0.090129 | 0.0 | 0.18 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221870.0 ave 221870 max 221870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221870 Ave neighs/atom = 110.93500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.674040144478, Press = 1.64518539043997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10436.372 -10436.372 -10516.679 -10516.679 310.79639 310.79639 28091.339 28091.339 -2075.1396 -2075.1396 46000 -10433.044 -10433.044 -10513.533 -10513.533 311.49756 311.49756 28097.412 28097.412 -2110.2179 -2110.2179 Loop time of 51.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.238 hours/ns, 19.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.128 | 51.128 | 51.128 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.092981 | 0.092981 | 0.092981 | 0.0 | 0.18 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221826.0 ave 221826 max 221826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221826 Ave neighs/atom = 110.91300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.654659578694, Press = 0.468426746211482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10433.044 -10433.044 -10513.533 -10513.533 311.49756 311.49756 28097.412 28097.412 -2110.2179 -2110.2179 47000 -10435.687 -10435.687 -10517.127 -10517.127 315.18448 315.18448 28064.707 28064.707 -558.75751 -558.75751 Loop time of 51.4083 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.280 hours/ns, 19.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.281 | 51.281 | 51.281 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089772 | 0.089772 | 0.089772 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221674.0 ave 221674 max 221674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221674 Ave neighs/atom = 110.83700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.601791926645, Press = 0.267268830200235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10435.687 -10435.687 -10517.127 -10517.127 315.18448 315.18448 28064.707 28064.707 -558.75751 -558.75751 48000 -10435.816 -10435.816 -10514.04 -10514.04 302.73326 302.73326 28050.099 28050.099 445.21112 445.21112 Loop time of 51.453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.679 ns/day, 14.293 hours/ns, 19.435 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.325 | 51.325 | 51.325 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02623 | 0.02623 | 0.02623 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090601 | 0.090601 | 0.090601 | 0.0 | 0.18 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221912.0 ave 221912 max 221912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221912 Ave neighs/atom = 110.95600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.60531301268, Press = 0.421116215890894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10435.816 -10435.816 -10514.04 -10514.04 302.73326 302.73326 28050.099 28050.099 445.21112 445.21112 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 Loop time of 51.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.316 hours/ns, 19.403 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.411 | 51.411 | 51.411 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.090385 | 0.090385 | 0.090385 | 0.0 | 0.18 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221770.0 ave 221770 max 221770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221770 Ave neighs/atom = 110.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.628437298849, Press = 0.622602570780258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10435.705 -10435.705 -10515.763 -10515.763 309.8341 309.8341 28054.697 28054.697 -53.218793 -53.218793 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 Loop time of 51.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.368 hours/ns, 19.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.596 | 51.596 | 51.596 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090655 | 0.090655 | 0.090655 | 0.0 | 0.18 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221866.0 ave 221866 max 221866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221866 Ave neighs/atom = 110.93300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68543606527, Press = 0.72874654040379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10432.161 -10432.161 -10514.625 -10514.625 319.14395 319.14395 28061.726 28061.726 -271.98834 -271.98834 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 Loop time of 51.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.311 hours/ns, 19.410 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.392 | 51.392 | 51.392 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02615 | 0.02615 | 0.02615 | 0.0 | 0.05 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.09065 | 0.09065 | 0.09065 | 0.0 | 0.18 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718328559172, Press = 0.605164474911174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10433.042 -10433.042 -10513.205 -10513.205 310.23817 310.23817 28073.489 28073.489 -761.31225 -761.31225 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 Loop time of 51.5423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.412 | 51.412 | 51.412 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.092941 | 0.092941 | 0.092941 | 0.0 | 0.18 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221802.0 ave 221802 max 221802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221802 Ave neighs/atom = 110.90100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778729102907, Press = -0.100411708838009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10435.42 -10435.42 -10515.336 -10515.336 309.283 309.283 28085.105 28085.105 -1753.126 -1753.126 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 Loop time of 51.194 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.534 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.065 | 51.065 | 51.065 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.09165 | 0.09165 | 0.09165 | 0.0 | 0.18 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221750.0 ave 221750 max 221750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221750 Ave neighs/atom = 110.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.779266085571, Press = -0.859958867949991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10432.325 -10432.325 -10515.074 -10515.074 320.24648 320.24648 28075.451 28075.451 -1098.4395 -1098.4395 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 Loop time of 49.1752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.660 hours/ns, 20.335 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.051 | 49.051 | 49.051 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08798 | 0.08798 | 0.08798 | 0.0 | 0.18 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746791408598, Press = -1.22147963374252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10436.848 -10436.848 -10515.783 -10515.783 305.48521 305.48521 28030.625 28030.625 1107.0596 1107.0596 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 Loop time of 49.5091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.753 hours/ns, 20.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.383 | 49.383 | 49.383 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025878 | 0.025878 | 0.025878 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.088956 | 0.088956 | 0.088956 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222074.0 ave 222074 max 222074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222074 Ave neighs/atom = 111.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732925330227, Press = -0.114377055040762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10431.403 -10431.403 -10512.374 -10512.374 313.36713 313.36713 28018.912 28018.912 2268.7834 2268.7834 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 Loop time of 49.0653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.629 hours/ns, 20.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.941 | 48.941 | 48.941 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.088059 | 0.088059 | 0.088059 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221952.0 ave 221952 max 221952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221952 Ave neighs/atom = 110.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769402344268, Press = 0.601499279924481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10434.556 -10434.556 -10514.131 -10514.131 307.96283 307.96283 28031.296 28031.296 1427.9227 1427.9227 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 Loop time of 49.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.741 ns/day, 13.784 hours/ns, 20.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.493 | 49.493 | 49.493 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025426 | 0.025426 | 0.025426 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091679 | 0.091679 | 0.091679 | 0.0 | 0.18 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221910.0 ave 221910 max 221910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221910 Ave neighs/atom = 110.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748518637482, Press = 0.822437469330009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10433.482 -10433.482 -10514.241 -10514.241 312.5451 312.5451 28047.181 28047.181 475.61059 475.61059 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 Loop time of 49.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.757 hours/ns, 20.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.402 | 49.402 | 49.402 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088448 | 0.088448 | 0.088448 | 0.0 | 0.18 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221746.0 ave 221746 max 221746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221746 Ave neighs/atom = 110.87300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.735185862112, Press = 0.755760376434309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10437.723 -10437.723 -10518.44 -10518.44 312.38377 312.38377 28053.522 28053.522 -112.53348 -112.53348 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 Loop time of 49.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.644 hours/ns, 20.359 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.994 | 48.994 | 48.994 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025298 | 0.025298 | 0.025298 | 0.0 | 0.05 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.088403 | 0.088403 | 0.088403 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222058.0 ave 222058 max 222058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222058 Ave neighs/atom = 111.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698827463194, Press = 1.11693584095349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10431.956 -10431.956 -10512.79 -10512.79 312.83589 312.83589 28087.288 28087.288 -1321.8526 -1321.8526 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 Loop time of 49.318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.699 hours/ns, 20.277 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.193 | 49.193 | 49.193 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088526 | 0.088526 | 0.088526 | 0.0 | 0.18 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221582.0 ave 221582 max 221582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221582 Ave neighs/atom = 110.79100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.697096141424, Press = 0.503020177049475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10432.152 -10432.152 -10515.224 -10515.224 321.49427 321.49427 28118.372 28118.372 -3250.2775 -3250.2775 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 Loop time of 49.3191 on 1 procs for 1000 steps with 2000 atoms Performance: 1.752 ns/day, 13.700 hours/ns, 20.276 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.193 | 49.193 | 49.193 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025422 | 0.025422 | 0.025422 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089558 | 0.089558 | 0.089558 | 0.0 | 0.18 Other | | 0.01125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221776.0 ave 221776 max 221776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221776 Ave neighs/atom = 110.88800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717699092507, Press = -0.299653930573172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10429.785 -10429.785 -10512.791 -10512.791 321.24016 321.24016 28101.993 28101.993 -2194.4705 -2194.4705 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 Loop time of 49.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.736 hours/ns, 20.223 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.323 | 49.323 | 49.323 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02537 | 0.02537 | 0.02537 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088721 | 0.088721 | 0.088721 | 0.0 | 0.18 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769605091443, Press = -0.499745421928652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10435.305 -10435.305 -10516.627 -10516.627 314.72527 314.72527 28065.905 28065.905 -780.42556 -780.42556 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 Loop time of 48.9695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.764 ns/day, 13.603 hours/ns, 20.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.845 | 48.845 | 48.845 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.087789 | 0.087789 | 0.087789 | 0.0 | 0.18 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221874.0 ave 221874 max 221874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221874 Ave neighs/atom = 110.93700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.791726113813, Press = -0.316849423535296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10432.785 -10432.785 -10513.359 -10513.359 311.82654 311.82654 28050.197 28050.197 441.28485 441.28485 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 Loop time of 49.2587 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.683 hours/ns, 20.301 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.134 | 49.134 | 49.134 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 0.05 Output | 2.03e-05 | 2.03e-05 | 2.03e-05 | 0.0 | 0.00 Modify | 0.087839 | 0.087839 | 0.087839 | 0.0 | 0.18 Other | | 0.01102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221744.0 ave 221744 max 221744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221744 Ave neighs/atom = 110.87200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786885753341, Press = 0.0910244652847583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10437.269 -10437.269 -10515.458 -10515.458 302.60028 302.60028 28038.64 28038.64 820.9084 820.9084 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 Loop time of 49.672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.739 ns/day, 13.798 hours/ns, 20.132 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.546 | 49.546 | 49.546 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089874 | 0.089874 | 0.089874 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222030.0 ave 222030 max 222030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222030 Ave neighs/atom = 111.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79605379522, Press = 0.313839152330311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10430.91 -10430.91 -10513.606 -10513.606 320.04298 320.04298 28057.683 28057.683 52.466121 52.466121 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 Loop time of 48.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.770 ns/day, 13.556 hours/ns, 20.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.676 | 48.676 | 48.676 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025112 | 0.025112 | 0.025112 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087547 | 0.087547 | 0.087547 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221820.0 ave 221820 max 221820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221820 Ave neighs/atom = 110.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811132040255, Press = 0.312158935575466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10434.135 -10434.135 -10516.218 -10516.218 317.67058 317.67058 28054.57 28054.57 7.5930382 7.5930382 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 Loop time of 49.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.711 hours/ns, 20.259 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.235 | 49.235 | 49.235 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088519 | 0.088519 | 0.088519 | 0.0 | 0.18 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221962.0 ave 221962 max 221962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221962 Ave neighs/atom = 110.98100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816345091499, Press = 0.296320749678866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10434.136 -10434.136 -10514.226 -10514.226 309.95617 309.95617 28057.983 28057.983 -167.9096 -167.9096 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 Loop time of 49.1663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.657 hours/ns, 20.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.042 | 49.042 | 49.042 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 0.05 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.088246 | 0.088246 | 0.088246 | 0.0 | 0.18 Other | | 0.01103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221772.0 ave 221772 max 221772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221772 Ave neighs/atom = 110.88600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821453077813, Press = 0.52028103655045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10435.436 -10435.436 -10514.826 -10514.826 307.24595 307.24595 28070.486 28070.486 -904.84519 -904.84519 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 Loop time of 49.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.745 ns/day, 13.751 hours/ns, 20.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.377 | 49.377 | 49.377 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.08876 | 0.08876 | 0.08876 | 0.0 | 0.18 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221812.0 ave 221812 max 221812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221812 Ave neighs/atom = 110.90600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861371126287, Press = 0.0562246083987182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10433.262 -10433.262 -10512.016 -10512.016 304.78482 304.78482 28092.229 28092.229 -1768.5244 -1768.5244 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 Loop time of 49.1273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.355 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.002 | 49.002 | 49.002 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025266 | 0.025266 | 0.025266 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089475 | 0.089475 | 0.089475 | 0.0 | 0.18 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221622.0 ave 221622 max 221622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221622 Ave neighs/atom = 110.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874439947284, Press = -0.635798522049801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10433.531 -10433.531 -10515.065 -10515.065 315.54523 315.54523 28096.254 28096.254 -2289.2637 -2289.2637 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 Loop time of 49.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.710 hours/ns, 20.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.232 | 49.232 | 49.232 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.088578 | 0.088578 | 0.088578 | 0.0 | 0.18 Other | | 0.01121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221712.0 ave 221712 max 221712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221712 Ave neighs/atom = 110.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928785860725, Press = -1.04374658727948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10432.374 -10432.374 -10512.252 -10512.252 309.13437 309.13437 28066.636 28066.636 -394.54061 -394.54061 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 Loop time of 49.1142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.759 ns/day, 13.643 hours/ns, 20.361 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.989 | 48.989 | 48.989 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 0.05 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.088533 | 0.088533 | 0.088533 | 0.0 | 0.18 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221648.0 ave 221648 max 221648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221648 Ave neighs/atom = 110.82400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.951545882591, Press = -0.209048066919467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10432.626 -10432.626 -10514.024 -10514.024 315.01789 315.01789 28043.518 28043.518 725.05179 725.05179 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 Loop time of 49.0614 on 1 procs for 1000 steps with 2000 atoms Performance: 1.761 ns/day, 13.628 hours/ns, 20.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.938 | 48.938 | 48.938 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087565 | 0.087565 | 0.087565 | 0.0 | 0.18 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221784.0 ave 221784 max 221784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221784 Ave neighs/atom = 110.89200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99108575373, Press = 0.340929874879147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10432.661 -10432.661 -10513.245 -10513.245 311.86851 311.86851 28036.799 28036.799 1249.62 1249.62 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 Loop time of 49.3835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.718 hours/ns, 20.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.259 | 49.259 | 49.259 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088133 | 0.088133 | 0.088133 | 0.0 | 0.18 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221768.0 ave 221768 max 221768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221768 Ave neighs/atom = 110.88400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.980273016969, Press = 0.370032460870649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10434.936 -10434.936 -10514.714 -10514.714 308.74704 308.74704 28041.347 28041.347 749.32903 749.32903 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 Loop time of 49.0177 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.616 hours/ns, 20.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.893 | 48.893 | 48.893 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.087989 | 0.087989 | 0.087989 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221760.0 ave 221760 max 221760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221760 Ave neighs/atom = 110.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.987576741529, Press = 0.64737695277612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10433.406 -10433.406 -10514.358 -10514.358 313.29222 313.29222 28046.521 28046.521 605.1928 605.1928 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 Loop time of 49.2456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.679 hours/ns, 20.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.121 | 49.121 | 49.121 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.088397 | 0.088397 | 0.088397 | 0.0 | 0.18 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221726.0 ave 221726 max 221726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221726 Ave neighs/atom = 110.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940077055995, Press = 0.948071031029569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10436.725 -10436.725 -10516.083 -10516.083 307.12547 307.12547 28070.173 28070.173 -1172.4287 -1172.4287 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 Loop time of 49.2726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.687 hours/ns, 20.295 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.147 | 49.147 | 49.147 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 0.05 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.088882 | 0.088882 | 0.088882 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221834.0 ave 221834 max 221834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221834 Ave neighs/atom = 110.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960441059318, Press = 0.329747164893311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10431.838 -10431.838 -10512.959 -10512.959 313.94606 313.94606 28104.304 28104.304 -2624.898 -2624.898 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 Loop time of 49.4612 on 1 procs for 1000 steps with 2000 atoms Performance: 1.747 ns/day, 13.739 hours/ns, 20.218 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.336 | 49.336 | 49.336 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.088468 | 0.088468 | 0.088468 | 0.0 | 0.18 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221492.0 ave 221492 max 221492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221492 Ave neighs/atom = 110.74600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.973014605602, Press = -0.220682771443505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10434.505 -10434.505 -10515.195 -10515.195 312.27732 312.27732 28088.973 28088.973 -1867.3965 -1867.3965 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 Loop time of 49.3782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.750 ns/day, 13.716 hours/ns, 20.252 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.253 | 49.253 | 49.253 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088626 | 0.088626 | 0.088626 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221710.0 ave 221710 max 221710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221710 Ave neighs/atom = 110.85500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025126892346, Press = -0.340417183178848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10429.531 -10429.531 -10512.336 -10512.336 320.46695 320.46695 28069.786 28069.786 -452.93231 -452.93231 80000 -10433.626 -10433.626 -10515.03 -10515.03 315.04398 315.04398 28049.631 28049.631 441.89875 441.89875 Loop time of 49.2782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.688 hours/ns, 20.293 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.153 | 49.153 | 49.153 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08855 | 0.08855 | 0.08855 | 0.0 | 0.18 Other | | 0.01112 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221594.0 ave 221594 max 221594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221594 Ave neighs/atom = 110.79700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 28056.5742450262 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0