# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.52732940018177*${_u_distance} variable latticeconst_converted equal 3.52732940018177*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52732940018177 Lattice spacing in x,y,z = 3.52733 3.52733 3.52733 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2733 35.2733 35.2733) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00111914 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ni__MO_758825945924_004 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43887.2182781029 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*${_u_distance}) variable V0_metal equal 43887.2182781029/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43887.2182781029*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43887.2182781029 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16645.013 -16645.013 -16775.869 -16775.869 253.15 253.15 43887.218 43887.218 3184.7361 3184.7361 1000 -16506.335 -16506.335 -16643.836 -16643.836 266.00401 266.00401 44232.234 44232.234 -1634.4098 -1634.4098 Loop time of 62.5886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.386 hours/ns, 15.977 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.048 | 62.048 | 62.048 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.30243 | 0.30243 | 0.30243 | 0.0 | 0.48 Other | | 0.06559 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16506.335 -16506.335 -16643.836 -16643.836 266.00401 266.00401 44232.234 44232.234 -1634.4098 -1634.4098 2000 -16514.564 -16514.564 -16647.698 -16647.698 257.55799 257.55799 44182.761 44182.761 48.951861 48.951861 Loop time of 52.8841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.414 | 52.414 | 52.414 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13424 | 0.13424 | 0.13424 | 0.0 | 0.25 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30511 | 0.30511 | 0.30511 | 0.0 | 0.58 Other | | 0.0304 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519628 Ave neighs/atom = 379.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16514.564 -16514.564 -16647.698 -16647.698 257.55799 257.55799 44182.761 44182.761 48.951861 48.951861 3000 -16512.016 -16512.016 -16646.284 -16646.284 259.74946 259.74946 44174.643 44174.643 513.13742 513.13742 Loop time of 61.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.177 hours/ns, 16.172 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.329 | 61.329 | 61.329 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 0.56 Other | | 0.03042 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519864 Ave neighs/atom = 379.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16512.016 -16512.016 -16646.284 -16646.284 259.74946 259.74946 44174.643 44174.643 513.13742 513.13742 4000 -16512.608 -16512.608 -16646.071 -16646.071 258.19227 258.19227 44205.84 44205.84 -779.48031 -779.48031 Loop time of 60.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.707 hours/ns, 16.626 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.639 | 59.639 | 59.639 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.33178 | 0.33178 | 0.33178 | 0.0 | 0.55 Other | | 0.04324 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520020 Ave neighs/atom = 380.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16512.608 -16512.608 -16646.071 -16646.071 258.19227 258.19227 44205.84 44205.84 -779.48031 -779.48031 5000 -16512.738 -16512.738 -16643.741 -16643.741 253.43405 253.43405 44165.767 44165.767 954.73561 954.73561 Loop time of 53.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.789 hours/ns, 18.783 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.774 | 52.774 | 52.774 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2845 | 0.2845 | 0.2845 | 0.0 | 0.53 Other | | 0.03936 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519850 Ave neighs/atom = 379.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.231138716383, Press = -47.5770993340459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16512.738 -16512.738 -16643.741 -16643.741 253.43405 253.43405 44165.767 44165.767 954.73561 954.73561 6000 -16512.035 -16512.035 -16644.965 -16644.965 257.16398 257.16398 44221.72 44221.72 -1382.0998 -1382.0998 Loop time of 58.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.197 hours/ns, 17.150 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.829 | 57.829 | 57.829 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30748 | 0.30748 | 0.30748 | 0.0 | 0.53 Other | | 0.04582 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52007e+06 ave 1.52007e+06 max 1.52007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520070 Ave neighs/atom = 380.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.745593871369, Press = -45.0840120570544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16512.035 -16512.035 -16644.965 -16644.965 257.16398 257.16398 44221.72 44221.72 -1382.0998 -1382.0998 7000 -16514.003 -16514.003 -16643.494 -16643.494 250.50865 250.50865 44179.382 44179.382 416.24436 416.24436 Loop time of 56.4232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.531 ns/day, 15.673 hours/ns, 17.723 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.876 | 55.876 | 55.876 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30954 | 0.30954 | 0.30954 | 0.0 | 0.55 Other | | 0.05207 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519720 Ave neighs/atom = 379.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.195817476133, Press = 23.0136357344046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16514.003 -16514.003 -16643.494 -16643.494 250.50865 250.50865 44179.382 44179.382 416.24436 416.24436 8000 -16512.703 -16512.703 -16644.863 -16644.863 255.67254 255.67254 44160.78 44160.78 1139.3116 1139.3116 Loop time of 56.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.594 hours/ns, 17.813 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.68 | 55.68 | 55.68 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096077 | 0.096077 | 0.096077 | 0.0 | 0.17 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.333 | 0.333 | 0.333 | 0.0 | 0.59 Other | | 0.03024 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519988 Ave neighs/atom = 379.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250536290599, Press = -14.9571365852096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16512.703 -16512.703 -16644.863 -16644.863 255.67254 255.67254 44160.78 44160.78 1139.3116 1139.3116 9000 -16514.083 -16514.083 -16646.158 -16646.158 255.50915 255.50915 44213.605 44213.605 -1136.4426 -1136.4426 Loop time of 55.9989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.543 ns/day, 15.555 hours/ns, 17.857 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.469 | 55.469 | 55.469 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37753 | 0.37753 | 0.37753 | 0.0 | 0.67 Other | | 0.04293 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52013e+06 ave 1.52013e+06 max 1.52013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520128 Ave neighs/atom = 380.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.272085816701, Press = -2.82812360668386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16514.083 -16514.083 -16646.158 -16646.158 255.50915 255.50915 44213.605 44213.605 -1136.4426 -1136.4426 10000 -16511.855 -16511.855 -16645.268 -16645.268 258.09569 258.09569 44178.869 44178.869 410.00809 410.00809 Loop time of 53.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.854 hours/ns, 18.700 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.003 | 53.003 | 53.003 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.23 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.31684 | 0.31684 | 0.31684 | 0.0 | 0.59 Other | | 0.03009 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519652 Ave neighs/atom = 379.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863321953089, Press = -0.309308138811502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16511.855 -16511.855 -16645.268 -16645.268 258.09569 258.09569 44178.869 44178.869 410.00809 410.00809 11000 -16515.986 -16515.986 -16644.345 -16644.345 248.31847 248.31847 44182.52 44182.52 184.34204 184.34204 Loop time of 57.7543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.043 hours/ns, 17.315 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.226 | 57.226 | 57.226 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.31064 | 0.31064 | 0.31064 | 0.0 | 0.54 Other | | 0.07642 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519902 Ave neighs/atom = 379.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.840170695752, Press = -3.29453255602164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16515.986 -16515.986 -16644.345 -16644.345 248.31847 248.31847 44182.52 44182.52 184.34204 184.34204 12000 -16514.832 -16514.832 -16645.486 -16645.486 252.75919 252.75919 44191.315 44191.315 -211.192 -211.192 Loop time of 57.1409 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.872 hours/ns, 17.501 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.581 | 56.581 | 56.581 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13535 | 0.13535 | 0.13535 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.3939 | 0.3939 | 0.3939 | 0.0 | 0.69 Other | | 0.03075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52003e+06 ave 1.52003e+06 max 1.52003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520028 Ave neighs/atom = 380.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.742381455994, Press = -1.83260473585287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16514.832 -16514.832 -16645.486 -16645.486 252.75919 252.75919 44191.315 44191.315 -211.192 -211.192 13000 -16509.276 -16509.276 -16643.671 -16643.671 259.9978 259.9978 44185.434 44185.434 260.40607 260.40607 Loop time of 52.775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.660 hours/ns, 18.948 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.275 | 52.275 | 52.275 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 0.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32447 | 0.32447 | 0.32447 | 0.0 | 0.61 Other | | 0.04278 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519954 Ave neighs/atom = 379.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910492627045, Press = -1.19946446472564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16509.276 -16509.276 -16643.671 -16643.671 259.9978 259.9978 44185.434 44185.434 260.40607 260.40607 14000 -16510.564 -16510.564 -16642.46 -16642.46 255.16148 255.16148 44192.127 44192.127 -25.696174 -25.696174 Loop time of 52.502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.584 hours/ns, 19.047 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.03 | 52.03 | 52.03 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 0.22 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.30633 | 0.30633 | 0.30633 | 0.0 | 0.58 Other | | 0.05113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52005e+06 ave 1.52005e+06 max 1.52005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520052 Ave neighs/atom = 380.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907009082629, Press = -3.60142975594493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16510.564 -16510.564 -16642.46 -16642.46 255.16148 255.16148 44192.127 44192.127 -25.696174 -25.696174 15000 -16513.08 -16513.08 -16641.13 -16641.13 247.72018 247.72018 44209.034 44209.034 -680.68016 -680.68016 Loop time of 50.8165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.116 hours/ns, 19.679 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.396 | 50.396 | 50.396 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1078 | 0.1078 | 0.1078 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.28231 | 0.28231 | 0.28231 | 0.0 | 0.56 Other | | 0.03023 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519970 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.900007265755, Press = 0.126525578909229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16513.08 -16513.08 -16641.13 -16641.13 247.72018 247.72018 44209.034 44209.034 -680.68016 -680.68016 16000 -16511.989 -16511.989 -16642.873 -16642.873 253.20305 253.20305 44149.029 44149.029 1732.067 1732.067 Loop time of 64.0559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.793 hours/ns, 15.611 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.48 | 63.48 | 63.48 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39885 | 0.39885 | 0.39885 | 0.0 | 0.62 Other | | 0.0302 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519720 Ave neighs/atom = 379.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953247103796, Press = -0.972478058389565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16511.989 -16511.989 -16642.873 -16642.873 253.20305 253.20305 44149.029 44149.029 1732.067 1732.067 17000 -16516.075 -16516.075 -16642.747 -16642.747 245.05492 245.05492 44221.651 44221.651 -1342.8801 -1342.8801 Loop time of 55.7853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.549 ns/day, 15.496 hours/ns, 17.926 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.293 | 55.293 | 55.293 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28794 | 0.28794 | 0.28794 | 0.0 | 0.52 Other | | 0.03025 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52048e+06 ave 1.52048e+06 max 1.52048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520484 Ave neighs/atom = 380.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.870724033586, Press = -4.59683316774727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16516.075 -16516.075 -16642.747 -16642.747 245.05492 245.05492 44221.651 44221.651 -1342.8801 -1342.8801 18000 -16513.674 -16513.674 -16644.918 -16644.918 253.90038 253.90038 44181.134 44181.134 256.95108 256.95108 Loop time of 59.5935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.554 hours/ns, 16.780 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.98 | 58.98 | 58.98 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45096 | 0.45096 | 0.45096 | 0.0 | 0.76 Other | | 0.03045 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519522 Ave neighs/atom = 379.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95625533019, Press = 3.29087116675808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16513.674 -16513.674 -16644.918 -16644.918 253.90038 253.90038 44181.134 44181.134 256.95108 256.95108 19000 -16508.541 -16508.541 -16640.867 -16640.867 255.99406 255.99406 44179.077 44179.077 686.96163 686.96163 Loop time of 52.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.574 hours/ns, 19.060 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.992 | 51.992 | 51.992 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.21 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.33141 | 0.33141 | 0.33141 | 0.0 | 0.63 Other | | 0.03008 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52009e+06 ave 1.52009e+06 max 1.52009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520094 Ave neighs/atom = 380.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.035144165275, Press = -2.80522159484134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16508.541 -16508.541 -16640.867 -16640.867 255.99406 255.99406 44179.077 44179.077 686.96163 686.96163 20000 -16514.538 -16514.538 -16646.218 -16646.218 254.74215 254.74215 44206.856 44206.856 -880.55518 -880.55518 Loop time of 54.1047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.029 hours/ns, 18.483 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.664 | 53.664 | 53.664 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.20 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.53 Other | | 0.0435 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52007e+06 ave 1.52007e+06 max 1.52007e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520066 Ave neighs/atom = 380.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.048708673419, Press = -0.811785643730539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16514.538 -16514.538 -16646.218 -16646.218 254.74215 254.74215 44206.856 44206.856 -880.55518 -880.55518 21000 -16510.731 -16510.731 -16642.206 -16642.206 254.34719 254.34719 44179.348 44179.348 554.17395 554.17395 Loop time of 50.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.087 hours/ns, 19.718 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.227 | 50.227 | 50.227 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.26 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29781 | 0.29781 | 0.29781 | 0.0 | 0.59 Other | | 0.05592 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519782 Ave neighs/atom = 379.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001178153212, Press = -0.256951434791905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16510.731 -16510.731 -16642.206 -16642.206 254.34719 254.34719 44179.348 44179.348 554.17395 554.17395 22000 -16517.741 -16517.741 -16645.718 -16645.718 247.58031 247.58031 44186.555 44186.555 -104.33343 -104.33343 Loop time of 50.3715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.852 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.9 | 49.9 | 49.9 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10741 | 0.10741 | 0.10741 | 0.0 | 0.21 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.66 Other | | 0.03001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519974 Ave neighs/atom = 379.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917933021284, Press = -2.33484782925389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16517.741 -16517.741 -16645.718 -16645.718 247.58031 247.58031 44186.555 44186.555 -104.33343 -104.33343 23000 -16509.829 -16509.829 -16643.04 -16643.04 257.7057 257.7057 44229.238 44229.238 -1559.344 -1559.344 Loop time of 46.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.034 | 46.034 | 46.034 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33993 | 0.33993 | 0.33993 | 0.0 | 0.73 Other | | 0.03011 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919871386703, Press = 1.32085467806463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16509.829 -16509.829 -16643.04 -16643.04 257.7057 257.7057 44229.238 44229.238 -1559.344 -1559.344 24000 -16514.555 -16514.555 -16644.557 -16644.557 251.49755 251.49755 44134.348 44134.348 2196.0072 2196.0072 Loop time of 50.6592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.072 hours/ns, 19.740 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.222 | 50.222 | 50.222 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28005 | 0.28005 | 0.28005 | 0.0 | 0.55 Other | | 0.03046 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519736 Ave neighs/atom = 379.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.971870528997, Press = -1.0715700607011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16514.555 -16514.555 -16644.557 -16644.557 251.49755 251.49755 44134.348 44134.348 2196.0072 2196.0072 25000 -16513.287 -16513.287 -16644.484 -16644.484 253.80851 253.80851 44220.911 44220.911 -1363.4552 -1363.4552 Loop time of 56.0297 on 1 procs for 1000 steps with 4000 atoms Performance: 1.542 ns/day, 15.564 hours/ns, 17.848 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.505 | 55.505 | 55.505 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.36814 | 0.36814 | 0.36814 | 0.0 | 0.66 Other | | 0.03098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52038e+06 ave 1.52038e+06 max 1.52038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520376 Ave neighs/atom = 380.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.022554727145, Press = -1.79914556233008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16513.287 -16513.287 -16644.484 -16644.484 253.80851 253.80851 44220.911 44220.911 -1363.4552 -1363.4552 26000 -16514.644 -16514.644 -16645.647 -16645.647 253.4342 253.4342 44178.29 44178.29 362.33346 362.33346 Loop time of 52.9303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.893 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.422 | 52.422 | 52.422 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14131 | 0.14131 | 0.14131 | 0.0 | 0.27 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33665 | 0.33665 | 0.33665 | 0.0 | 0.64 Other | | 0.0301 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519644 Ave neighs/atom = 379.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.988056391007, Press = 0.498839066328749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16514.644 -16514.644 -16645.647 -16645.647 253.4342 253.4342 44178.29 44178.29 362.33346 362.33346 27000 -16514.839 -16514.839 -16644.111 -16644.111 250.08645 250.08645 44178.084 44178.084 433.70126 433.70126 Loop time of 49.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.731 ns/day, 13.864 hours/ns, 20.036 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.484 | 49.484 | 49.484 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27656 | 0.27656 | 0.27656 | 0.0 | 0.55 Other | | 0.03016 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52001e+06 ave 1.52001e+06 max 1.52001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520008 Ave neighs/atom = 380.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.03063306892, Press = -1.30985754116348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16514.839 -16514.839 -16644.111 -16644.111 250.08645 250.08645 44178.084 44178.084 433.70126 433.70126 28000 -16510.861 -16510.861 -16642.576 -16642.576 254.81104 254.81104 44201.461 44201.461 -372.0004 -372.0004 Loop time of 48.4953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.471 hours/ns, 20.621 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.095 | 48.095 | 48.095 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.25 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24948 | 0.24948 | 0.24948 | 0.0 | 0.51 Other | | 0.02997 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51999e+06 ave 1.51999e+06 max 1.51999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519990 Ave neighs/atom = 379.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.011248763723, Press = -0.836588322225303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16510.861 -16510.861 -16642.576 -16642.576 254.81104 254.81104 44201.461 44201.461 -372.0004 -372.0004 29000 -16510.978 -16510.978 -16641.043 -16641.043 251.61996 251.61996 44196.176 44196.176 -78.28085 -78.28085 Loop time of 50.8449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.668 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.338 | 50.338 | 50.338 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13971 | 0.13971 | 0.13971 | 0.0 | 0.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32352 | 0.32352 | 0.32352 | 0.0 | 0.64 Other | | 0.0436 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5199e+06 ave 1.5199e+06 max 1.5199e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519902 Ave neighs/atom = 379.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.074481769302, Press = -0.379842174103579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16510.978 -16510.978 -16641.043 -16641.043 251.61996 251.61996 44196.176 44196.176 -78.28085 -78.28085 30000 -16513.116 -16513.116 -16643.896 -16643.896 253.00294 253.00294 44177.5 44177.5 519.36153 519.36153 Loop time of 50.0829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.912 hours/ns, 19.967 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.667 | 49.667 | 49.667 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27771 | 0.27771 | 0.27771 | 0.0 | 0.55 Other | | 0.02984 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52002e+06 ave 1.52002e+06 max 1.52002e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520020 Ave neighs/atom = 380.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.073079953578, Press = -0.556887672249231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16513.116 -16513.116 -16643.896 -16643.896 253.00294 253.00294 44177.5 44177.5 519.36153 519.36153 31000 -16512.321 -16512.321 -16642.902 -16642.902 252.61773 252.61773 44203.08 44203.08 -489.25618 -489.25618 Loop time of 50.6962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.082 hours/ns, 19.725 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.141 | 50.141 | 50.141 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14664 | 0.14664 | 0.14664 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.378 | 0.378 | 0.378 | 0.0 | 0.75 Other | | 0.03035 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52015e+06 ave 1.52015e+06 max 1.52015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520150 Ave neighs/atom = 380.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107928902058, Press = -1.57360535746132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16512.321 -16512.321 -16642.902 -16642.902 252.61773 252.61773 44203.08 44203.08 -489.25618 -489.25618 32000 -16512.218 -16512.218 -16641.007 -16641.007 249.15107 249.15107 44196.631 44196.631 -142.79404 -142.79404 Loop time of 48.4444 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.457 hours/ns, 20.642 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.999 | 47.999 | 47.999 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.28901 | 0.28901 | 0.28901 | 0.0 | 0.60 Other | | 0.03002 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 379.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44189.9359393569 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0