# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.976109810173512*${_u_distance} variable latticeconst_converted equal 2.976109810173512*1 lattice bcc ${latticeconst_converted} lattice bcc 2.97610981017351 Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000396013 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrzQLtm/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrzQLtm/ffield.reax.V_O_C_H V Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXrzQLtm/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== 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 26360.0879100994 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26360.0879100994*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26360.0879100994 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 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 "293.15 - 0.2" variable T_up equal "293.15 + 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 440 | 440 | 440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257347.73 -11159.654 -259094.5 -11235.401 293.15 293.15 26360.088 26360.088 3029.2453 3069.3828 1000 -255623.12 -11084.867 -257308.55 -11157.955 282.8549 282.8549 26457.144 26457.144 -2988.7551 -3028.3561 Loop time of 348.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.745 hours/ns, 2.871 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.5 | 291.5 | 291.5 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.03 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 56.654 | 56.654 | 56.654 | 0.0 | 16.27 Other | | 0.0316 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -255623.12 -11084.867 -257308.55 -11157.955 282.8549 282.8549 26457.144 26457.144 -2988.7551 -3028.3561 2000 -255534.49 -11081.024 -257332.67 -11159.001 301.77648 301.77648 26417.532 26417.532 1315.6313 1333.0634 Loop time of 363.369 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.936 hours/ns, 2.752 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.55 | 304.55 | 304.55 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096527 | 0.096527 | 0.096527 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 58.699 | 58.699 | 58.699 | 0.0 | 16.15 Other | | 0.01906 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746467 ave 746467 max 746467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746467 Ave neighs/atom = 373.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -255534.49 -11081.024 -257332.67 -11159.001 301.77648 301.77648 26417.532 26417.532 1315.6313 1333.0634 3000 -255652.41 -11086.138 -257485.01 -11165.607 307.55299 307.55299 26434.604 26434.604 -765.63168 -775.7763 Loop time of 369.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.590 hours/ns, 2.708 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.17 | 309.17 | 309.17 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 60.034 | 60.034 | 60.034 | 0.0 | 16.26 Other | | 0.01889 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746733 ave 746733 max 746733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746733 Ave neighs/atom = 373.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -255652.41 -11086.138 -257485.01 -11165.607 307.55299 307.55299 26434.604 26434.604 -765.63168 -775.7763 4000 -255536.4 -11081.107 -257222.34 -11154.216 282.94005 282.94005 26426.439 26426.439 569.06511 576.60522 Loop time of 348.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.865 hours/ns, 2.868 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 293.05 | 293.05 | 293.05 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088136 | 0.088136 | 0.088136 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 55.557 | 55.557 | 55.557 | 0.0 | 15.93 Other | | 0.0188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746860 ave 746860 max 746860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746860 Ave neighs/atom = 373.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -255536.4 -11081.107 -257222.34 -11154.216 282.94005 282.94005 26426.439 26426.439 569.06511 576.60522 5000 -255627.51 -11085.058 -257504.41 -11166.448 314.9876 314.9876 26431.593 26431.593 -413.08897 -418.5624 Loop time of 358.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.573 hours/ns, 2.790 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.57 | 301.57 | 301.57 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088784 | 0.088784 | 0.088784 | 0.0 | 0.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 56.788 | 56.788 | 56.788 | 0.0 | 15.84 Other | | 0.01974 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746712 ave 746712 max 746712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746712 Ave neighs/atom = 373.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.290453131531, Press = 89.0616927135825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -255627.51 -11085.058 -257504.41 -11166.448 314.9876 314.9876 26431.593 26431.593 -413.08897 -418.5624 6000 -255627.35 -11085.051 -257217.24 -11153.995 266.82098 266.82098 26421.888 26421.888 776.70616 786.99752 Loop time of 360.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.070 hours/ns, 2.776 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.85 | 302.85 | 302.85 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09793 | 0.09793 | 0.09793 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 57.287 | 57.287 | 57.287 | 0.0 | 15.90 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746877 ave 746877 max 746877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746877 Ave neighs/atom = 373.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.405916239567, Press = 0.277612575809707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -255627.35 -11085.051 -257217.24 -11153.995 266.82098 266.82098 26421.888 26421.888 776.70616 786.99752 7000 -255587.18 -11083.309 -257256.98 -11155.718 280.23197 280.23197 26439.025 26439.025 -996.13926 -1009.3381 Loop time of 363.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.855 hours/ns, 2.754 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.14 | 304.14 | 304.14 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 58.781 | 58.781 | 58.781 | 0.0 | 16.19 Other | | 0.04396 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746635 ave 746635 max 746635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746635 Ave neighs/atom = 373.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.189718978533, Press = 5.22288844565826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -255587.18 -11083.309 -257256.98 -11155.718 280.23197 280.23197 26439.025 26439.025 -996.13926 -1009.3381 8000 -255644.7 -11085.803 -257340.32 -11159.332 284.56407 284.56407 26414.877 26414.877 1463.2987 1482.6874 Loop time of 359.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.793 hours/ns, 2.784 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.51 | 301.51 | 301.51 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11796 | 0.11796 | 0.11796 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 57.612 | 57.612 | 57.612 | 0.0 | 16.04 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746615 ave 746615 max 746615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746615 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.493558807015, Press = -4.00200319075024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -255644.7 -11085.803 -257340.32 -11159.332 284.56407 284.56407 26414.877 26414.877 1463.2987 1482.6874 9000 -255593.94 -11083.602 -257342.53 -11159.428 293.45323 293.45323 26447.58 26447.58 -1937.8681 -1963.5448 Loop time of 362.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.680 hours/ns, 2.759 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.33 | 304.33 | 304.33 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094212 | 0.094212 | 0.094212 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.004 | 58.004 | 58.004 | 0.0 | 16.00 Other | | 0.01903 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746770 ave 746770 max 746770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746770 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.365657990637, Press = 6.41997620886566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -255593.94 -11083.602 -257342.53 -11159.428 293.45323 293.45323 26447.58 26447.58 -1937.8681 -1963.5448 10000 -255617.78 -11084.636 -257430.77 -11163.255 304.26188 304.26188 26410.251 26410.251 1999.1121 2025.6003 Loop time of 366.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.727 hours/ns, 2.731 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.55 | 307.55 | 307.55 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 58.519 | 58.519 | 58.519 | 0.0 | 15.98 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746772 ave 746772 max 746772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746772 Ave neighs/atom = 373.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.607180429945, Press = -7.35862498478296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -255617.78 -11084.636 -257430.77 -11163.255 304.26188 304.26188 26410.251 26410.251 1999.1121 2025.6003 11000 -255538.03 -11081.178 -257393.62 -11161.644 311.41111 311.41111 26445.587 26445.587 -1692.0244 -1714.4437 Loop time of 357.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.306 hours/ns, 2.797 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.64 | 299.64 | 299.64 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 57.72 | 57.72 | 57.72 | 0.0 | 16.15 Other | | 0.03189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746919 ave 746919 max 746919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746919 Ave neighs/atom = 373.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.859347710008, Press = 8.54252953021421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -255538.03 -11081.178 -257393.62 -11161.644 311.41111 311.41111 26445.587 26445.587 -1692.0244 -1714.4437 12000 -255626.37 -11085.009 -257317.62 -11158.348 283.83162 283.83162 26417.133 26417.133 1244.329 1260.8163 Loop time of 368.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.406 hours/ns, 2.713 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.59 | 308.59 | 308.59 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.921 | 59.921 | 59.921 | 0.0 | 16.25 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746797 ave 746797 max 746797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746797 Ave neighs/atom = 373.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.079463195757, Press = -6.77722985025069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -255626.37 -11085.009 -257317.62 -11158.348 283.83162 283.83162 26417.133 26417.133 1244.329 1260.8163 13000 -255664.28 -11086.653 -257370.49 -11160.641 286.34117 286.34117 26431.908 26431.908 -423.59298 -429.20559 Loop time of 364.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.185 hours/ns, 2.745 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.51 | 305.51 | 305.51 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14155 | 0.14155 | 0.14155 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 58.593 | 58.593 | 58.593 | 0.0 | 16.09 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746761 ave 746761 max 746761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746761 Ave neighs/atom = 373.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.119898709819, Press = 3.84364571376825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -255664.28 -11086.653 -257370.49 -11160.641 286.34117 286.34117 26431.908 26431.908 -423.59298 -429.20559 14000 -255559.91 -11082.127 -257394.47 -11161.681 307.88237 307.88237 26429.488 26429.488 -9.3369945 -9.4607097 Loop time of 357.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.189 hours/ns, 2.800 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.9 | 299.9 | 299.9 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 57.083 | 57.083 | 57.083 | 0.0 | 15.99 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746724 ave 746724 max 746724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746724 Ave neighs/atom = 373.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.012095091795, Press = -1.46462504508174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -255559.91 -11082.127 -257394.47 -11161.681 307.88237 307.88237 26429.488 26429.488 -9.3369944 -9.4607096 15000 -255600.58 -11083.89 -257335.98 -11159.144 291.24001 291.24001 26427.412 26427.412 170.38073 172.63827 Loop time of 360.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.253 hours/ns, 2.771 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.04 | 302.04 | 302.04 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089751 | 0.089751 | 0.089751 | 0.0 | 0.02 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 58.76 | 58.76 | 58.76 | 0.0 | 16.28 Other | | 0.01939 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746742 ave 746742 max 746742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746742 Ave neighs/atom = 373.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.963080227005, Press = 0.948227657755859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -255600.58 -11083.89 -257335.98 -11159.144 291.24001 291.24001 26427.412 26427.412 170.38073 172.63827 16000 -255560.32 -11082.144 -257357.2 -11160.064 301.55913 301.55913 26433.703 26433.703 -445.76695 -451.67336 Loop time of 354.414 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.448 hours/ns, 2.822 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.21 | 297.21 | 297.21 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090173 | 0.090173 | 0.090173 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.098 | 57.098 | 57.098 | 0.0 | 16.11 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746864 ave 746864 max 746864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746864 Ave neighs/atom = 373.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.842696834795, Press = -2.04690932480294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -255560.32 -11082.144 -257357.2 -11160.064 301.55913 301.55913 26433.703 26433.703 -445.76695 -451.67336 17000 -255619.68 -11084.718 -257317.21 -11158.33 284.88542 284.88542 26414.435 26414.435 1520.8943 1541.0461 Loop time of 363.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.843 hours/ns, 2.755 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.1 | 304.1 | 304.1 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 58.812 | 58.812 | 58.812 | 0.0 | 16.20 Other | | 0.02151 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746859 ave 746859 max 746859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746859 Ave neighs/atom = 373.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.903106668896, Press = 2.88269038327208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -255619.68 -11084.718 -257317.21 -11158.33 284.88542 284.88542 26414.435 26414.435 1520.8943 1541.0461 18000 -255615.72 -11084.546 -257420.51 -11162.81 302.88679 302.88679 26450.609 26450.609 -2439.9969 -2472.3268 Loop time of 364.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.199 hours/ns, 2.745 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306 | 306 | 306 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079083 | 0.079083 | 0.079083 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.204 | 58.204 | 58.204 | 0.0 | 15.98 Other | | 0.03184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746830 ave 746830 max 746830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746830 Ave neighs/atom = 373.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.149422458953, Press = -3.49778677488895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -255615.72 -11084.546 -257420.51 -11162.81 302.88679 302.88679 26450.609 26450.609 -2439.9969 -2472.3268 19000 -255564.05 -11082.306 -257371.16 -11160.67 303.27586 303.27586 26400.359 26400.359 3106.0892 3147.2449 Loop time of 361.956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.543 hours/ns, 2.763 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.42 | 303.42 | 303.42 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076608 | 0.076608 | 0.076608 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 58.414 | 58.414 | 58.414 | 0.0 | 16.14 Other | | 0.04512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746651 ave 746651 max 746651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746651 Ave neighs/atom = 373.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.290280967685, Press = 2.71129157299238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -255564.05 -11082.306 -257371.16 -11160.67 303.27586 303.27586 26400.359 26400.359 3106.0892 3147.2449 20000 -255610.09 -11084.302 -257276.92 -11156.583 279.73454 279.73454 26457.93 26457.93 -3100.7985 -3141.8841 Loop time of 358.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.489 hours/ns, 2.792 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.13 | 300.13 | 300.13 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089472 | 0.089472 | 0.089472 | 0.0 | 0.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 57.921 | 57.921 | 57.921 | 0.0 | 16.17 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746940 ave 746940 max 746940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746940 Ave neighs/atom = 373.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.421595619097, Press = -2.20259435105853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -255610.09 -11084.302 -257276.92 -11156.583 279.73454 279.73454 26457.93 26457.93 -3100.7985 -3141.8841 21000 -255502.43 -11079.634 -257383.61 -11161.21 315.70598 315.70598 26411.901 26411.901 1964.9468 1990.9823 Loop time of 360.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.147 hours/ns, 2.774 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.19 | 302.19 | 302.19 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076217 | 0.076217 | 0.076217 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 58.228 | 58.228 | 58.228 | 0.0 | 16.15 Other | | 0.03211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746684 ave 746684 max 746684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746684 Ave neighs/atom = 373.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.53905579807, Press = 0.43416824818398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -255502.43 -11079.634 -257383.61 -11161.21 315.70598 315.70598 26411.901 26411.901 1964.9468 1990.9823 22000 -255616.36 -11084.575 -257332.26 -11158.983 287.967 287.967 26440.098 26440.098 -1220.9377 -1237.1151 Loop time of 361.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.331 hours/ns, 2.769 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.72 | 303.72 | 303.72 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090056 | 0.090056 | 0.090056 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 57.36 | 57.36 | 57.36 | 0.0 | 15.88 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746745 ave 746745 max 746745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746745 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.715714695361, Press = -0.271622425305478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -255616.36 -11084.575 -257332.26 -11158.983 287.967 287.967 26440.098 26440.098 -1220.9377 -1237.1151 23000 -255524.56 -11080.593 -257293.16 -11157.287 296.81375 296.81375 26420.478 26420.478 1080.814 1095.1348 Loop time of 366.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.767 hours/ns, 2.730 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.31 | 307.31 | 307.31 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076153 | 0.076153 | 0.076153 | 0.0 | 0.02 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 58.958 | 58.958 | 58.958 | 0.0 | 16.09 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746771 ave 746771 max 746771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746771 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.79411687688, Press = -0.41378973517629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -255524.56 -11080.593 -257293.16 -11157.287 296.81375 296.81375 26420.478 26420.478 1080.814 1095.1348 24000 -255615.77 -11084.549 -257426.76 -11163.081 303.9272 303.9272 26442.03 26442.03 -1496.4527 -1516.2807 Loop time of 363.248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.902 hours/ns, 2.753 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.97 | 304.97 | 304.97 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10288 | 0.10288 | 0.10288 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 58.154 | 58.154 | 58.154 | 0.0 | 16.01 Other | | 0.01962 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746828 ave 746828 max 746828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746828 Ave neighs/atom = 373.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814568254944, Press = 0.298928127682555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -255615.77 -11084.549 -257426.76 -11163.081 303.9272 303.9272 26442.03 26442.03 -1496.4527 -1516.2807 25000 -255650.81 -11086.068 -257383.7 -11161.213 290.81987 290.81987 26396.976 26396.976 3427.7473 3473.1649 Loop time of 358.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.694 hours/ns, 2.786 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.92 | 301.92 | 301.92 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093321 | 0.093321 | 0.093321 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 56.864 | 56.864 | 56.864 | 0.0 | 15.84 Other | | 0.01932 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746845 ave 746845 max 746845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746845 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837569522805, Press = -2.39808130644623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -255650.81 -11086.068 -257383.7 -11161.213 290.81987 290.81987 26396.976 26396.976 3427.7473 3473.1649 26000 -255558.01 -11082.044 -257298.01 -11157.497 292.01278 292.01278 26455.387 26455.387 -2790.6671 -2827.6435 Loop time of 358.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.450 hours/ns, 2.793 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.68 | 300.68 | 300.68 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092262 | 0.092262 | 0.092262 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 57.223 | 57.223 | 57.223 | 0.0 | 15.98 Other | | 0.02076 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746834 ave 746834 max 746834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746834 Ave neighs/atom = 373.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784853417785, Press = 2.31591599479888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -255558.01 -11082.044 -257298.01 -11157.497 292.01278 292.01278 26455.387 26455.387 -2790.6671 -2827.6435 27000 -255648.2 -11085.955 -257347.41 -11159.64 285.16871 285.16871 26416.37 26416.37 1273.6978 1290.5743 Loop time of 364.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.319 hours/ns, 2.742 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.87 | 305.87 | 305.87 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076219 | 0.076219 | 0.076219 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 58.774 | 58.774 | 58.774 | 0.0 | 16.11 Other | | 0.03206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746612 ave 746612 max 746612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746612 Ave neighs/atom = 373.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.691946111753, Press = -1.94427130949382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -255648.2 -11085.955 -257347.41 -11159.64 285.16871 285.16871 26416.37 26416.37 1273.6978 1290.5743 28000 -255599.47 -11083.842 -257405.73 -11162.169 303.13278 303.13278 26433.132 26433.132 -496.80756 -503.39026 Loop time of 366.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 101.934 hours/ns, 2.725 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.54 | 307.54 | 307.54 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.265 | 59.265 | 59.265 | 0.0 | 16.15 Other | | 0.02844 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746862 ave 746862 max 746862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746862 Ave neighs/atom = 373.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.64261368592, Press = 1.15938105077325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -255599.47 -11083.842 -257405.73 -11162.169 303.13278 303.13278 26433.132 26433.132 -496.80756 -503.39026 29000 -255584.47 -11083.192 -257293.59 -11157.306 286.83034 286.83034 26427.399 26427.399 250.68583 254.00741 Loop time of 355.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.766 hours/ns, 2.812 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.88 | 297.88 | 297.88 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093841 | 0.093841 | 0.093841 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 57.562 | 57.562 | 57.562 | 0.0 | 16.19 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746748 ave 746748 max 746748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746748 Ave neighs/atom = 373.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.600212844131, Press = -1.54925832635958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -255584.47 -11083.192 -257293.59 -11157.306 286.83034 286.83034 26427.399 26427.399 250.68583 254.00741 30000 -255705.72 -11088.45 -257349.27 -11159.72 275.82584 275.82584 26425.46 26425.46 200.08672 202.73786 Loop time of 368.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.299 hours/ns, 2.715 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.48 | 310.48 | 310.48 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.674 | 57.674 | 57.674 | 0.0 | 15.66 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746615 ave 746615 max 746615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746615 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588514792466, Press = 2.21796778956018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -255705.72 -11088.45 -257349.27 -11159.72 275.82584 275.82584 26425.46 26425.46 200.08672 202.73786 31000 -255563.72 -11082.292 -257265.22 -11156.076 285.55298 285.55298 26441.136 26441.136 -1231.904 -1248.2267 Loop time of 357.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.334 hours/ns, 2.796 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.01 | 300.01 | 300.01 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076026 | 0.076026 | 0.076026 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 57.492 | 57.492 | 57.492 | 0.0 | 16.08 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746755 ave 746755 max 746755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746755 Ave neighs/atom = 373.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.513761485242, Press = -4.26887885020447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -255563.72 -11082.292 -257265.22 -11156.076 285.55298 285.55298 26441.136 26441.136 -1231.904 -1248.2267 32000 -255649.62 -11086.017 -257360.65 -11160.214 287.15123 287.15123 26416.769 26416.769 1192.3627 1208.1615 Loop time of 362.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.558 hours/ns, 2.762 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.53 | 303.53 | 303.53 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090683 | 0.090683 | 0.090683 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 58.369 | 58.369 | 58.369 | 0.0 | 16.12 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave 746769 max 746769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746769 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.482803264301, Press = 2.02776772443535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -255649.62 -11086.017 -257360.65 -11160.214 287.15123 287.15123 26416.769 26416.769 1192.3627 1208.1615 33000 -255577.75 -11082.9 -257359.15 -11160.149 298.96099 298.96099 26438.749 26438.749 -1057.6789 -1071.6932 Loop time of 366.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.676 hours/ns, 2.732 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.56 | 306.56 | 306.56 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 59.36 | 59.36 | 59.36 | 0.0 | 16.22 Other | | 0.01906 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746879 ave 746879 max 746879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746879 Ave neighs/atom = 373.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.4937762192, Press = -1.18984569797235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -255577.75 -11082.9 -257359.15 -11160.149 298.96099 298.96099 26438.749 26438.749 -1057.6789 -1071.6932 34000 -255669.1 -11086.861 -257404.51 -11162.116 291.2429 291.2429 26415.103 26415.103 1344.1109 1361.9203 Loop time of 357.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.359 hours/ns, 2.796 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.18 | 301.18 | 301.18 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 56.389 | 56.389 | 56.389 | 0.0 | 15.76 Other | | 0.01921 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746692 ave 746692 max 746692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746692 Ave neighs/atom = 373.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.462441765383, Press = 0.928012774984246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -255669.1 -11086.861 -257404.51 -11162.116 291.2429 291.2429 26415.103 26415.103 1344.1109 1361.9203 35000 -255591.75 -11083.507 -257349.57 -11159.733 295.00273 295.00273 26451.55 26451.55 -2435.7794 -2468.0534 Loop time of 363.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.990 hours/ns, 2.751 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.61 | 304.61 | 304.61 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 58.841 | 58.841 | 58.841 | 0.0 | 16.18 Other | | 0.0193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746863 ave 746863 max 746863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746863 Ave neighs/atom = 373.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.440285867612, Press = -1.36642682284644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -255591.75 -11083.507 -257349.57 -11159.733 295.00273 295.00273 26451.55 26451.55 -2435.7794 -2468.0534 36000 -255583.54 -11083.151 -257306.17 -11157.852 289.0983 289.0983 26372.675 26372.675 6140.18 6221.5373 Loop time of 362.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.654 hours/ns, 2.760 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.59 | 303.59 | 303.59 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 58.63 | 58.63 | 58.63 | 0.0 | 16.18 Other | | 0.01903 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746820 ave 746820 max 746820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746820 Ave neighs/atom = 373.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427559731697, Press = 2.28825938089425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -255583.54 -11083.151 -257306.17 -11157.852 289.0983 289.0983 26372.675 26372.675 6140.18 6221.5373 37000 -255588.08 -11083.348 -257355.65 -11159.997 296.6402 296.6402 26462.137 26462.137 -3592.8949 -3640.5008 Loop time of 361.572 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.437 hours/ns, 2.766 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.48 | 303.48 | 303.48 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11638 | 0.11638 | 0.11638 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 57.953 | 57.953 | 57.953 | 0.0 | 16.03 Other | | 0.01912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747039 ave 747039 max 747039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747039 Ave neighs/atom = 373.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.501138799123, Press = -0.823580768070706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -255588.08 -11083.348 -257355.65 -11159.997 296.6402 296.6402 26462.137 26462.137 -3592.8949 -3640.5008 38000 -255479.09 -11078.622 -257285.22 -11156.943 303.11112 303.11112 26406.674 26406.674 2571.3647 2605.4352 Loop time of 359.86 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.961 hours/ns, 2.779 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.71 | 300.71 | 300.71 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092226 | 0.092226 | 0.092226 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 59.042 | 59.042 | 59.042 | 0.0 | 16.41 Other | | 0.0188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746717 ave 746717 max 746717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746717 Ave neighs/atom = 373.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.546540117166, Press = 0.75939341374212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -255479.09 -11078.622 -257285.22 -11156.943 303.11112 303.11112 26406.674 26406.674 2571.3647 2605.4352 39000 -255599.74 -11083.854 -257391.77 -11161.563 300.74483 300.74483 26451.183 26451.183 -2510.0316 -2543.2896 Loop time of 357.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.421 hours/ns, 2.794 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.46 | 300.46 | 300.46 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094694 | 0.094694 | 0.094694 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.334 | 57.334 | 57.334 | 0.0 | 16.02 Other | | 0.03191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746841 ave 746841 max 746841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746841 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634015979725, Press = -0.20326709440966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -255599.74 -11083.854 -257391.77 -11161.563 300.74483 300.74483 26451.183 26451.183 -2510.0316 -2543.2896 40000 -255513.41 -11080.11 -257272.63 -11156.397 295.23994 295.23994 26407.59 26407.59 2439.1809 2471.5001 Loop time of 360.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.064 hours/ns, 2.776 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.76 | 302.76 | 302.76 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094304 | 0.094304 | 0.094304 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 57.36 | 57.36 | 57.36 | 0.0 | 15.92 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746751 ave 746751 max 746751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746751 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.670664953044, Press = 0.150330191916255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -255513.41 -11080.11 -257272.63 -11156.397 295.23994 295.23994 26407.59 26407.59 2439.1809 2471.5001 41000 -255610.85 -11084.335 -257268.23 -11156.206 278.1483 278.1483 26460.817 26460.817 -3471.438 -3517.4346 Loop time of 358.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.486 hours/ns, 2.792 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.3 | 300.3 | 300.3 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091076 | 0.091076 | 0.091076 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.736 | 57.736 | 57.736 | 0.0 | 16.12 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746806 ave 746806 max 746806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746806 Ave neighs/atom = 373.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734552141183, Press = 0.311889446435714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -255610.85 -11084.335 -257268.23 -11156.206 278.1483 278.1483 26460.817 26460.817 -3471.438 -3517.4346 42000 -255531.35 -11080.888 -257322.64 -11158.566 300.62051 300.62051 26382.911 26382.911 5080.059 5147.3698 Loop time of 362.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.737 hours/ns, 2.757 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.55 | 303.55 | 303.55 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 58.975 | 58.975 | 58.975 | 0.0 | 16.26 Other | | 0.01942 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746543 ave 746543 max 746543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746543 Ave neighs/atom = 373.272 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800089717442, Press = -0.606290328748066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -255531.35 -11080.888 -257322.64 -11158.566 300.62051 300.62051 26382.911 26382.911 5080.059 5147.3698 43000 -255641.78 -11085.677 -257398.7 -11161.864 294.85176 294.85176 26451.76 26451.76 -2636.2286 -2671.1586 Loop time of 367.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.161 hours/ns, 2.719 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.35 | 308.35 | 308.35 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075869 | 0.075869 | 0.075869 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.336 | 59.336 | 59.336 | 0.0 | 16.13 Other | | 0.01861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746950 ave 746950 max 746950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746950 Ave neighs/atom = 373.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823958513674, Press = 0.879277154255663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -255641.78 -11085.677 -257398.7 -11161.864 294.85176 294.85176 26451.76 26451.76 -2636.2286 -2671.1586 44000 -255537.93 -11081.173 -257266.35 -11156.125 290.07004 290.07004 26416.987 26416.987 1460.9577 1480.3154 Loop time of 356.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.049 hours/ns, 2.804 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.12 | 299.12 | 299.12 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07702 | 0.07702 | 0.07702 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.335 | 57.335 | 57.335 | 0.0 | 16.08 Other | | 0.04111 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746852 ave 746852 max 746852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746852 Ave neighs/atom = 373.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869080750108, Press = -0.306719188009945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -255537.93 -11081.173 -257266.35 -11156.125 290.07004 290.07004 26416.987 26416.987 1460.9577 1480.3154 45000 -255656.01 -11086.294 -257397.01 -11161.791 292.18139 292.18139 26440.105 26440.105 -1379.975 -1398.2597 Loop time of 335.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.080 hours/ns, 2.984 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.04 | 282.04 | 282.04 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076831 | 0.076831 | 0.076831 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 52.957 | 52.957 | 52.957 | 0.0 | 15.80 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746778 ave 746778 max 746778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746778 Ave neighs/atom = 373.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850520784507, Press = 0.791560174154775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -255656.01 -11086.294 -257397.01 -11161.791 292.18139 292.18139 26440.105 26440.105 -1379.975 -1398.2597 46000 -255553.42 -11081.845 -257397.32 -11161.804 309.45098 309.45098 26414.817 26414.817 1593.5294 1614.6437 Loop time of 333.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.551 hours/ns, 3.001 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.5 | 279.5 | 279.5 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076387 | 0.076387 | 0.076387 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 53.566 | 53.566 | 53.566 | 0.0 | 16.08 Other | | 0.0451 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746784 ave 746784 max 746784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746784 Ave neighs/atom = 373.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844093950765, Press = -0.717870633287463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -255553.42 -11081.845 -257397.32 -11161.804 309.45098 309.45098 26414.817 26414.817 1593.5294 1614.6437 47000 -255627.6 -11085.062 -257380.67 -11161.082 294.20612 294.20612 26455.298 26455.298 -2921.6696 -2960.3817 Loop time of 334.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.831 hours/ns, 2.992 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.85 | 279.85 | 279.85 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.193 | 54.193 | 54.193 | 0.0 | 16.22 Other | | 0.04512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746890 ave 746890 max 746890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746890 Ave neighs/atom = 373.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.786465660705, Press = 2.4919481045046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -255627.6 -11085.062 -257380.67 -11161.082 294.20612 294.20612 26455.298 26455.298 -2921.6696 -2960.3817 48000 -255619.18 -11084.697 -257379.54 -11161.033 295.43035 295.43035 26415.875 26415.875 1403.4064 1422.0015 Loop time of 334.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 92.876 hours/ns, 2.991 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.05 | 280.05 | 280.05 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.172 | 54.172 | 54.172 | 0.0 | 16.20 Other | | 0.01863 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746720 ave 746720 max 746720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746720 Ave neighs/atom = 373.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776589744167, Press = -1.49211511179577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -255619.18 -11084.697 -257379.54 -11161.033 295.43035 295.43035 26415.875 26415.875 1403.4064 1422.0015 49000 -255578.21 -11082.92 -257283.45 -11156.866 286.17963 286.17963 26433.8 26433.8 -439.19887 -445.01825 Loop time of 342.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.236 hours/ns, 2.917 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.38 | 286.38 | 286.38 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 56.319 | 56.319 | 56.319 | 0.0 | 16.43 Other | | 0.03235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746895 ave 746895 max 746895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746895 Ave neighs/atom = 373.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.725496775791, Press = 1.31919254780659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -255578.21 -11082.92 -257283.45 -11156.866 286.17963 286.17963 26433.8 26433.8 -439.19887 -445.01825 50000 -255622.51 -11084.841 -257377.49 -11160.944 294.52724 294.52724 26425.922 26425.922 272.87466 276.49025 Loop time of 330.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.920 hours/ns, 3.022 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.73 | 277.73 | 277.73 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098065 | 0.098065 | 0.098065 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 53.063 | 53.063 | 53.063 | 0.0 | 16.04 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746662 ave 746662 max 746662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746662 Ave neighs/atom = 373.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73330989026, Press = -0.701403516163352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -255622.51 -11084.841 -257377.49 -11160.944 294.52724 294.52724 26425.922 26425.922 272.87466 276.49025 51000 -255587.34 -11083.316 -257315.29 -11158.247 289.99174 289.99174 26430.781 26430.781 -134.06528 -135.84165 Loop time of 327.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 91.002 hours/ns, 3.052 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.38 | 274.38 | 274.38 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077657 | 0.077657 | 0.077657 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.133 | 53.133 | 53.133 | 0.0 | 16.22 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746818 ave 746818 max 746818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746818 Ave neighs/atom = 373.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.75601993053, Press = 1.43875868575208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -255587.34 -11083.316 -257315.29 -11158.247 289.99174 289.99174 26430.781 26430.781 -134.06528 -135.84165 52000 -255627.88 -11085.074 -257301.56 -11157.652 280.88237 280.88237 26427.98 26427.98 126.90539 128.58689 Loop time of 328.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.142 hours/ns, 3.048 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.94 | 274.94 | 274.94 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07616 | 0.07616 | 0.07616 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 53.075 | 53.075 | 53.075 | 0.0 | 16.18 Other | | 0.01881 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746899 ave 746899 max 746899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746899 Ave neighs/atom = 373.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776116238616, Press = -1.26384476545559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -255627.88 -11085.074 -257301.56 -11157.652 280.88237 280.88237 26427.98 26427.98 126.90539 128.58689 53000 -255593.59 -11083.587 -257321.38 -11158.511 289.96385 289.96385 26424.631 26424.631 485.02729 491.45391 Loop time of 333.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.559 hours/ns, 3.001 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.51 | 279.51 | 279.51 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.571 | 53.571 | 53.571 | 0.0 | 16.08 Other | | 0.01871 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746801 ave 746801 max 746801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746801 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821573067946, Press = 2.03896189297871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -255593.59 -11083.587 -257321.38 -11158.511 289.96385 289.96385 26424.631 26424.631 485.02729 491.45391 54000 -255587.66 -11083.33 -257359.5 -11160.164 297.35565 297.35565 26435.053 26435.053 -665.74219 -674.56328 Loop time of 304.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.712 hours/ns, 3.279 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.96 | 255.96 | 255.96 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077481 | 0.077481 | 0.077481 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 48.91 | 48.91 | 48.91 | 0.0 | 16.04 Other | | 0.01881 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746686 ave 746686 max 746686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746686 Ave neighs/atom = 373.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.812336098595, Press = -0.697102304141653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -255587.66 -11083.33 -257359.5 -11160.164 297.35565 297.35565 26435.053 26435.053 -665.74219 -674.56328 55000 -255613.58 -11084.454 -257367.63 -11160.517 294.37145 294.37145 26424.121 26424.121 572.58394 580.17068 Loop time of 305.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.740 hours/ns, 3.278 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.99 | 255.99 | 255.99 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07496 | 0.07496 | 0.07496 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 48.98 | 48.98 | 48.98 | 0.0 | 16.06 Other | | 0.0188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746848 ave 746848 max 746848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746848 Ave neighs/atom = 373.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846883528813, Press = 0.791318918353232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -255613.58 -11084.454 -257367.63 -11160.517 294.37145 294.37145 26424.121 26424.121 572.58394 580.17068 56000 -255505.3 -11079.758 -257330.3 -11158.898 306.27855 306.27855 26435.989 26435.989 -591.65004 -599.4894 Loop time of 298.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 82.950 hours/ns, 3.349 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.74 | 250.74 | 250.74 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076598 | 0.076598 | 0.076598 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 47.788 | 47.788 | 47.788 | 0.0 | 16.00 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746849 ave 746849 max 746849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746849 Ave neighs/atom = 373.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896485835221, Press = -0.0762464743639338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -255505.3 -11079.758 -257330.3 -11158.898 306.27855 306.27855 26435.989 26435.989 -591.65004 -599.4894 57000 -255631.28 -11085.221 -257360.08 -11160.189 290.13405 290.13405 26419.947 26419.947 904.63956 916.62603 Loop time of 307.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.342 hours/ns, 3.255 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.26 | 257.26 | 257.26 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 49.842 | 49.842 | 49.842 | 0.0 | 16.22 Other | | 0.0321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746657 ave 746657 max 746657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746657 Ave neighs/atom = 373.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912076907818, Press = 0.785356023554746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -255631.28 -11085.221 -257360.08 -11160.189 290.13405 290.13405 26419.947 26419.947 904.63956 916.62603 58000 -255548.35 -11081.625 -257290.06 -11157.153 292.30077 292.30077 26456.886 26456.886 -2815.2176 -2852.5192 Loop time of 304.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.661 hours/ns, 3.281 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.29 | 255.29 | 255.29 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081129 | 0.081129 | 0.081129 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 49.386 | 49.386 | 49.386 | 0.0 | 16.20 Other | | 0.01855 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746802 ave 746802 max 746802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746802 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902009675432, Press = -1.005051897432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -255548.35 -11081.625 -257290.06 -11157.153 292.30077 292.30077 26456.886 26456.886 -2815.2176 -2852.5192 59000 -255655.99 -11086.293 -257390.5 -11161.509 291.0917 291.0917 26400.477 26400.477 2965.5609 3004.8546 Loop time of 305.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.944 hours/ns, 3.270 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.3 | 256.3 | 256.3 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07645 | 0.07645 | 0.07645 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 49.408 | 49.408 | 49.408 | 0.0 | 16.16 Other | | 0.01866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746617 ave 746617 max 746617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746617 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88081881754, Press = 1.25152852625619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -255655.99 -11086.293 -257390.5 -11161.509 291.0917 291.0917 26400.477 26400.477 2965.5609 3004.8546 60000 -255574.24 -11082.748 -257355.95 -11160.01 299.01385 299.01385 26449.759 26449.759 -2175.9893 -2204.8212 Loop time of 306.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.066 hours/ns, 3.265 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.7 | 256.7 | 256.7 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088712 | 0.088712 | 0.088712 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 49.431 | 49.431 | 49.431 | 0.0 | 16.14 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746947 ave 746947 max 746947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746947 Ave neighs/atom = 373.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85233690936, Press = -0.199639557048618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -255574.24 -11082.748 -257355.95 -11160.01 299.01385 299.01385 26449.759 26449.759 -2175.9893 -2204.8212 61000 -255586.69 -11083.288 -257322.43 -11158.557 291.29782 291.29782 26415.096 26415.096 1504.1169 1524.0464 Loop time of 306.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.106 hours/ns, 3.264 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.62 | 256.62 | 256.62 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089278 | 0.089278 | 0.089278 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 49.649 | 49.649 | 49.649 | 0.0 | 16.20 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846948242011, Press = 0.42968342353289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -255586.69 -11083.288 -257322.43 -11158.557 291.29782 291.29782 26415.096 26415.096 1504.1169 1524.0464 62000 -255593.84 -11083.598 -257311.36 -11158.077 288.24024 288.24024 26438.47 26438.47 -1031.8482 -1045.5202 Loop time of 295.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.292 ns/day, 82.212 hours/ns, 3.379 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.74 | 247.74 | 247.74 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 48.102 | 48.102 | 48.102 | 0.0 | 16.25 Other | | 0.01879 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746839 ave 746839 max 746839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746839 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894535064103, Press = 0.237434646621717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -255593.84 -11083.598 -257311.36 -11158.077 288.24024 288.24024 26438.47 26438.47 -1031.8482 -1045.5202 63000 -255556.59 -11081.983 -257325.13 -11158.674 296.80199 296.80199 26424.57 26424.57 548.85198 556.12427 Loop time of 306.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.139 hours/ns, 3.263 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.42 | 257.42 | 257.42 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 48.974 | 48.974 | 48.974 | 0.0 | 15.98 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746796 ave 746796 max 746796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746796 Ave neighs/atom = 373.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9078817217, Press = 0.173809686752079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -255556.59 -11081.983 -257325.13 -11158.674 296.80199 296.80199 26424.57 26424.57 548.85198 556.12427 64000 -255622.06 -11084.822 -257374.43 -11160.812 294.08916 294.08916 26431.85 26431.85 -346.28969 -350.87803 Loop time of 307.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.399 hours/ns, 3.253 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.68 | 257.68 | 257.68 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0743 | 0.0743 | 0.0743 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 49.66 | 49.66 | 49.66 | 0.0 | 16.15 Other | | 0.01886 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746782 ave 746782 max 746782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746782 Ave neighs/atom = 373.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91331518271, Press = 0.200653892724691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -255622.06 -11084.822 -257374.43 -11160.812 294.08916 294.08916 26431.85 26431.85 -346.28969 -350.87803 65000 -255504.19 -11079.71 -257312.57 -11158.129 303.48742 303.48742 26427.752 26427.752 359.47562 364.23867 Loop time of 306.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.074 hours/ns, 3.265 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.73 | 256.73 | 256.73 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088605 | 0.088605 | 0.088605 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 49.431 | 49.431 | 49.431 | 0.0 | 16.14 Other | | 0.0186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746809 ave 746809 max 746809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746809 Ave neighs/atom = 373.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 26429.0489300622 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0