# 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 5.355957195162773*${_u_distance}
variable latticeconst_converted equal 5.355957195162773*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.35595719516277
Lattice spacing in x,y,z = 5.3559572 5.3559572 5.3559572
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (53.559572 53.559572 53.559572)
  create_atoms CPU = 0.008 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Si
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style reax/c  NULL safezone 3.0 mincap 100
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXqTfWVS/ffield-CaSiOH-lammps.reax.txt Si
WARNING: Van der Waals parameters for element SI indicate inner wall+shielding, but earlier atoms indicate a different van der Waals method. This may cause division-by-zero errors. Keeping van der Waals setting for earlier atoms. (src/REAXFF/reaxff_ffield.cpp:251)
WARNING: Changed valency_val to valency_boc for X (src/REAXFF/reaxff_ffield.cpp:296)
fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 153642.474252245    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*${_u_distance})
variable      V0_metal equal 153642.474252245/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 153642.474252245*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 153642.474252245 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 100               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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_714124634215_000#item-citation

- pair reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

- fix qeq/reaxff command:

@Article{Aktulga12,
 author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
 title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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 = 9 9 9
  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: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 893.6 | 893.6 | 893.6 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -831178.14     -36043.295     -838644.73     -36367.077      313.15         313.15         153642.47      153642.47      2221.5116      2250.9466    
      1000  -823043.75     -35690.555     -830754.02     -36024.903      323.36979      323.36979      153362.24      153362.24      763.92031      774.04225    
Loop time of 1824.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 506.757 hours/ns, 0.548 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1447.8     | 1447.8     | 1447.8     |   0.0 | 79.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4657     | 0.4657     | 0.4657     |   0.0 |  0.03
Output  | 0.00038521 | 0.00038521 | 0.00038521 |   0.0 |  0.00
Modify  | 375.89     | 375.89     | 375.89     |   0.0 | 20.60
Other   |            | 0.1964     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15171 ave       15171 max       15171 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8731e+06 ave  1.8731e+06 max  1.8731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1873098
Ave neighs/atom = 234.13725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -823043.75     -35690.555     -830754.02     -36024.903      323.36979      323.36979      153362.24      153362.24      763.92031      774.04225    
      2000  -823937.52     -35729.312     -830845.74     -36028.881      289.73199      289.73199      153523.04      153523.04     -547.50062     -554.755      
Loop time of 1729.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 480.285 hours/ns, 0.578 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1368       | 1368       | 1368       |   0.0 | 79.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45511    | 0.45511    | 0.45511    |   0.0 |  0.03
Output  | 0.00042012 | 0.00042012 | 0.00042012 |   0.0 |  0.00
Modify  | 360.34     | 360.34     | 360.34     |   0.0 | 20.84
Other   |            | 0.1863     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15790 ave       15790 max       15790 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83388e+06 ave 1.83388e+06 max 1.83388e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833884
Ave neighs/atom = 229.2355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -823937.52     -35729.312     -830845.74     -36028.881      289.73199      289.73199      153523.04      153523.04     -547.50062     -554.755      
      3000  -823378.91     -35705.088     -830946.52     -36033.251      317.38699      317.38699      153547.91      153547.91     -347.8313      -352.44006    
Loop time of 1717.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 477.006 hours/ns, 0.582 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1356.1     | 1356.1     | 1356.1     |   0.0 | 78.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45384    | 0.45384    | 0.45384    |   0.0 |  0.03
Output  | 0.0002961  | 0.0002961  | 0.0002961  |   0.0 |  0.00
Modify  | 360.48     | 360.48     | 360.48     |   0.0 | 20.99
Other   |            | 0.1838     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15829 ave       15829 max       15829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83288e+06 ave 1.83288e+06 max 1.83288e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832876
Ave neighs/atom = 229.1095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -823378.91     -35705.088     -830946.52     -36033.251      317.38699      317.38699      153547.91      153547.91     -347.8313      -352.44006    
      4000  -823765.92     -35721.871     -831068.65     -36038.547      306.27751      306.27751      153591.67      153591.67     -636.4452      -644.8781     
Loop time of 1650.57 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 458.490 hours/ns, 0.606 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1299.3     | 1299.3     | 1299.3     |   0.0 | 78.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.43827    | 0.43827    | 0.43827    |   0.0 |  0.03
Output  | 0.00035181 | 0.00035181 | 0.00035181 |   0.0 |  0.00
Modify  | 350.65     | 350.65     | 350.65     |   0.0 | 21.24
Other   |            | 0.1774     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15748 ave       15748 max       15748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83233e+06 ave 1.83233e+06 max 1.83233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832332
Ave neighs/atom = 229.0415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -823765.92     -35721.871     -831068.65     -36038.547      306.27751      306.27751      153591.67      153591.67     -636.4452      -644.8781     
      5000  -823530.23     -35711.65      -830903.06     -36031.367      309.21791      309.21791      153438.72      153438.72      217.45303      220.33428    
Loop time of 1673.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 464.777 hours/ns, 0.598 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1318.8     | 1318.8     | 1318.8     |   0.0 | 78.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45238    | 0.45238    | 0.45238    |   0.0 |  0.03
Output  | 0.00033919 | 0.00033919 | 0.00033919 |   0.0 |  0.00
Modify  | 353.8      | 353.8      | 353.8      |   0.0 | 21.15
Other   |            | 0.1792     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15821 ave       15821 max       15821 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83181e+06 ave 1.83181e+06 max 1.83181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831812
Ave neighs/atom = 228.9765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 317.389664885275, Press = 229.217544355013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -823530.23     -35711.65      -830903.06     -36031.367      309.21791      309.21791      153438.72      153438.72      217.45303      220.33428    
      6000  -823625.15     -35715.767     -831055.35     -36037.97       311.62366      311.62366      153519.5       153519.5      -63.318902     -64.157877    
Loop time of 1671.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.052 ns/day, 464.321 hours/ns, 0.598 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1318       | 1318       | 1318       |   0.0 | 78.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45015    | 0.45015    | 0.45015    |   0.0 |  0.03
Output  | 0.00028035 | 0.00028035 | 0.00028035 |   0.0 |  0.00
Modify  | 352.88     | 352.88     | 352.88     |   0.0 | 21.11
Other   |            | 0.1798     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83367e+06 ave 1.83367e+06 max 1.83367e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833674
Ave neighs/atom = 229.20925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.829700650753, Press = 5.97641849389527
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -823625.15     -35715.767     -831055.35     -36037.97       311.62366      311.62366      153519.5       153519.5      -63.318902     -64.157877    
      7000  -823665.15     -35717.501     -831073.24     -36038.746      310.69658      310.69658      153283.13      153283.13      1215.9661      1232.0776    
Loop time of 1901.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 528.243 hours/ns, 0.526 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1513.6     | 1513.6     | 1513.6     |   0.0 | 79.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.4988     | 0.4988     | 0.4988     |   0.0 |  0.03
Output  | 0.00034815 | 0.00034815 | 0.00034815 |   0.0 |  0.00
Modify  | 387.4      | 387.4      | 387.4      |   0.0 | 20.37
Other   |            | 0.1996     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15793 ave       15793 max       15793 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83168e+06 ave 1.83168e+06 max 1.83168e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831680
Ave neighs/atom = 228.96
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.367531076707, Press = 26.9878979747758
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -823665.15     -35717.501     -831073.24     -36038.746      310.69658      310.69658      153283.13      153283.13      1215.9661      1232.0776    
      8000  -823486.06     -35709.735     -831148.99     -36042.031      321.3845       321.3845       153533.04      153533.04     -32.930274     -33.3666      
Loop time of 1924.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 534.701 hours/ns, 0.520 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1532.5     | 1532.5     | 1532.5     |   0.0 | 79.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50564    | 0.50564    | 0.50564    |   0.0 |  0.03
Output  | 0.00033576 | 0.00033576 | 0.00033576 |   0.0 |  0.00
Modify  | 391.76     | 391.76     | 391.76     |   0.0 | 20.35
Other   |            | 0.2012     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15935 ave       15935 max       15935 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:      1.836e+06 ave   1.836e+06 max   1.836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835999
Ave neighs/atom = 229.49988
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.122509270839, Press = 3.22290954303182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -823486.06     -35709.735     -831148.99     -36042.031      321.3845       321.3845       153533.04      153533.04     -32.930273     -33.3666      
      9000  -823763.95     -35721.786     -830990.48     -36035.158      303.08186      303.08186      153390.19      153390.19      519.92744      526.81648    
Loop time of 1853.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 514.837 hours/ns, 0.540 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1471.9     | 1471.9     | 1471.9     |   0.0 | 79.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48304    | 0.48304    | 0.48304    |   0.0 |  0.03
Output  | 0.00029485 | 0.00029485 | 0.00029485 |   0.0 |  0.00
Modify  | 380.83     | 380.83     | 380.83     |   0.0 | 20.55
Other   |            | 0.1963     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15767 ave       15767 max       15767 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83244e+06 ave 1.83244e+06 max 1.83244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832436
Ave neighs/atom = 229.0545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.157497449641, Press = 2.79917478588767
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -823763.95     -35721.786     -830990.48     -36035.158      303.08186      303.08186      153390.19      153390.19      519.92744      526.81648    
     10000  -823497.53     -35710.232     -830883.98     -36030.539      309.78915      309.78915      153552.69      153552.69     -379.13709     -384.16066    
Loop time of 1875.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 520.976 hours/ns, 0.533 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1492.4     | 1492.4     | 1492.4     |   0.0 | 79.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48941    | 0.48941    | 0.48941    |   0.0 |  0.03
Output  | 0.00049561 | 0.00049561 | 0.00049561 |   0.0 |  0.00
Modify  | 382.44     | 382.44     | 382.44     |   0.0 | 20.39
Other   |            | 0.1976     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15847 ave       15847 max       15847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83493e+06 ave 1.83493e+06 max 1.83493e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1834931
Ave neighs/atom = 229.36638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.190046778721, Press = 2.70523212036148
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -823497.53     -35710.232     -830883.98     -36030.539      309.78915      309.78915      153552.69      153552.69     -379.13709     -384.16066    
     11000  -823596.6      -35714.528     -831197.37     -36044.129      318.77748      318.77748      153415.66      153415.66      687.31017      696.41703    
Loop time of 1706.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.051 ns/day, 473.921 hours/ns, 0.586 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1345.9     | 1345.9     | 1345.9     |   0.0 | 78.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45324    | 0.45324    | 0.45324    |   0.0 |  0.03
Output  | 0.00027989 | 0.00027989 | 0.00027989 |   0.0 |  0.00
Modify  | 359.6      | 359.6      | 359.6      |   0.0 | 21.08
Other   |            | 0.1826     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15747 ave       15747 max       15747 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83132e+06 ave 1.83132e+06 max 1.83132e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831321
Ave neighs/atom = 228.91512
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.287216549116, Press = 2.00373757704898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -823596.6      -35714.528     -831197.37     -36044.129      318.77748      318.77748      153415.66      153415.66      687.31017      696.41703    
     12000  -823545.32     -35712.305     -831102.64     -36040.021      316.95507      316.95507      153748.31      153748.31     -1343.7691     -1361.5741    
Loop time of 1737.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.050 ns/day, 482.713 hours/ns, 0.575 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1374.9     | 1374.9     | 1374.9     |   0.0 | 79.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.45299    | 0.45299    | 0.45299    |   0.0 |  0.03
Output  | 0.00057296 | 0.00057296 | 0.00057296 |   0.0 |  0.00
Modify  | 362.26     | 362.26     | 362.26     |   0.0 | 20.85
Other   |            | 0.183      |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15801 ave       15801 max       15801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:     1.8333e+06 ave  1.8333e+06 max  1.8333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833301
Ave neighs/atom = 229.16262
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.497477424662, Press = -0.587187825670151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -823545.32     -35712.305     -831102.64     -36040.021      316.95507      316.95507      153748.31      153748.31     -1343.7691     -1361.5741    
     13000  -823656.98     -35717.147     -831146.55     -36041.925      314.11371      314.11371      153419.34      153419.34      566.49         573.99599    
Loop time of 1871.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 519.895 hours/ns, 0.534 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1489.3     | 1489.3     | 1489.3     |   0.0 | 79.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49049    | 0.49049    | 0.49049    |   0.0 |  0.03
Output  | 0.00041387 | 0.00041387 | 0.00041387 |   0.0 |  0.00
Modify  | 381.64     | 381.64     | 381.64     |   0.0 | 20.39
Other   |            | 0.1989     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15778 ave       15778 max       15778 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.82937e+06 ave 1.82937e+06 max 1.82937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1829371
Ave neighs/atom = 228.67138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.606472440688, Press = 0.438897891608846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -823656.98     -35717.147     -831146.55     -36041.925      314.11371      314.11371      153419.34      153419.34      566.49         573.99599    
     14000  -823547        -35712.377     -831088.22     -36039.396      316.28011      316.28011      153630.62      153630.62     -651.73208     -660.36753    
Loop time of 1933.62 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 537.116 hours/ns, 0.517 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1539.4     | 1539.4     | 1539.4     |   0.0 | 79.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50698    | 0.50698    | 0.50698    |   0.0 |  0.03
Output  | 0.00039576 | 0.00039576 | 0.00039576 |   0.0 |  0.00
Modify  | 393.49     | 393.49     | 393.49     |   0.0 | 20.35
Other   |            | 0.2021     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15765 ave       15765 max       15765 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83375e+06 ave 1.83375e+06 max 1.83375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1833751
Ave neighs/atom = 229.21887
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.533519625788, Press = 2.90801713971607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -823547        -35712.377     -831088.22     -36039.396      316.28011      316.28011      153630.62      153630.62     -651.73208     -660.36753    
     15000  -823679.19     -35718.11      -831032.77     -36036.991      308.4101       308.4101       153477.23      153477.23      121.87632      123.49118    
Loop time of 1909.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 530.404 hours/ns, 0.524 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1520.4     | 1520.4     | 1520.4     |   0.0 | 79.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50168    | 0.50168    | 0.50168    |   0.0 |  0.03
Output  | 0.00034319 | 0.00034319 | 0.00034319 |   0.0 |  0.00
Modify  | 388.31     | 388.31     | 388.31     |   0.0 | 20.34
Other   |            | 0.2019     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15753 ave       15753 max       15753 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83053e+06 ave 1.83053e+06 max 1.83053e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830532
Ave neighs/atom = 228.8165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.49375946432, Press = 3.05933018237113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -823679.19     -35718.11      -831032.77     -36036.991      308.4101       308.4101       153477.23      153477.23      121.87632      123.49118    
     16000  -823493.63     -35710.063     -831012.58     -36036.116      315.34611      315.34611      153583.54      153583.54     -438.54438     -444.35509    
Loop time of 1817.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.048 ns/day, 504.857 hours/ns, 0.550 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1442.1     | 1442.1     | 1442.1     |   0.0 | 79.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47747    | 0.47747    | 0.47747    |   0.0 |  0.03
Output  | 0.00026978 | 0.00026978 | 0.00026978 |   0.0 |  0.00
Modify  | 374.76     | 374.76     | 374.76     |   0.0 | 20.62
Other   |            | 0.1905     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83291e+06 ave 1.83291e+06 max 1.83291e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832909
Ave neighs/atom = 229.11363
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.46538262743, Press = 1.1356007811565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.1 | 892.1 | 892.1 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -823493.63     -35710.063     -831012.58     -36036.116      315.34611      315.34611      153583.54      153583.54     -438.54438     -444.35509    
     17000  -823618.54     -35715.48      -831058.28     -36038.097      312.02365      312.02365      153343.2       153343.2       978.58977      991.55608    
Loop time of 1839.1 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.047 ns/day, 510.862 hours/ns, 0.544 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1460.8     | 1460.8     | 1460.8     |   0.0 | 79.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.47761    | 0.47761    | 0.47761    |   0.0 |  0.03
Output  | 0.00032941 | 0.00032941 | 0.00032941 |   0.0 |  0.00
Modify  | 377.65     | 377.65     | 377.65     |   0.0 | 20.53
Other   |            | 0.1945     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15741 ave       15741 max       15741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83078e+06 ave 1.83078e+06 max 1.83078e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1830781
Ave neighs/atom = 228.84762
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.444581625474, Press = 1.40277797119719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.3 | 892.3 | 892.3 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -823618.54     -35715.48      -831058.28     -36038.097      312.02365      312.02365      153343.2       153343.2       978.58977      991.55608    
     18000  -823670.26     -35717.723     -831119.65     -36040.759      312.42875      312.42875      153529.26      153529.26     -11.721447     -11.876756    
Loop time of 1780.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.049 ns/day, 494.480 hours/ns, 0.562 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1410.9     | 1410.9     | 1410.9     |   0.0 | 79.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.46199    | 0.46199    | 0.46199    |   0.0 |  0.03
Output  | 0.0003129  | 0.0003129  | 0.0003129  |   0.0 |  0.00
Modify  | 368.56     | 368.56     | 368.56     |   0.0 | 20.70
Other   |            | 0.1897     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15883 ave       15883 max       15883 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83519e+06 ave 1.83519e+06 max 1.83519e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1835188
Ave neighs/atom = 229.3985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.404009516534, Press = 1.12697707624751
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -823670.26     -35717.723     -831119.65     -36040.759      312.42875      312.42875      153529.26      153529.26     -11.721447     -11.876756    
     19000  -823688.13     -35718.498     -831252.44     -36046.517      317.24836      317.24836      153455.45      153455.45      461.49842      467.61328    
Loop time of 1906.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 529.469 hours/ns, 0.525 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1517.8     | 1517.8     | 1517.8     |   0.0 | 79.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.49945    | 0.49945    | 0.49945    |   0.0 |  0.03
Output  | 0.00040745 | 0.00040745 | 0.00040745 |   0.0 |  0.00
Modify  | 387.61     | 387.61     | 387.61     |   0.0 | 20.34
Other   |            | 0.2007     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15816 ave       15816 max       15816 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83169e+06 ave 1.83169e+06 max 1.83169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831689
Ave neighs/atom = 228.96113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.414421998832, Press = 0.833080535295642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -823688.13     -35718.498     -831252.44     -36046.517      317.24836      317.24836      153455.45      153455.45      461.49842      467.61328    
     20000  -823458.89     -35708.557     -831081.43     -36039.102      319.69045      319.69045      153583.5       153583.5      -387.49853     -392.63289    
Loop time of 1916.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.045 ns/day, 532.489 hours/ns, 0.522 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1526.7     | 1526.7     | 1526.7     |   0.0 | 79.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.50405    | 0.50405    | 0.50405    |   0.0 |  0.03
Output  | 0.00030919 | 0.00030919 | 0.00030919 |   0.0 |  0.00
Modify  | 389.52     | 389.52     | 389.52     |   0.0 | 20.32
Other   |            | 0.2017     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15780 ave       15780 max       15780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83266e+06 ave 1.83266e+06 max 1.83266e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832657
Ave neighs/atom = 229.08212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.453568124311, Press = 0.086348533374952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -823458.89     -35708.557     -831081.43     -36039.102      319.69045      319.69045      153583.5       153583.5      -387.49853     -392.63289    
     21000  -823586.91     -35714.108     -830976.24     -36034.54       309.90966      309.90966      153539.39      153539.39     -246.09515     -249.35591    
Loop time of 1873.35 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.046 ns/day, 520.375 hours/ns, 0.534 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1489.9     | 1489.9     | 1489.9     |   0.0 | 79.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.48705    | 0.48705    | 0.48705    |   0.0 |  0.03
Output  | 0.00027209 | 0.00027209 | 0.00027209 |   0.0 |  0.00
Modify  | 382.72     | 382.72     | 382.72     |   0.0 | 20.43
Other   |            | 0.1985     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15749 ave       15749 max       15749 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83115e+06 ave 1.83115e+06 max 1.83115e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831150
Ave neighs/atom = 228.89375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.400106429126, Press = 0.763495560258108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -823586.91     -35714.108     -830976.24     -36034.54       309.90966      309.90966      153539.39      153539.39     -246.09515     -249.35591    
     22000  -823635.75     -35716.226     -831122.71     -36040.892      314.00423      314.00423      153547.55      153547.55     -195.78794     -198.38213    
Loop time of 1630.97 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.053 ns/day, 453.047 hours/ns, 0.613 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1283.9     | 1283.9     | 1283.9     |   0.0 | 78.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42385    | 0.42385    | 0.42385    |   0.0 |  0.03
Output  | 0.00026966 | 0.00026966 | 0.00026966 |   0.0 |  0.00
Modify  | 346.48     | 346.48     | 346.48     |   0.0 | 21.24
Other   |            | 0.1743     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15733 ave       15733 max       15733 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83192e+06 ave 1.83192e+06 max 1.83192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1831924
Ave neighs/atom = 228.9905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.361082946969, Press = 1.28046231439458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 892.2 | 892.2 | 892.2 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -823635.75     -35716.226     -831122.71     -36040.892      314.00423      314.00423      153547.55      153547.55     -195.78794     -198.38213    
     23000  -823512        -35710.86      -830999.58     -36035.552      314.03009      314.03009      153492.84      153492.84     -24.981905     -25.312915    
Loop time of 1637.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.053 ns/day, 454.891 hours/ns, 0.611 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1290.2     | 1290.2     | 1290.2     |   0.0 | 78.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.42826    | 0.42826    | 0.42826    |   0.0 |  0.03
Output  | 0.00027512 | 0.00027512 | 0.00027512 |   0.0 |  0.00
Modify  | 346.8      | 346.8      | 346.8      |   0.0 | 21.18
Other   |            | 0.1753     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          15803 ave       15803 max       15803 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.83239e+06 ave 1.83239e+06 max 1.83239e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1832391
Ave neighs/atom = 229.04888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
153509.758581659

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0