# 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 5.526318043470383*${_u_distance}
variable latticeconst_converted equal 5.526318043470383*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.52631804347038
Lattice spacing in x,y,z = 5.526318 5.526318 5.526318
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.26318 55.26318 55.26318)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== 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-XXXXXXY4X6S8/ffield-CaSiOH-lammps.reax.txt Ca
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 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 168774.809224151    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*1*${_u_distance})
variable      V0_metal equal 168774.809224151/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 168774.809224151*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 168774.809224151 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 100               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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 10 10 10
  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) = 443 | 443 | 443 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -308932.77     -13396.593     -312188.79     -13537.787      273.15         273.15         168774.81      168774.81      881.86663      893.55137    
      1000  -305328.64     -13240.303     -308680.08     -13385.635      281.15472      281.15472      169454.8       169454.8       385.80223      390.91411    
Loop time of 356.288 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.243 ns/day, 98.969 hours/ns, 2.807 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 323.45     | 323.45     | 323.45     |   0.0 | 90.78
Neigh   | 0.47118    | 0.47118    | 0.47118    |   0.0 |  0.13
Comm    | 0.12455    | 0.12455    | 0.12455    |   0.0 |  0.03
Output  | 0.00018834 | 0.00018834 | 0.00018834 |   0.0 |  0.00
Modify  | 32.222     | 32.222     | 32.222     |   0.0 |  9.04
Other   |            | 0.01795    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         421918 ave      421918 max      421918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 421918
Ave neighs/atom = 105.4795
Neighbor list builds = 5
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -305328.64     -13240.303     -308680.08     -13385.635      281.15472      281.15472      169454.8       169454.8       385.80223      390.91411    
      2000  -305589.17     -13251.6       -308854.83     -13393.213      273.95924      273.95924      169531.22      169531.22     -860.53252     -871.93457    
Loop time of 367.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.235 ns/day, 101.970 hours/ns, 2.724 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.42     | 332.42     | 332.42     |   0.0 | 90.56
Neigh   | 0.62683    | 0.62683    | 0.62683    |   0.0 |  0.17
Comm    | 0.14856    | 0.14856    | 0.14856    |   0.0 |  0.04
Output  | 0.00011205 | 0.00011205 | 0.00011205 |   0.0 |  0.00
Modify  | 33.877     | 33.877     | 33.877     |   0.0 |  9.23
Other   |            | 0.01694    |            |       |  0.00

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423255 ave      423255 max      423255 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423255
Ave neighs/atom = 105.81375
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -305589.17     -13251.6       -308854.83     -13393.213      273.95924      273.95924      169531.22      169531.22     -860.53252     -871.93457    
      3000  -305561.12     -13250.384     -308882.04     -13394.393      278.59432      278.59432      169380.41      169380.41      58.373807      59.14726     
Loop time of 334.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 92.889 hours/ns, 2.990 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.28     | 302.28     | 302.28     |   0.0 | 90.40
Neigh   | 0.6865     | 0.6865     | 0.6865     |   0.0 |  0.21
Comm    | 0.091935   | 0.091935   | 0.091935   |   0.0 |  0.03
Output  | 0.00012341 | 0.00012341 | 0.00012341 |   0.0 |  0.00
Modify  | 31.32      | 31.32      | 31.32      |   0.0 |  9.37
Other   |            | 0.01675    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423618 ave      423618 max      423618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423618
Ave neighs/atom = 105.9045
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -305561.12     -13250.384     -308882.04     -13394.393      278.59432      278.59432      169380.41      169380.41      58.373807      59.14726     
      4000  -305597.55     -13251.964     -308896.68     -13395.028      276.76634      276.76634      169487.43      169487.43     -588.89391     -596.69675    
Loop time of 268.536 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.593 hours/ns, 3.724 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.23     | 243.23     | 243.23     |   0.0 | 90.58
Neigh   | 0.64301    | 0.64301    | 0.64301    |   0.0 |  0.24
Comm    | 0.062842   | 0.062842   | 0.062842   |   0.0 |  0.02
Output  | 0.00011348 | 0.00011348 | 0.00011348 |   0.0 |  0.00
Modify  | 24.575     | 24.575     | 24.575     |   0.0 |  9.15
Other   |            | 0.02761    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422724 ave      422724 max      422724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422724
Ave neighs/atom = 105.681
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -305597.55     -13251.964     -308896.68     -13395.028      276.76634      276.76634      169487.43      169487.43     -588.89391     -596.69675    
      5000  -305581.12     -13251.252     -308847.51     -13392.895      274.01942      274.01942      169348.81      169348.81      898.88095      910.79112    
Loop time of 266.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.031 hours/ns, 3.752 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.96     | 241.96     | 241.96     |   0.0 | 90.79
Neigh   | 0.43415    | 0.43415    | 0.43415    |   0.0 |  0.16
Comm    | 0.036581   | 0.036581   | 0.036581   |   0.0 |  0.01
Output  | 9.4066e-05 | 9.4066e-05 | 9.4066e-05 |   0.0 |  0.00
Modify  | 24.059     | 24.059     | 24.059     |   0.0 |  9.03
Other   |            | 0.01743    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423238 ave      423238 max      423238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423238
Ave neighs/atom = 105.8095
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 274.139594435886, Press = 127.120325259137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -305581.12     -13251.252     -308847.51     -13392.895      274.01942      274.01942      169348.81      169348.81      898.88095      910.79112    
      6000  -305648        -13254.151     -308847.55     -13392.897      268.41277      268.41277      169417.88      169417.88     -184.69234     -187.13951    
Loop time of 247.852 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.349 ns/day, 68.848 hours/ns, 4.035 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.8      | 224.8      | 224.8      |   0.0 | 90.70
Neigh   | 0.59522    | 0.59522    | 0.59522    |   0.0 |  0.24
Comm    | 0.074669   | 0.074669   | 0.074669   |   0.0 |  0.03
Output  | 7.6894e-05 | 7.6894e-05 | 7.6894e-05 |   0.0 |  0.00
Modify  | 22.364     | 22.364     | 22.364     |   0.0 |  9.02
Other   |            | 0.01775    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423134 ave      423134 max      423134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423134
Ave neighs/atom = 105.7835
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.020224538144, Press = -0.523423830163019
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -305648        -13254.151     -308847.55     -13392.897      268.41277      268.41277      169417.88      169417.88     -184.69234     -187.13951    
      7000  -305502.91     -13247.86      -308860.86     -13393.474      281.70154      281.70154      169344.48      169344.48      445.258        451.15766    
Loop time of 243.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.356 ns/day, 67.503 hours/ns, 4.115 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.09     | 220.09     | 220.09     |   0.0 | 90.57
Neigh   | 0.61423    | 0.61423    | 0.61423    |   0.0 |  0.25
Comm    | 0.11088    | 0.11088    | 0.11088    |   0.0 |  0.05
Output  | 7.988e-05  | 7.988e-05  | 7.988e-05  |   0.0 |  0.00
Modify  | 22.182     | 22.182     | 22.182     |   0.0 |  9.13
Other   |            | 0.01663    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423172 ave      423172 max      423172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423172
Ave neighs/atom = 105.793
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.288291817145, Press = 2.99257779298611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -305502.91     -13247.86      -308860.86     -13393.474      281.70154      281.70154      169344.48      169344.48      445.258        451.15766    
      8000  -305656.36     -13254.514     -308891.66     -13394.81       271.41214      271.41214      169334.12      169334.12      572.46389      580.04903    
Loop time of 213.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.404 ns/day, 59.402 hours/ns, 4.676 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.02     | 194.02     | 194.02     |   0.0 | 90.73
Neigh   | 0.45321    | 0.45321    | 0.45321    |   0.0 |  0.21
Comm    | 0.036011   | 0.036011   | 0.036011   |   0.0 |  0.02
Output  | 8.2694e-05 | 8.2694e-05 | 8.2694e-05 |   0.0 |  0.00
Modify  | 19.302     | 19.302     | 19.302     |   0.0 |  9.03
Other   |            | 0.03487    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423029 ave      423029 max      423029 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423029
Ave neighs/atom = 105.75725
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298613448787, Press = 0.313433861511257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -305656.36     -13254.514     -308891.66     -13394.81       271.41214      271.41214      169334.12      169334.12      572.46389      580.04903    
      9000  -305590.29     -13251.649     -308845.08     -13392.79       273.04718      273.04718      169472.73      169472.73     -177.80693     -180.16287    
Loop time of 152.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.566 ns/day, 42.396 hours/ns, 6.552 timesteps/s
96.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.35     | 138.35     | 138.35     |   0.0 | 90.65
Neigh   | 0.3533     | 0.3533     | 0.3533     |   0.0 |  0.23
Comm    | 0.036752   | 0.036752   | 0.036752   |   0.0 |  0.02
Output  | 8.2454e-05 | 8.2454e-05 | 8.2454e-05 |   0.0 |  0.00
Modify  | 13.865     | 13.865     | 13.865     |   0.0 |  9.08
Other   |            | 0.01744    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423497 ave      423497 max      423497 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423497
Ave neighs/atom = 105.87425
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.488539244486, Press = -0.240567516266156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -305590.29     -13251.649     -308845.08     -13392.79       273.04718      273.04718      169472.73      169472.73     -177.80693     -180.16287    
     10000  -305610.15     -13252.51      -308891.59     -13394.807      275.28247      275.28247      169443.47      169443.47     -168.77471     -171.01098    
Loop time of 160.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.540 ns/day, 44.468 hours/ns, 6.247 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.19     | 145.19     | 145.19     |   0.0 | 90.70
Neigh   | 0.40424    | 0.40424    | 0.40424    |   0.0 |  0.25
Comm    | 0.03701    | 0.03701    | 0.03701    |   0.0 |  0.02
Output  | 8.7614e-05 | 8.7614e-05 | 8.7614e-05 |   0.0 |  0.00
Modify  | 14.432     | 14.432     | 14.432     |   0.0 |  9.02
Other   |            | 0.01791    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422807 ave      422807 max      422807 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422807
Ave neighs/atom = 105.70175
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.242721962031, Press = -0.815911172157145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -305610.15     -13252.51      -308891.59     -13394.807      275.28247      275.28247      169443.47      169443.47     -168.77471     -171.01098    
     11000  -305625.42     -13253.173     -308908.83     -13395.554      275.44725      275.44725      169461.4       169461.4      -432.99037     -438.72749    
Loop time of 162.227 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.533 ns/day, 45.063 hours/ns, 6.164 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.96     | 146.96     | 146.96     |   0.0 | 90.59
Neigh   | 0.39432    | 0.39432    | 0.39432    |   0.0 |  0.24
Comm    | 0.039445   | 0.039445   | 0.039445   |   0.0 |  0.02
Output  | 8.6602e-05 | 8.6602e-05 | 8.6602e-05 |   0.0 |  0.00
Modify  | 14.816     | 14.816     | 14.816     |   0.0 |  9.13
Other   |            | 0.01814    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423192 ave      423192 max      423192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423192
Ave neighs/atom = 105.798
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.040629382411, Press = 1.1954659613348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -305625.42     -13253.173     -308908.83     -13395.554      275.44725      275.44725      169461.4       169461.4      -432.99037     -438.72749    
     12000  -305572.06     -13250.859     -308825.78     -13391.953      272.95711      272.95711      169448.32      169448.32     -354.74196     -359.44229    
Loop time of 161.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.536 ns/day, 44.782 hours/ns, 6.203 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.05     | 146.05     | 146.05     |   0.0 | 90.59
Neigh   | 0.34786    | 0.34786    | 0.34786    |   0.0 |  0.22
Comm    | 0.039572   | 0.039572   | 0.039572   |   0.0 |  0.02
Output  | 8.6382e-05 | 8.6382e-05 | 8.6382e-05 |   0.0 |  0.00
Modify  | 14.759     | 14.759     | 14.759     |   0.0 |  9.15
Other   |            | 0.01794    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423040 ave      423040 max      423040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423040
Ave neighs/atom = 105.76
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.931058202713, Press = 0.784972823489941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -305572.06     -13250.859     -308825.78     -13391.953      272.95711      272.95711      169448.32      169448.32     -354.74196     -359.44229    
     13000  -305630.3      -13253.384     -308846.03     -13392.831      269.77037      269.77037      169353.24      169353.24      787.4805       797.91462    
Loop time of 153.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.552 hours/ns, 6.528 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.98     | 138.98     | 138.98     |   0.0 | 90.72
Neigh   | 0.32392    | 0.32392    | 0.32392    |   0.0 |  0.21
Comm    | 0.037809   | 0.037809   | 0.037809   |   0.0 |  0.02
Output  | 7.6704e-05 | 7.6704e-05 | 7.6704e-05 |   0.0 |  0.00
Modify  | 13.832     | 13.832     | 13.832     |   0.0 |  9.03
Other   |            | 0.01752    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423275 ave      423275 max      423275 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423275
Ave neighs/atom = 105.81875
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082972979578, Press = 0.578275864773503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -305630.3      -13253.384     -308846.03     -13392.831      269.77037      269.77037      169353.24      169353.24      787.4805       797.91462    
     14000  -305572.35     -13250.871     -308857.89     -13393.346      275.62686      275.62686      169533.18      169533.18     -974.23197     -987.14054    
Loop time of 145.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.595 ns/day, 40.362 hours/ns, 6.882 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    | 132.14     | 132.14     | 132.14     |   0.0 | 90.94
Neigh   | 0.30367    | 0.30367    | 0.30367    |   0.0 |  0.21
Comm    | 0.034697   | 0.034697   | 0.034697   |   0.0 |  0.02
Output  | 7.4679e-05 | 7.4679e-05 | 7.4679e-05 |   0.0 |  0.00
Modify  | 12.807     | 12.807     | 12.807     |   0.0 |  8.81
Other   |            | 0.01649    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422354 ave      422354 max      422354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422354
Ave neighs/atom = 105.5885
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.241768020847, Press = 1.82240345395762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -305572.35     -13250.871     -308857.89     -13393.346      275.62686      275.62686      169533.18      169533.18     -974.23197     -987.14054    
     15000  -305714.56     -13257.038     -308888.56     -13394.675      266.269        266.269        169467.35      169467.35     -432.76309     -438.4972     
Loop time of 138.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.480 hours/ns, 7.219 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    | 125.43     | 125.43     | 125.43     |   0.0 | 90.54
Neigh   | 0.30247    | 0.30247    | 0.30247    |   0.0 |  0.22
Comm    | 0.034298   | 0.034298   | 0.034298   |   0.0 |  0.02
Output  | 0.00012972 | 0.00012972 | 0.00012972 |   0.0 |  0.00
Modify  | 12.745     | 12.745     | 12.745     |   0.0 |  9.20
Other   |            | 0.01591    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423285 ave      423285 max      423285 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423285
Ave neighs/atom = 105.82125
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.264697104265, Press = -0.466103970109548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -305714.56     -13257.038     -308888.56     -13394.675      266.269        266.269        169467.35      169467.35     -432.76309     -438.4972     
     16000  -305580.54     -13251.226     -308827.38     -13392.023      272.37984      272.37984      169513.9       169513.9      -588.21655     -596.01042    
Loop time of 138.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.439 hours/ns, 7.227 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    | 125.25     | 125.25     | 125.25     |   0.0 | 90.51
Neigh   | 0.341      | 0.341      | 0.341      |   0.0 |  0.25
Comm    | 0.034314   | 0.034314   | 0.034314   |   0.0 |  0.02
Output  | 9.0279e-05 | 9.0279e-05 | 9.0279e-05 |   0.0 |  0.00
Modify  | 12.736     | 12.736     | 12.736     |   0.0 |  9.20
Other   |            | 0.01558    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422915 ave      422915 max      422915 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422915
Ave neighs/atom = 105.72875
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.139450559998, Press = -0.325353136779812
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -305580.54     -13251.226     -308827.38     -13392.023      272.37984      272.37984      169513.9       169513.9      -588.21655     -596.01042    
     17000  -305688.76     -13255.919     -308880.94     -13394.345      267.79439      267.79439      169460.81      169460.81     -472.73519     -478.99893    
Loop time of 138.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.383 hours/ns, 7.237 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    | 125.08     | 125.08     | 125.08     |   0.0 | 90.52
Neigh   | 0.34141    | 0.34141    | 0.34141    |   0.0 |  0.25
Comm    | 0.034273   | 0.034273   | 0.034273   |   0.0 |  0.02
Output  | 7.1123e-05 | 7.1123e-05 | 7.1123e-05 |   0.0 |  0.00
Modify  | 12.706     | 12.706     | 12.706     |   0.0 |  9.20
Other   |            | 0.01573    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         423308 ave      423308 max      423308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 423308
Ave neighs/atom = 105.827
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.086457718933, Press = 0.947866903202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -305688.76     -13255.919     -308880.94     -13394.345      267.79439      267.79439      169460.81      169460.81     -472.73519     -478.99893    
     18000  -305566.9      -13250.635     -308874.2      -13394.053      277.45156      277.45156      169481.61      169481.61     -496.50215     -503.0808     
Loop time of 138.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.395 hours/ns, 7.235 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    | 125.12     | 125.12     | 125.12     |   0.0 | 90.52
Neigh   | 0.34096    | 0.34096    | 0.34096    |   0.0 |  0.25
Comm    | 0.034243   | 0.034243   | 0.034243   |   0.0 |  0.02
Output  | 7.0612e-05 | 7.0612e-05 | 7.0612e-05 |   0.0 |  0.00
Modify  | 12.708     | 12.708     | 12.708     |   0.0 |  9.19
Other   |            | 0.01571    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422930 ave      422930 max      422930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422930
Ave neighs/atom = 105.7325
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.983470701928, Press = 0.469713099065149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.7 | 442.7 | 442.7 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -305566.9      -13250.635     -308874.2      -13394.053      277.45156      277.45156      169481.61      169481.61     -496.50215     -503.0808     
     19000  -305549.21     -13249.868     -308906.66     -13395.461      281.65973      281.65973      169215.8       169215.8       1357.9172      1375.9096    
Loop time of 138.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.394 hours/ns, 7.235 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    | 125.16     | 125.16     | 125.16     |   0.0 | 90.55
Neigh   | 0.3027     | 0.3027     | 0.3027     |   0.0 |  0.22
Comm    | 0.033558   | 0.033558   | 0.033558   |   0.0 |  0.02
Output  | 7.9909e-05 | 7.9909e-05 | 7.9909e-05 |   0.0 |  0.00
Modify  | 12.709     | 12.709     | 12.709     |   0.0 |  9.20
Other   |            | 0.01511    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422820 ave      422820 max      422820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422820
Ave neighs/atom = 105.705
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.946743353734, Press = 0.487815883262668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -305549.21     -13249.868     -308906.66     -13395.461      281.65973      281.65973      169215.8       169215.8       1357.9172      1375.9096    
     20000  -305668.53     -13255.042     -308860.24     -13393.448      267.75497      267.75497      169272.86      169272.86      979.37608      992.35281    
Loop time of 138.228 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.397 hours/ns, 7.234 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    | 125.14     | 125.14     | 125.14     |   0.0 | 90.53
Neigh   | 0.3406     | 0.3406     | 0.3406     |   0.0 |  0.25
Comm    | 0.033759   | 0.033759   | 0.033759   |   0.0 |  0.02
Output  | 7.9759e-05 | 7.9759e-05 | 7.9759e-05 |   0.0 |  0.00
Modify  | 12.698     | 12.698     | 12.698     |   0.0 |  9.19
Other   |            | 0.01508    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422894 ave      422894 max      422894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422894
Ave neighs/atom = 105.7235
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.925119574177, Press = 0.922374452440203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -305668.53     -13255.042     -308860.24     -13393.448      267.75497      267.75497      169272.86      169272.86      979.37608      992.35281    
     21000  -305677.68     -13255.438     -308953.53     -13397.493      274.8139       274.8139       169433.37      169433.37     -220.93324     -223.86061    
Loop time of 138.267 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.407 hours/ns, 7.232 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    | 125.13     | 125.13     | 125.13     |   0.0 | 90.50
Neigh   | 0.34055    | 0.34055    | 0.34055    |   0.0 |  0.25
Comm    | 0.033809   | 0.033809   | 0.033809   |   0.0 |  0.02
Output  | 5.1246e-05 | 5.1246e-05 | 5.1246e-05 |   0.0 |  0.00
Modify  | 12.744     | 12.744     | 12.744     |   0.0 |  9.22
Other   |            | 0.01443    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422989 ave      422989 max      422989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422989
Ave neighs/atom = 105.74725
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.970659599516, Press = -0.244099170534334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -305677.68     -13255.438     -308953.53     -13397.493      274.8139       274.8139       169433.37      169433.37     -220.93324     -223.86061    
     22000  -305579.39     -13251.177     -308868.3      -13393.797      275.90867      275.90867      169432.95      169432.95     -382.51498     -387.58331    
Loop time of 138.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.625 ns/day, 38.382 hours/ns, 7.237 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    | 125.1      | 125.1      | 125.1      |   0.0 | 90.54
Neigh   | 0.30248    | 0.30248    | 0.30248    |   0.0 |  0.22
Comm    | 0.033454   | 0.033454   | 0.033454   |   0.0 |  0.02
Output  | 7.964e-05  | 7.964e-05  | 7.964e-05  |   0.0 |  0.00
Modify  | 12.724     | 12.724     | 12.724     |   0.0 |  9.21
Other   |            | 0.01451    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422962 ave      422962 max      422962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422962
Ave neighs/atom = 105.7405
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.988935275068, Press = 0.498182629246049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 442.8 | 442.8 | 442.8 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -305579.39     -13251.177     -308868.3      -13393.797      275.90867      275.90867      169432.95      169432.95     -382.51498     -387.58331    
     23000  -305493.11     -13247.435     -308783.07     -13390.101      275.99685      275.99685      169520.1       169520.1      -159.58223     -161.69669    
Loop time of 138.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.352 hours/ns, 7.243 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    | 125.02     | 125.02     | 125.02     |   0.0 | 90.55
Neigh   | 0.30276    | 0.30276    | 0.30276    |   0.0 |  0.22
Comm    | 0.033104   | 0.033104   | 0.033104   |   0.0 |  0.02
Output  | 6.4571e-05 | 6.4571e-05 | 6.4571e-05 |   0.0 |  0.00
Modify  | 12.696     | 12.696     | 12.696     |   0.0 |  9.20
Other   |            | 0.01444    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         422821 ave      422821 max      422821 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 422821
Ave neighs/atom = 105.70525
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
169421.693029889

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0