# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.8553245961666107*${_u_distance}
variable latticeconst_converted equal 2.8553245961666107*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532459616661
Lattice spacing in x,y,z = 2.8553246 2.8553246 2.8553246
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553246 28.553246 28.553246)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy /tmp/kim-shared-library-parameter-file-directory-XXXXXXP9kWN9/FeCrW_d.eam.alloy Fe
pair_coeff * * eam/fs /tmp/kim-shared-library-parameter-file-directory-XXXXXXP9kWN9/FeCrW_s.eam.fs Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1146518723    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*${_u_distance})
variable      V0_metal equal 23279.1146518723/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1146518723*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1146518723 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_699257350704_001#item-citation

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: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8158.7872   -8158.7872   -8244.8702   -8244.8702       333.15       333.15    23279.115    23279.115    3949.7952    3949.7952 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
Loop time of 37.117 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.328 ns/day, 10.310 hours/ns, 26.942 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.669     | 36.669     | 36.669     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088729   | 0.088729   | 0.088729   |   0.0 |  0.24
Output  | 0.00023543 | 0.00023543 | 0.00023543 |   0.0 |  0.00
Modify  | 0.30894    | 0.30894    | 0.30894    |   0.0 |  0.83
Other   |            | 0.05019    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        136000.0 ave      136000 max      136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8066.9646   -8066.9646   -8147.5701   -8147.5701    311.95135    311.95135    23388.023    23388.023   -138.81875   -138.81875 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
Loop time of 37.0605 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.331 ns/day, 10.295 hours/ns, 26.983 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    | 36.625     | 36.625     | 36.625     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088188   | 0.088188   | 0.088188   |   0.0 |  0.24
Output  | 0.00020322 | 0.00020322 | 0.00020322 |   0.0 |  0.00
Modify  | 0.30073    | 0.30073    | 0.30073    |   0.0 |  0.81
Other   |            | 0.04649    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5419.00 ave        5419 max        5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139487.0 ave      139487 max      139487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139487
Ave neighs/atom = 69.743500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8067.406    -8067.406   -8151.8257   -8151.8257    326.71273    326.71273    23373.822    23373.822    1006.0057    1006.0057 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
Loop time of 37.4895 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 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    | 37.039     | 37.039     | 37.039     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08856    | 0.08856    | 0.08856    |   0.0 |  0.24
Output  | 0.0002012  | 0.0002012  | 0.0002012  |   0.0 |  0.00
Modify  | 0.31225    | 0.31225    | 0.31225    |   0.0 |  0.83
Other   |            | 0.0498     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139069.0 ave      139069 max      139069 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139069
Ave neighs/atom = 69.534500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8067.6418   -8067.6418   -8151.4448   -8151.4448    324.32643    324.32643    23397.433    23397.433   -898.79563   -898.79563 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
Loop time of 38.034 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 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    | 37.59      | 37.59      | 37.59      |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088612   | 0.088612   | 0.088612   |   0.0 |  0.23
Output  | 0.00020142 | 0.00020142 | 0.00020142 |   0.0 |  0.00
Modify  | 0.30579    | 0.30579    | 0.30579    |   0.0 |  0.80
Other   |            | 0.04908    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139105.0 ave      139105 max      139105 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139105
Ave neighs/atom = 69.552500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8066.5247   -8066.5247   -8154.0573   -8154.0573    338.76008    338.76008    23352.221    23352.221    2803.7999    2803.7999 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
Loop time of 34.4196 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.510 ns/day, 9.561 hours/ns, 29.053 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    | 34.009     | 34.009     | 34.009     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08153    | 0.08153    | 0.08153    |   0.0 |  0.24
Output  | 0.00033515 | 0.00033515 | 0.00033515 |   0.0 |  0.00
Modify  | 0.28376    | 0.28376    | 0.28376    |   0.0 |  0.82
Other   |            | 0.04529    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139195.0 ave      139195 max      139195 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139195
Ave neighs/atom = 69.597500
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 = 333.563105474095, Press = -122.520449306584
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8068.1393   -8068.1393   -8155.4632   -8155.4632    337.95221    337.95221    23435.806    23435.806   -3212.1278   -3212.1278 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
Loop time of 37.4713 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.306 ns/day, 10.409 hours/ns, 26.687 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    | 37.024     | 37.024     | 37.024     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087309   | 0.087309   | 0.087309   |   0.0 |  0.23
Output  | 0.00015012 | 0.00015012 | 0.00015012 |   0.0 |  0.00
Modify  | 0.31193    | 0.31193    | 0.31193    |   0.0 |  0.83
Other   |            | 0.04756    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138531.0 ave      138531 max      138531 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138531
Ave neighs/atom = 69.265500
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 = 332.358237221402, Press = -16.4352106179189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8065.912    -8065.912     -8152.29     -8152.29    334.29154    334.29154     23333.27     23333.27    3412.3259    3412.3259 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
Loop time of 38.7118 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.232 ns/day, 10.753 hours/ns, 25.832 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    | 38.233     | 38.233     | 38.233     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092993   | 0.092993   | 0.092993   |   0.0 |  0.24
Output  | 0.00016092 | 0.00016092 | 0.00016092 |   0.0 |  0.00
Modify  | 0.33421    | 0.33421    | 0.33421    |   0.0 |  0.86
Other   |            | 0.05154    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139574.0 ave      139574 max      139574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139574
Ave neighs/atom = 69.787000
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 = 332.398775351605, Press = 6.34790886461396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8064.0748   -8064.0748   -8147.9905   -8147.9905    324.76232    324.76232    23412.475    23412.475   -1422.0036   -1422.0036 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
Loop time of 38.1578 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 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    | 37.684     | 37.684     | 37.684     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091699   | 0.091699   | 0.091699   |   0.0 |  0.24
Output  | 0.00016805 | 0.00016805 | 0.00016805 |   0.0 |  0.00
Modify  | 0.33086    | 0.33086    | 0.33086    |   0.0 |  0.87
Other   |            | 0.05103    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138965.0 ave      138965 max      138965 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138965
Ave neighs/atom = 69.482500
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 = 333.381521776722, Press = 2.91167689472935
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8068.6488   -8068.6488   -8152.0471   -8152.0471    322.76014    322.76014    23382.025    23382.025    171.45795    171.45795 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
Loop time of 33.1163 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.609 ns/day, 9.199 hours/ns, 30.197 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    | 32.697     | 32.697     | 32.697     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080906   | 0.080906   | 0.080906   |   0.0 |  0.24
Output  | 0.00030114 | 0.00030114 | 0.00030114 |   0.0 |  0.00
Modify  | 0.29249    | 0.29249    | 0.29249    |   0.0 |  0.88
Other   |            | 0.04556    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139199.0 ave      139199 max      139199 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139199
Ave neighs/atom = 69.599500
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 = 333.840031093122, Press = 0.0980913706386611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -8061.83     -8061.83   -8149.3236   -8149.3236    338.60952    338.60952     23409.79     23409.79   -945.06681   -945.06681 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
Loop time of 37.0759 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.330 ns/day, 10.299 hours/ns, 26.972 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    | 36.625     | 36.625     | 36.625     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089012   | 0.089012   | 0.089012   |   0.0 |  0.24
Output  | 0.00015935 | 0.00015935 | 0.00015935 |   0.0 |  0.00
Modify  | 0.31388    | 0.31388    | 0.31388    |   0.0 |  0.85
Other   |            | 0.04785    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138898.0 ave      138898 max      138898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138898
Ave neighs/atom = 69.449000
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 = 334.021970178729, Press = -0.926810846613746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8069.0501   -8069.0501    -8153.808    -8153.808    328.02189    328.02189    23370.899    23370.899    831.95666    831.95666 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
Loop time of 38.1983 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.262 ns/day, 10.611 hours/ns, 26.179 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    | 37.734     | 37.734     | 37.734     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090578   | 0.090578   | 0.090578   |   0.0 |  0.24
Output  | 0.00015003 | 0.00015003 | 0.00015003 |   0.0 |  0.00
Modify  | 0.32407    | 0.32407    | 0.32407    |   0.0 |  0.85
Other   |            | 0.0499     |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138998.0 ave      138998 max      138998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138998
Ave neighs/atom = 69.499000
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 = 333.814702870665, Press = 3.92485131737616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -8067.478    -8067.478   -8150.9579   -8150.9579    323.07607    323.07607    23432.402    23432.402   -2775.7513   -2775.7513 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
Loop time of 32.2126 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.682 ns/day, 8.948 hours/ns, 31.044 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.823     | 31.823     | 31.823     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075858   | 0.075858   | 0.075858   |   0.0 |  0.24
Output  | 0.00029642 | 0.00029642 | 0.00029642 |   0.0 |  0.00
Modify  | 0.27098    | 0.27098    | 0.27098    |   0.0 |  0.84
Other   |            | 0.04267    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138946.0 ave      138946 max      138946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138946
Ave neighs/atom = 69.473000
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 = 333.254187908973, Press = 0.55542190071055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8069.5084   -8069.5084   -8156.7861   -8156.7861    337.77392    337.77392    23354.399    23354.399    1920.7803    1920.7803 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
Loop time of 31.2657 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.763 ns/day, 8.685 hours/ns, 31.984 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    | 30.874     | 30.874     | 30.874     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075207   | 0.075207   | 0.075207   |   0.0 |  0.24
Output  | 0.00016757 | 0.00016757 | 0.00016757 |   0.0 |  0.00
Modify  | 0.2727     | 0.2727     | 0.2727     |   0.0 |  0.87
Other   |            | 0.04331    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138887.0 ave      138887 max      138887 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138887
Ave neighs/atom = 69.443500
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 = 333.196086687251, Press = 2.76666551443071
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8067.1502   -8067.1502   -8153.3817   -8153.3817    333.72475    333.72475    23421.565    23421.565   -2184.3175   -2184.3175 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22731    341.22731    23344.333    23344.333    2870.6924    2870.6924 
Loop time of 36.8212 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.346 ns/day, 10.228 hours/ns, 27.158 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.384     | 36.384     | 36.384     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085243   | 0.085243   | 0.085243   |   0.0 |  0.23
Output  | 0.00015844 | 0.00015844 | 0.00015844 |   0.0 |  0.00
Modify  | 0.30519    | 0.30519    | 0.30519    |   0.0 |  0.83
Other   |            | 0.04683    |            |       |  0.13

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5445.00 ave        5445 max        5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138841.0 ave      138841 max      138841 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138841
Ave neighs/atom = 69.420500
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 = 333.276007241604, Press = 1.40959952982594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8064.5301   -8064.5301   -8152.7001   -8152.7001    341.22731    341.22731    23344.333    23344.333    2870.6924    2870.6924 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88886    324.88886    23427.508    23427.508   -2977.2132   -2977.2132 
Loop time of 36.6123 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.360 ns/day, 10.170 hours/ns, 27.313 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    | 36.16      | 36.16      | 36.16      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087713   | 0.087713   | 0.087713   |   0.0 |  0.24
Output  | 0.0003249  | 0.0003249  | 0.0003249  |   0.0 |  0.00
Modify  | 0.31455    | 0.31455    | 0.31455    |   0.0 |  0.86
Other   |            | 0.04986    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5442.00 ave        5442 max        5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139183.0 ave      139183 max      139183 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139183
Ave neighs/atom = 69.591500
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 = 333.550509465067, Press = 1.90017102376781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8068.716    -8068.716   -8152.6644   -8152.6644    324.88886    324.88886    23427.508    23427.508   -2977.2132   -2977.2132 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62945    337.62945    23341.485    23341.485    3452.4608    3452.4608 
Loop time of 19.9248 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.336 ns/day, 5.535 hours/ns, 50.189 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.671     | 19.671     | 19.671     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04847    | 0.04847    | 0.04847    |   0.0 |  0.24
Output  | 0.000184   | 0.000184   | 0.000184   |   0.0 |  0.00
Modify  | 0.17709    | 0.17709    | 0.17709    |   0.0 |  0.89
Other   |            | 0.02788    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138823.0 ave      138823 max      138823 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138823
Ave neighs/atom = 69.411500
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 = 333.53630915443, Press = -2.1285490061425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8065.9196   -8065.9196     -8153.16     -8153.16    337.62945    337.62945    23341.485    23341.485    3452.4608    3452.4608 
   17000   -8069.9961   -8069.9961   -8154.9563   -8154.9563    328.80481    328.80481    23407.027    23407.027   -1411.9745   -1411.9745 
Loop time of 19.5193 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.426 ns/day, 5.422 hours/ns, 51.231 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.269     | 19.269     | 19.269     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047509   | 0.047509   | 0.047509   |   0.0 |  0.24
Output  | 9.0703e-05 | 9.0703e-05 | 9.0703e-05 |   0.0 |  0.00
Modify  | 0.17432    | 0.17432    | 0.17432    |   0.0 |  0.89
Other   |            | 0.02798    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139376.0 ave      139376 max      139376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139376
Ave neighs/atom = 69.688000
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 = 333.631065764973, Press = 4.47493816693093
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8069.9961   -8069.9961   -8154.9563   -8154.9563    328.80481    328.80481    23407.027    23407.027   -1411.9745   -1411.9745 
   18000   -8066.7691   -8066.7691   -8152.2248   -8152.2248    330.72241    330.72241    23366.152    23366.152    1457.9653    1457.9653 
Loop time of 19.0816 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.528 ns/day, 5.300 hours/ns, 52.407 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    | 18.834     | 18.834     | 18.834     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048422   | 0.048422   | 0.048422   |   0.0 |  0.25
Output  | 0.00010211 | 0.00010211 | 0.00010211 |   0.0 |  0.00
Modify  | 0.17136    | 0.17136    | 0.17136    |   0.0 |  0.90
Other   |            | 0.02791    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138761.0 ave      138761 max      138761 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138761
Ave neighs/atom = 69.380500
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 = 333.539545081864, Press = -0.712060310408415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8066.7691   -8066.7691   -8152.2248   -8152.2248    330.72241    330.72241    23366.152    23366.152    1457.9653    1457.9653 
   19000    -8066.243    -8066.243   -8151.4875   -8151.4875    329.90502    329.90502    23404.358    23404.358   -1151.8878   -1151.8878 
Loop time of 19.3483 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.466 ns/day, 5.375 hours/ns, 51.684 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.097     | 19.097     | 19.097     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047972   | 0.047972   | 0.047972   |   0.0 |  0.25
Output  | 9.4906e-05 | 9.4906e-05 | 9.4906e-05 |   0.0 |  0.00
Modify  | 0.1739     | 0.1739     | 0.1739     |   0.0 |  0.90
Other   |            | 0.0293     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139067.0 ave      139067 max      139067 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139067
Ave neighs/atom = 69.533500
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 = 333.329253943469, Press = 1.9970597105241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -8066.243    -8066.243   -8151.4875   -8151.4875    329.90502    329.90502    23404.358    23404.358   -1151.8878   -1151.8878 
   20000     -8067.95     -8067.95   -8153.4848   -8153.4848    331.02848    331.02848    23370.437    23370.437    1092.3092    1092.3092 
Loop time of 19.6179 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.404 ns/day, 5.449 hours/ns, 50.974 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.37      | 19.37      | 19.37      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047202   | 0.047202   | 0.047202   |   0.0 |  0.24
Output  | 6.7175e-05 | 6.7175e-05 | 6.7175e-05 |   0.0 |  0.00
Modify  | 0.17361    | 0.17361    | 0.17361    |   0.0 |  0.88
Other   |            | 0.02708    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138986.0 ave      138986 max      138986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138986
Ave neighs/atom = 69.493000
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 = 333.337123204673, Press = -0.673671181707768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000     -8067.95     -8067.95   -8153.4848   -8153.4848    331.02848    331.02848    23370.437    23370.437    1092.3092    1092.3092 
   21000    -8065.605    -8065.605   -8152.9326   -8152.9326    337.96681    337.96681    23427.157    23427.157   -2383.2585   -2383.2585 
Loop time of 24.9059 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.469 ns/day, 6.918 hours/ns, 40.151 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    | 24.591     | 24.591     | 24.591     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060754   | 0.060754   | 0.060754   |   0.0 |  0.24
Output  | 9.5186e-05 | 9.5186e-05 | 9.5186e-05 |   0.0 |  0.00
Modify  | 0.21899    | 0.21899    | 0.21899    |   0.0 |  0.88
Other   |            | 0.0349     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139052.0 ave      139052 max      139052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139052
Ave neighs/atom = 69.526000
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 = 333.389438146609, Press = 3.27850196967226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8065.605    -8065.605   -8152.9326   -8152.9326    337.96681    337.96681    23427.157    23427.157   -2383.2585   -2383.2585 
   22000   -8070.2764   -8070.2764   -8152.5471   -8152.5471    318.39597    318.39597    23334.968    23334.968    3512.9525    3512.9525 
Loop time of 18.9391 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.562 ns/day, 5.261 hours/ns, 52.801 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    | 18.697     | 18.697     | 18.697     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046355   | 0.046355   | 0.046355   |   0.0 |  0.24
Output  | 7.5489e-05 | 7.5489e-05 | 7.5489e-05 |   0.0 |  0.00
Modify  | 0.16918    | 0.16918    | 0.16918    |   0.0 |  0.89
Other   |            | 0.0269     |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138727.0 ave      138727 max      138727 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138727
Ave neighs/atom = 69.363500
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 = 333.314382036356, Press = -3.69865348086057
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8070.2764   -8070.2764   -8152.5471   -8152.5471    318.39597    318.39597    23334.968    23334.968    3512.9525    3512.9525 
   23000   -8065.1732   -8065.1732   -8152.2775   -8152.2775     337.1026     337.1026    23427.101    23427.101   -2417.7244   -2417.7244 
Loop time of 19.0306 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.540 ns/day, 5.286 hours/ns, 52.547 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    | 18.792     | 18.792     | 18.792     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045828   | 0.045828   | 0.045828   |   0.0 |  0.24
Output  | 0.00010431 | 0.00010431 | 0.00010431 |   0.0 |  0.00
Modify  | 0.16564    | 0.16564    | 0.16564    |   0.0 |  0.87
Other   |            | 0.02695    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5437.00 ave        5437 max        5437 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        139319.0 ave      139319 max      139319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 139319
Ave neighs/atom = 69.659500
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 = 333.278040113472, Press = 2.7308724895257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8065.1732   -8065.1732   -8152.2775   -8152.2775     337.1026     337.1026    23427.101    23427.101   -2417.7244   -2417.7244 
   24000   -8072.4492   -8072.4492   -8156.8589   -8156.8589    326.67428    326.67428    23348.481    23348.481    2481.2837    2481.2837 
Loop time of 19.0632 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.532 ns/day, 5.295 hours/ns, 52.457 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    | 18.825     | 18.825     | 18.825     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045874   | 0.045874   | 0.045874   |   0.0 |  0.24
Output  | 9.199e-05  | 9.199e-05  | 9.199e-05  |   0.0 |  0.00
Modify  | 0.1652     | 0.1652     | 0.1652     |   0.0 |  0.87
Other   |            | 0.02669    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        138767.0 ave      138767 max      138767 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 138767
Ave neighs/atom = 69.383500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23387.508145817

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0