# 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 2.859877958893776*${_u_distance}
variable latticeconst_converted equal 2.859877958893776*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85987795889378
Lattice spacing in x,y,z = 2.85988 2.85988 2.85988
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5988 28.5988 28.5988)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000427008 secs

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

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style tersoff/zbl
pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwAxdv9/Fe_Byggmastar.tersoff.zbl Fe
Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXwAxdv9/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11
#=== 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 23390.6613854917    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*${_u_distance})
variable      V0_metal equal 23390.6613854917/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23390.6613854917*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23390.6613854917 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.46
  ghost atom cutoff = 5.46
  binsize = 2.73, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair tersoff/zbl, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8631.9313   -8631.9313    -8697.343    -8697.343       253.15       253.15    23390.661    23390.661    2986.9599    2986.9599 
    1000   -8566.8627   -8566.8627   -8633.2546   -8633.2546    256.94336    256.94336    23620.252    23620.252   -3553.8593   -3553.8593 
Loop time of 69.9183 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.236 ns/day, 19.422 hours/ns, 14.302 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.749     | 69.749     | 69.749     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049444   | 0.049444   | 0.049444   |   0.0 |  0.07
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.11101    | 0.11101    | 0.11101    |   0.0 |  0.16
Other   |            | 0.009026   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8566.8627   -8566.8627   -8633.2546   -8633.2546    256.94336    256.94336    23620.252    23620.252   -3553.8593   -3553.8593 
    2000   -8563.9968   -8563.9968   -8632.0011   -8632.0011    263.18354    263.18354    23568.193    23568.193    1000.2732    1000.2732 
Loop time of 64.1808 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.346 ns/day, 17.828 hours/ns, 15.581 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.056     | 64.056     | 64.056     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018041   | 0.018041   | 0.018041   |   0.0 |  0.03
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.098408   | 0.098408   | 0.098408   |   0.0 |  0.15
Other   |            | 0.008742   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116016 ave 116016 max 116016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116016
Ave neighs/atom = 58.008
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8563.9968   -8563.9968   -8632.0011   -8632.0011    263.18354    263.18354    23568.193    23568.193    1000.2732    1000.2732 
    3000   -8568.0032   -8568.0032   -8631.8678   -8631.8678    247.16256    247.16256    23572.472    23572.472   -21.925296   -21.925296 
Loop time of 65.6576 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.316 ns/day, 18.238 hours/ns, 15.231 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.502     | 65.502     | 65.502     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.017939   | 0.017939   | 0.017939   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.12915    | 0.12915    | 0.12915    |   0.0 |  0.20
Other   |            | 0.008895   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
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) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8568.0032   -8568.0032   -8631.8678   -8631.8678    247.16256    247.16256    23572.472    23572.472   -21.925296   -21.925296 
    4000   -8564.5396   -8564.5396   -8631.4526   -8631.4526    258.96018    258.96018    23576.903    23576.903    10.112937    10.112937 
Loop time of 65.5422 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.318 ns/day, 18.206 hours/ns, 15.257 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.374     | 65.374     | 65.374     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018657   | 0.018657   | 0.018657   |   0.0 |  0.03
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.14004    | 0.14004    | 0.14004    |   0.0 |  0.21
Other   |            | 0.009341   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116026 ave 116026 max 116026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116026
Ave neighs/atom = 58.013
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8564.5396   -8564.5396   -8631.4526   -8631.4526    258.96018    258.96018    23576.903    23576.903    10.112937    10.112937 
    5000   -8567.2513   -8567.2513   -8632.6046   -8632.6046     252.9242     252.9242    23585.051    23585.051   -634.31247   -634.31247 
Loop time of 68.8889 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.254 ns/day, 19.136 hours/ns, 14.516 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.704     | 68.704     | 68.704     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038661   | 0.038661   | 0.038661   |   0.0 |  0.06
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.11675    | 0.11675    | 0.11675    |   0.0 |  0.17
Other   |            | 0.02941    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
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 = 250.993679859425, Press = -371.08224483705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8567.2513   -8567.2513   -8632.6046   -8632.6046     252.9242     252.9242    23585.051    23585.051   -634.31247   -634.31247 
    6000   -8566.5592   -8566.5592   -8631.2168   -8631.2168    250.23141    250.23141    23603.313    23603.313   -1780.7032   -1780.7032 
Loop time of 67.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.282 ns/day, 18.722 hours/ns, 14.837 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.227     | 67.227     | 67.227     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018537   | 0.018537   | 0.018537   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14343    | 0.14343    | 0.14343    |   0.0 |  0.21
Other   |            | 0.009343   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.948235557364, Press = 33.4289681330255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8566.5592   -8566.5592   -8631.2168   -8631.2168    250.23141    250.23141    23603.313    23603.313   -1780.7032   -1780.7032 
    7000   -8564.1636   -8564.1636   -8631.2321   -8631.2321    259.56201    259.56201    23524.396    23524.396    3850.5182    3850.5182 
Loop time of 65.2601 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.129     | 65.129     | 65.129     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018483   | 0.018483   | 0.018483   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10332    | 0.10332    | 0.10332    |   0.0 |  0.16
Other   |            | 0.009354   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116014 ave 116014 max 116014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116014
Ave neighs/atom = 58.007
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.138179581183, Press = -10.2851930168983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8564.1636   -8564.1636   -8631.2321   -8631.2321    259.56201    259.56201    23524.396    23524.396    3850.5182    3850.5182 
    8000   -8566.3032   -8566.3032   -8632.5567   -8632.5567     256.4078     256.4078    23608.765    23608.765   -2472.4123   -2472.4123 
Loop time of 69.3793 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.245 ns/day, 19.272 hours/ns, 14.414 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.267     | 69.267     | 69.267     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018574   | 0.018574   | 0.018574   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.084017   | 0.084017   | 0.084017   |   0.0 |  0.12
Other   |            | 0.009289   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.719669547748, Press = -8.58593595210651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8566.3032   -8566.3032   -8632.5567   -8632.5567     256.4078     256.4078    23608.765    23608.765   -2472.4123   -2472.4123 
    9000   -8566.5728   -8566.5728   -8630.2375   -8630.2375    246.38891    246.38891    23552.661    23552.661    1884.6326    1884.6326 
Loop time of 66.9777 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.290 ns/day, 18.605 hours/ns, 14.930 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.826     | 66.826     | 66.826     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018491   | 0.018491   | 0.018491   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12385    | 0.12385    | 0.12385    |   0.0 |  0.18
Other   |            | 0.009237   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.823057571737, Press = 8.8412555464522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8566.5728   -8566.5728   -8630.2375   -8630.2375    246.38891    246.38891    23552.661    23552.661    1884.6326    1884.6326 
   10000   -8566.4364   -8566.4364    -8631.973    -8631.973    253.63347    253.63347    23589.065    23589.065   -694.27696   -694.27696 
Loop time of 66.286 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.303 ns/day, 18.413 hours/ns, 15.086 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.113     | 66.113     | 66.113     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018737   | 0.018737   | 0.018737   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14484    | 0.14484    | 0.14484    |   0.0 |  0.22
Other   |            | 0.009538   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116012 ave 116012 max 116012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116012
Ave neighs/atom = 58.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.258076371138, Press = -9.55856862681292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8566.4364   -8566.4364    -8631.973    -8631.973    253.63347    253.63347    23589.065    23589.065   -694.27696   -694.27696 
   11000   -8565.9531   -8565.9531   -8631.2747   -8631.2747    252.80153    252.80153    23577.719    23577.719   -117.39471   -117.39471 
Loop time of 67.2223 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.285 ns/day, 18.673 hours/ns, 14.876 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.05      | 67.05      | 67.05      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038567   | 0.038567   | 0.038567   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.18
Other   |            | 0.009282   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.379080045505, Press = 6.1098538930293
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8565.9531   -8565.9531   -8631.2747   -8631.2747    252.80153    252.80153    23577.719    23577.719   -117.39471   -117.39471 
   12000   -8565.8286   -8565.8286    -8632.271    -8632.271     257.1388     257.1388    23561.018    23561.018    1031.9474    1031.9474 
Loop time of 65.7633 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.314 ns/day, 18.268 hours/ns, 15.206 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.647     | 65.647     | 65.647     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02366    | 0.02366    | 0.02366    |   0.0 |  0.04
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.083332   | 0.083332   | 0.083332   |   0.0 |  0.13
Other   |            | 0.009343   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.420625146864, Press = -4.99058145932021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8565.8286   -8565.8286    -8632.271    -8632.271     257.1388     257.1388    23561.018    23561.018    1031.9474    1031.9474 
   13000   -8567.4416   -8567.4416   -8631.1712   -8631.1712    246.64028    246.64028    23639.697    23639.697   -4400.7817   -4400.7817 
Loop time of 68.9203 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.254 ns/day, 19.145 hours/ns, 14.510 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.788     | 68.788     | 68.788     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018643   | 0.018643   | 0.018643   |   0.0 |  0.03
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.10455    | 0.10455    | 0.10455    |   0.0 |  0.15
Other   |            | 0.009336   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116016 ave 116016 max 116016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116016
Ave neighs/atom = 58.008
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.417323872492, Press = 2.45706781472933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8567.4416   -8567.4416   -8631.1712   -8631.1712    246.64028    246.64028    23639.697    23639.697   -4400.7817   -4400.7817 
   14000   -8568.4891   -8568.4891   -8632.9043   -8632.9043     249.2936     249.2936    23535.799    23535.799     2844.038     2844.038 
Loop time of 65.2404 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.324 ns/day, 18.122 hours/ns, 15.328 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.109     | 65.109     | 65.109     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038687   | 0.038687   | 0.038687   |   0.0 |  0.06
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.08364    | 0.08364    | 0.08364    |   0.0 |  0.13
Other   |            | 0.009437   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.381696365259, Press = 1.60084174384254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8568.4891   -8568.4891   -8632.9043   -8632.9043     249.2936     249.2936    23535.799    23535.799     2844.038     2844.038 
   15000    -8564.697    -8564.697   -8631.4136   -8631.4136    258.20015    258.20015    23592.152    23592.152    -905.4211    -905.4211 
Loop time of 66.0011 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.309 ns/day, 18.334 hours/ns, 15.151 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.869     | 65.869     | 65.869     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018495   | 0.018495   | 0.018495   |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.10364    | 0.10364    | 0.10364    |   0.0 |  0.16
Other   |            | 0.009554   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.183709562804, Press = -3.71221029110593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -8564.697    -8564.697   -8631.4136   -8631.4136    258.20015    258.20015    23592.152    23592.152    -905.4211    -905.4211 
   16000   -8566.7475   -8566.7475   -8631.2167   -8631.2167    249.50247    249.50247    23585.907    23585.907    -464.1536    -464.1536 
Loop time of 67.9656 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.271 ns/day, 18.879 hours/ns, 14.713 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.793     | 67.793     | 67.793     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01842    | 0.01842    | 0.01842    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.1454     | 0.1454     | 0.1454     |   0.0 |  0.21
Other   |            | 0.00921    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.037609711215, Press = 3.03914776711401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8566.7475   -8566.7475   -8631.2167   -8631.2167    249.50247    249.50247    23585.907    23585.907    -464.1536    -464.1536 
   17000   -8564.2488   -8564.2488   -8630.0212   -8630.0212    254.54614    254.54614    23552.596    23552.596    2100.3523    2100.3523 
Loop time of 66.068 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.308 ns/day, 18.352 hours/ns, 15.136 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.908     | 65.908     | 65.908     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01863    | 0.01863    | 0.01863    |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.13194    | 0.13194    | 0.13194    |   0.0 |  0.20
Other   |            | 0.009315   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116000 ave 116000 max 116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997474432323, Press = -1.72459801025079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8564.2488   -8564.2488   -8630.0212   -8630.0212    254.54614    254.54614    23552.596    23552.596    2100.3523    2100.3523 
   18000   -8565.0659   -8565.0659   -8631.4274   -8631.4274    256.82587    256.82587    23633.705    23633.705   -3821.7915   -3821.7915 
Loop time of 61.1679 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.413 ns/day, 16.991 hours/ns, 16.348 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.974     | 60.974     | 60.974     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05859    | 0.05859    | 0.05859    |   0.0 |  0.10
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.10546    | 0.10546    | 0.10546    |   0.0 |  0.17
Other   |            | 0.02931    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.947891274005, Press = -0.937008105693155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8565.0659   -8565.0659   -8631.4274   -8631.4274    256.82587    256.82587    23633.705    23633.705   -3821.7915   -3821.7915 
   19000   -8568.2006   -8568.2006   -8632.8978   -8632.8978    250.38495    250.38495     23529.92     23529.92    3339.6162    3339.6162 
Loop time of 64.4125 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.341 ns/day, 17.892 hours/ns, 15.525 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.293     | 64.293     | 64.293     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018825   | 0.018825   | 0.018825   |   0.0 |  0.03
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.091157   | 0.091157   | 0.091157   |   0.0 |  0.14
Other   |            | 0.009383   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.974444331151, Press = 4.38064311051448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8568.2006   -8568.2006   -8632.8978   -8632.8978    250.38495    250.38495     23529.92     23529.92    3339.6162    3339.6162 
   20000   -8565.8332   -8565.8332   -8631.2341   -8631.2341    253.10835    253.10835    23586.613    23586.613   -572.94219   -572.94219 
Loop time of 61.884 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.396 ns/day, 17.190 hours/ns, 16.159 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.772     | 61.772     | 61.772     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018677   | 0.018677   | 0.018677   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.083835   | 0.083835   | 0.083835   |   0.0 |  0.14
Other   |            | 0.009402   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.014716306553, Press = -2.22404536516127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8565.8332   -8565.8332   -8631.2341   -8631.2341    253.10835    253.10835    23586.613    23586.613   -572.94219   -572.94219 
   21000    -8564.217    -8564.217   -8632.2619   -8632.2619    263.34089    263.34089    23584.273    23584.273    -392.3141    -392.3141 
Loop time of 63.2699 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.366 ns/day, 17.575 hours/ns, 15.805 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.156     | 63.156     | 63.156     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018601   | 0.018601   | 0.018601   |   0.0 |  0.03
Output  | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 |   0.0 |  0.00
Modify  | 0.084358   | 0.084358   | 0.084358   |   0.0 |  0.13
Other   |            | 0.01079    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.035294739225, Press = 3.65348571566278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -8564.217    -8564.217   -8632.2619   -8632.2619    263.34089    263.34089    23584.273    23584.273    -392.3141    -392.3141 
   22000   -8568.6497   -8568.6497   -8633.6517   -8633.6517    251.56479    251.56479    23551.197    23551.197    1585.3888    1585.3888 
Loop time of 61.247 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.411 ns/day, 17.013 hours/ns, 16.327 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.099     | 61.099     | 61.099     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01848    | 0.01848    | 0.01848    |   0.0 |  0.03
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.11995    | 0.11995    | 0.11995    |   0.0 |  0.20
Other   |            | 0.00943    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002457467613, Press = -1.81020413010226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8568.6497   -8568.6497   -8633.6517   -8633.6517    251.56479    251.56479    23551.197    23551.197    1585.3888    1585.3888 
   23000   -8565.1946   -8565.1946   -8631.8339   -8631.8339    257.90106    257.90106     23621.93     23621.93   -3263.4771   -3263.4771 
Loop time of 62.052 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.392 ns/day, 17.237 hours/ns, 16.116 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.919     | 61.919     | 61.919     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01876    | 0.01876    | 0.01876    |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1051     | 0.1051     | 0.1051     |   0.0 |  0.17
Other   |            | 0.009372   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.87781965734, Press = 0.489372947806366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8565.1946   -8565.1946   -8631.8339   -8631.8339    257.90106    257.90106     23621.93     23621.93   -3263.4771   -3263.4771 
   24000   -8566.8565   -8566.8565   -8633.1948   -8633.1948    256.73632    256.73632    23548.705    23548.705    1863.2148    1863.2148 
Loop time of 61.8466 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.397 ns/day, 17.180 hours/ns, 16.169 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.733     | 61.733     | 61.733     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01866    | 0.01866    | 0.01866    |   0.0 |  0.03
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.085402   | 0.085402   | 0.085402   |   0.0 |  0.14
Other   |            | 0.009445   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116006 ave 116006 max 116006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116006
Ave neighs/atom = 58.003
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.865706631706, Press = 1.2482396856641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8566.8565   -8566.8565   -8633.1948   -8633.1948    256.73632    256.73632    23548.705    23548.705    1863.2148    1863.2148 
   25000   -8564.5392   -8564.5392   -8629.7449   -8629.7449    252.35304    252.35304    23593.057    23593.057   -972.72744   -972.72744 
Loop time of 62.4703 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.343     | 62.343     | 62.343     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018609   | 0.018609   | 0.018609   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.099628   | 0.099628   | 0.099628   |   0.0 |  0.16
Other   |            | 0.009138   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116002 ave 116002 max 116002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116002
Ave neighs/atom = 58.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890576176656, Press = -0.516227244524865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8564.5392   -8564.5392   -8629.7449   -8629.7449    252.35304    252.35304    23593.057    23593.057   -972.72744   -972.72744 
   26000   -8563.3511   -8563.3511   -8628.7956   -8628.7956    253.27708    253.27708    23572.414    23572.414    906.08491    906.08491 
Loop time of 61.521 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.404 ns/day, 17.089 hours/ns, 16.255 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.409     | 61.409     | 61.409     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018591   | 0.018591   | 0.018591   |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.083811   | 0.083811   | 0.083811   |   0.0 |  0.14
Other   |            | 0.009193   |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116004 ave 116004 max 116004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116004
Ave neighs/atom = 58.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.897251809308, Press = 0.910665099638428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.576 | 3.576 | 3.576 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8563.3511   -8563.3511   -8628.7956   -8628.7956    253.27708    253.27708    23572.414    23572.414    906.08491    906.08491 
   27000   -8566.1006   -8566.1006   -8632.5192   -8632.5192    257.04686    257.04686    23581.908    23581.908   -396.12106   -396.12106 
Loop time of 59.5758 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.450 ns/day, 16.549 hours/ns, 16.785 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.444     | 59.444     | 59.444     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038267   | 0.038267   | 0.038267   |   0.0 |  0.06
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.084166   | 0.084166   | 0.084166   |   0.0 |  0.14
Other   |            | 0.009413   |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  116010 ave 116010 max 116010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116010
Ave neighs/atom = 58.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23578.2037850525

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0