# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 2.855258293449879*${_u_distance}
variable latticeconst_converted equal 2.855258293449879*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85525829344988
Lattice spacing in x,y,z = 2.85526 2.85526 2.85526
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5526 28.5526 28.5526)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000307083 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005
pair_coeff    * * Fe
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 23277.4930155375    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*${_u_distance})
variable      V0_metal equal 23277.4930155375/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23277.4930155375*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23277.4930155375 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*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 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8187.2855   -8187.2855   -8268.2007   -8268.2007       313.15       313.15    23277.493    23277.493    3712.9064    3712.9064 
    1000   -8103.8347   -8103.8347   -8185.7519   -8185.7519    317.02838    317.02838    23315.053    23315.053   -2549.0886   -2549.0886 
Loop time of 17.4947 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.939 ns/day, 4.860 hours/ns, 57.160 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.038     | 17.038     | 17.038     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.96
Output  | 0.0016139  | 0.0016139  | 0.0016139  |   0.0 |  0.01
Modify  | 0.2457     | 0.2457     | 0.2457     |   0.0 |  1.40
Other   |            | 0.04132    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8103.8347   -8103.8347   -8185.7519   -8185.7519    317.02838    317.02838    23315.053    23315.053   -2549.0886   -2549.0886 
    2000   -8101.9852   -8101.9852   -8187.4673   -8187.4673    330.82482    330.82482     23275.22     23275.22    465.36567    465.36567 
Loop time of 17.7078 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.879 ns/day, 4.919 hours/ns, 56.472 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.33      | 17.33      | 17.33      |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10581    | 0.10581    | 0.10581    |   0.0 |  0.60
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.20815    | 0.20815    | 0.20815    |   0.0 |  1.18
Other   |            | 0.06401    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341212 ave 341212 max 341212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341212
Ave neighs/atom = 170.606
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8101.9852   -8101.9852   -8187.4673   -8187.4673    330.82482    330.82482     23275.22     23275.22    465.36567    465.36567 
    3000   -8105.1296   -8105.1296   -8187.1111   -8187.1111    317.27675    317.27675    23248.653    23248.653    2698.1022    2698.1022 
Loop time of 16.4083 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.266 ns/day, 4.558 hours/ns, 60.945 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.17      | 16.17      | 16.17      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076851   | 0.076851   | 0.076851   |   0.0 |  0.47
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.12731    | 0.12731    | 0.12731    |   0.0 |  0.78
Other   |            | 0.03409    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341152 ave 341152 max 341152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341152
Ave neighs/atom = 170.576
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8105.1296   -8105.1296   -8187.1111   -8187.1111    317.27675    317.27675    23248.653    23248.653    2698.1022    2698.1022 
    4000   -8101.3501   -8101.3501   -8183.8463   -8183.8463      319.269      319.269    23250.065    23250.065    2469.1876    2469.1876 
Loop time of 18.4157 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.692 ns/day, 5.115 hours/ns, 54.302 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.014     | 18.014     | 18.014     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18798    | 0.18798    | 0.18798    |   0.0 |  1.02
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.17935    | 0.17935    | 0.17935    |   0.0 |  0.97
Other   |            | 0.03458    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341176 ave 341176 max 341176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341176
Ave neighs/atom = 170.588
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8101.3501   -8101.3501   -8183.8463   -8183.8463      319.269      319.269    23250.065    23250.065    2469.1876    2469.1876 
    5000   -8105.3322   -8105.3322   -8185.0069   -8185.0069    308.34918    308.34918    23285.094    23285.094    46.332655    46.332655 
Loop time of 18.1842 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.751 ns/day, 5.051 hours/ns, 54.993 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.782     | 17.782     | 17.782     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097971   | 0.097971   | 0.097971   |   0.0 |  0.54
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.25006    | 0.25006    | 0.25006    |   0.0 |  1.38
Other   |            | 0.05463    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341502 ave 341502 max 341502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341502
Ave neighs/atom = 170.751
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 = 311.331550819767, Press = -765.236151267969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8105.3322   -8105.3322   -8185.0069   -8185.0069    308.34918    308.34918    23285.094    23285.094    46.332655    46.332655 
    6000   -8101.2384   -8101.2384   -8185.3012   -8185.3012    325.33204    325.33204    23289.134    23289.134   -92.119811   -92.119811 
Loop time of 18.1723 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.754 ns/day, 5.048 hours/ns, 55.029 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.768     | 17.768     | 17.768     |   0.0 | 97.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057465   | 0.057465   | 0.057465   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31305    | 0.31305    | 0.31305    |   0.0 |  1.72
Other   |            | 0.03371    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341056 ave 341056 max 341056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341056
Ave neighs/atom = 170.528
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 = 311.056807897383, Press = -57.0441403072805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8101.2384   -8101.2384   -8185.3012   -8185.3012    325.33204    325.33204    23289.134    23289.134   -92.119811   -92.119811 
    7000    -8101.691    -8101.691   -8181.3849   -8181.3849    308.42347    308.42347    23274.452    23274.452    847.32664    847.32664 
Loop time of 18.2038 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.746 ns/day, 5.057 hours/ns, 54.934 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.88      | 17.88      | 17.88      |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097306   | 0.097306   | 0.097306   |   0.0 |  0.53
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.19229    | 0.19229    | 0.19229    |   0.0 |  1.06
Other   |            | 0.03417    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340912 ave 340912 max 340912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340912
Ave neighs/atom = 170.456
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.10056187864, Press = -33.1427448768864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8101.691    -8101.691   -8181.3849   -8181.3849    308.42347    308.42347    23274.452    23274.452    847.32664    847.32664 
    8000   -8103.0751   -8103.0751   -8182.7959   -8182.7959    308.52759    308.52759    23286.061    23286.061   -354.17062   -354.17062 
Loop time of 18.4579 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.681 ns/day, 5.127 hours/ns, 54.177 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.023     | 18.023     | 18.023     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20729    | 0.20729    | 0.20729    |   0.0 |  1.12
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19332    | 0.19332    | 0.19332    |   0.0 |  1.05
Other   |            | 0.0342     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341378 ave 341378 max 341378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341378
Ave neighs/atom = 170.689
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.194851276433, Press = -19.1023419650478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8103.0751   -8103.0751   -8182.7959   -8182.7959    308.52759    308.52759    23286.061    23286.061   -354.17062   -354.17062 
    9000   -8109.4745   -8109.4745   -8187.3131   -8187.3131    301.24364    301.24364    23281.795    23281.795   -85.546231   -85.546231 
Loop time of 20.6237 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.189 ns/day, 5.729 hours/ns, 48.488 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.238     | 20.238     | 20.238     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077385   | 0.077385   | 0.077385   |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.29384    | 0.29384    | 0.29384    |   0.0 |  1.42
Other   |            | 0.01398    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341316 ave 341316 max 341316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341316
Ave neighs/atom = 170.658
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.624951483935, Press = -22.7128784382863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8109.4745   -8109.4745   -8187.3131   -8187.3131    301.24364    301.24364    23281.795    23281.795   -85.546231   -85.546231 
   10000   -8101.2361   -8101.2361   -8181.1174   -8181.1174    309.14909    309.14909    23309.875    23309.875   -1685.9049   -1685.9049 
Loop time of 21.8838 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.948 ns/day, 6.079 hours/ns, 45.696 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.458     | 21.458     | 21.458     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11799    | 0.11799    | 0.11799    |   0.0 |  0.54
Output  | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 |   0.0 |  0.00
Modify  | 0.2542     | 0.2542     | 0.2542     |   0.0 |  1.16
Other   |            | 0.05392    |            |       |  0.25

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341036 ave 341036 max 341036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341036
Ave neighs/atom = 170.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.325733893666, Press = -18.2548804001993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8101.2361   -8101.2361   -8181.1174   -8181.1174    309.14909    309.14909    23309.875    23309.875   -1685.9049   -1685.9049 
   11000   -8104.7188   -8104.7188    -8183.515    -8183.515    304.94955    304.94955    23328.312    23328.312   -2973.7446   -2973.7446 
Loop time of 21.7837 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.966 ns/day, 6.051 hours/ns, 45.906 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.469     | 21.469     | 21.469     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037472   | 0.037472   | 0.037472   |   0.0 |  0.17
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24277    | 0.24277    | 0.24277    |   0.0 |  1.11
Other   |            | 0.03405    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341042 ave 341042 max 341042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341042
Ave neighs/atom = 170.521
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.669525425889, Press = -5.54149664669404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8104.7188   -8104.7188    -8183.515    -8183.515    304.94955    304.94955    23328.312    23328.312   -2973.7446   -2973.7446 
   12000   -8102.6827   -8102.6827   -8184.1476   -8184.1476    315.27764    315.27764    23292.401    23292.401   -479.89965   -479.89965 
Loop time of 21.4011 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.037 ns/day, 5.945 hours/ns, 46.727 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.026     | 21.026     | 21.026     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13731    | 0.13731    | 0.13731    |   0.0 |  0.64
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2024     | 0.2024     | 0.2024     |   0.0 |  0.95
Other   |            | 0.03514    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340748 ave 340748 max 340748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340748
Ave neighs/atom = 170.374
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.819814938974, Press = 5.77447024398938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8102.6827   -8102.6827   -8184.1476   -8184.1476    315.27764    315.27764    23292.401    23292.401   -479.89965   -479.89965 
   13000   -8102.4948   -8102.4948   -8184.0433   -8184.0433    315.60125    315.60125    23241.931    23241.931    3404.0466    3404.0466 
Loop time of 20.3374 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.248 ns/day, 5.649 hours/ns, 49.171 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.97      | 19.97      | 19.97      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077374   | 0.077374   | 0.077374   |   0.0 |  0.38
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.2556     | 0.2556     | 0.2556     |   0.0 |  1.26
Other   |            | 0.03391    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341200 ave 341200 max 341200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341200
Ave neighs/atom = 170.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89251957656, Press = -1.66438880141856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8102.4948   -8102.4948   -8184.0433   -8184.0433    315.60125    315.60125    23241.931    23241.931    3404.0466    3404.0466 
   14000   -8105.7587   -8105.7587   -8186.6338   -8186.6338     312.9948     312.9948    23274.843    23274.843    621.05481    621.05481 
Loop time of 21.3838 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.040 ns/day, 5.940 hours/ns, 46.764 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.869     | 20.869     | 20.869     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14841    | 0.14841    | 0.14841    |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.33248    | 0.33248    | 0.33248    |   0.0 |  1.55
Other   |            | 0.034      |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341396 ave 341396 max 341396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341396
Ave neighs/atom = 170.698
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.862079560676, Press = -10.0571169230149
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8105.7587   -8105.7587   -8186.6338   -8186.6338     312.9948     312.9948    23274.843    23274.843    621.05481    621.05481 
   15000   -8101.6389   -8101.6389   -8184.8145   -8184.8145     321.8979     321.8979    23298.614    23298.614   -704.63905   -704.63905 
Loop time of 21.9864 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.930 ns/day, 6.107 hours/ns, 45.483 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.653     | 21.653     | 21.653     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099715   | 0.099715   | 0.099715   |   0.0 |  0.45
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.21748    | 0.21748    | 0.21748    |   0.0 |  0.99
Other   |            | 0.01648    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341150 ave 341150 max 341150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341150
Ave neighs/atom = 170.575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.903228906842, Press = -9.80606837758368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8101.6389   -8101.6389   -8184.8145   -8184.8145     321.8979     321.8979    23298.614    23298.614   -704.63905   -704.63905 
   16000   -8100.7786   -8100.7786   -8183.3132   -8183.3132    319.41721    319.41721    23322.537    23322.537   -2474.6828   -2474.6828 
Loop time of 20.4364 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.228 ns/day, 5.677 hours/ns, 48.932 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.991     | 19.991     | 19.991     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11803    | 0.11803    | 0.11803    |   0.0 |  0.58
Output  | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 |   0.0 |  0.00
Modify  | 0.27304    | 0.27304    | 0.27304    |   0.0 |  1.34
Other   |            | 0.05436    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341080 ave 341080 max 341080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341080
Ave neighs/atom = 170.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.936852565864, Press = -6.75168662618181
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8100.7786   -8100.7786   -8183.3132   -8183.3132    319.41721    319.41721    23322.537    23322.537   -2474.6828   -2474.6828 
   17000   -8108.2247   -8108.2247   -8186.3653   -8186.3653    302.41194    302.41194    23312.318    23312.318   -2014.2259   -2014.2259 
Loop time of 26.626 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.245 ns/day, 7.396 hours/ns, 37.557 timesteps/s
28.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.016     | 26.016     | 26.016     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26236    | 0.26236    | 0.26236    |   0.0 |  0.99
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.28325    | 0.28325    | 0.28325    |   0.0 |  1.06
Other   |            | 0.0644     |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340924 ave 340924 max 340924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340924
Ave neighs/atom = 170.462
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.837178320284, Press = -2.37277597058733
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8108.2247   -8108.2247   -8186.3653   -8186.3653    302.41194    302.41194    23312.318    23312.318   -2014.2259   -2014.2259 
   18000   -8102.4882   -8102.4882   -8183.6939   -8183.6939    314.27457    314.27457    23297.011    23297.011   -768.20325   -768.20325 
Loop time of 26.0738 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.314 ns/day, 7.243 hours/ns, 38.353 timesteps/s
28.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.616     | 25.616     | 25.616     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097534   | 0.097534   | 0.097534   |   0.0 |  0.37
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.3061     | 0.3061     | 0.3061     |   0.0 |  1.17
Other   |            | 0.0542     |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340814 ave 340814 max 340814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340814
Ave neighs/atom = 170.407
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.738377794357, Press = -2.77886210731056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8102.4882   -8102.4882   -8183.6939   -8183.6939    314.27457    314.27457    23297.011    23297.011   -768.20325   -768.20325 
   19000   -8105.5568   -8105.5568   -8184.6204   -8184.6204    305.98455    305.98455    23283.488    23283.488    64.719096    64.719096 
Loop time of 26.3476 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.279 ns/day, 7.319 hours/ns, 37.954 timesteps/s
28.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.847     | 25.847     | 25.847     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12719    | 0.12719    | 0.12719    |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.35988    | 0.35988    | 0.35988    |   0.0 |  1.37
Other   |            | 0.01371    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341000 ave 341000 max 341000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341000
Ave neighs/atom = 170.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.586472511612, Press = -3.77536084788975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8105.5568   -8105.5568   -8184.6204   -8184.6204    305.98455    305.98455    23283.488    23283.488    64.719096    64.719096 
   20000   -8102.9874   -8102.9874   -8182.9722   -8182.9722    309.54969    309.54969    23303.203    23303.203   -1402.1489   -1402.1489 
Loop time of 26.0758 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.313 ns/day, 7.243 hours/ns, 38.350 timesteps/s
28.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.419     | 25.419     | 25.419     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18795    | 0.18795    | 0.18795    |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36537    | 0.36537    | 0.36537    |   0.0 |  1.40
Other   |            | 0.1039     |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341036 ave 341036 max 341036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341036
Ave neighs/atom = 170.518
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.579882681868, Press = -3.46382238449741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8102.9874   -8102.9874   -8182.9722   -8182.9722    309.54969    309.54969    23303.203    23303.203   -1402.1489   -1402.1489 
   21000   -8098.6039   -8098.6039   -8179.4724   -8179.4724    312.96925    312.96925    23317.057    23317.057   -2048.0684   -2048.0684 
Loop time of 26.3563 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.278 ns/day, 7.321 hours/ns, 37.942 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.957     | 25.957     | 25.957     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1271     | 0.1271     | 0.1271     |   0.0 |  0.48
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22886    | 0.22886    | 0.22886    |   0.0 |  0.87
Other   |            | 0.04372    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341042 ave 341042 max 341042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341042
Ave neighs/atom = 170.521
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.654693319365, Press = -1.73549102747798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8098.6039   -8098.6039   -8179.4724   -8179.4724    312.96925    312.96925    23317.057    23317.057   -2048.0684   -2048.0684 
   22000   -8103.6617   -8103.6617   -8184.0304   -8184.0304    311.03509    311.03509    23299.239    23299.239   -799.17832   -799.17832 
Loop time of 28.3649 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.046 ns/day, 7.879 hours/ns, 35.255 timesteps/s
27.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.717     | 27.717     | 27.717     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08899    | 0.08899    | 0.08899    |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.46474    | 0.46474    | 0.46474    |   0.0 |  1.64
Other   |            | 0.09427    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340948 ave 340948 max 340948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340948
Ave neighs/atom = 170.474
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.86778348838, Press = 3.28864651089449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8103.6617   -8103.6617   -8184.0304   -8184.0304    311.03509    311.03509    23299.239    23299.239   -799.17832   -799.17832 
   23000   -8098.0569   -8098.0569   -8180.7864   -8180.7864    320.17202    320.17202    23265.263    23265.263    1480.5771    1480.5771 
Loop time of 27.4095 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.152 ns/day, 7.614 hours/ns, 36.484 timesteps/s
28.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.87      | 26.87      | 26.87      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088768   | 0.088768   | 0.088768   |   0.0 |  0.32
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.41616    | 0.41616    | 0.41616    |   0.0 |  1.52
Other   |            | 0.03471    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341102 ave 341102 max 341102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341102
Ave neighs/atom = 170.551
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.987193715851, Press = 1.06788845647543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8098.0569   -8098.0569   -8180.7864   -8180.7864    320.17202    320.17202    23265.263    23265.263    1480.5771    1480.5771 
   24000   -8104.8475   -8104.8475   -8183.1915   -8183.1915    303.19946    303.19946    23273.235    23273.235    656.56129    656.56129 
Loop time of 25.5522 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.381 ns/day, 7.098 hours/ns, 39.136 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.035     | 25.035     | 25.035     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078277   | 0.078277   | 0.078277   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.40437    | 0.40437    | 0.40437    |   0.0 |  1.58
Other   |            | 0.03476    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341436 ave 341436 max 341436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341436
Ave neighs/atom = 170.718
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.06342799351, Press = -3.10855265639229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8104.8475   -8104.8475   -8183.1915   -8183.1915    303.19946    303.19946    23273.235    23273.235    656.56129    656.56129 
   25000   -8102.8924   -8102.8924   -8184.1724   -8184.1724    314.56195    314.56195    23299.506    23299.506   -960.79975   -960.79975 
Loop time of 26.4457 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.267 ns/day, 7.346 hours/ns, 37.813 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.99      | 25.99      | 25.99      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10779    | 0.10779    | 0.10779    |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.31317    | 0.31317    | 0.31317    |   0.0 |  1.18
Other   |            | 0.03453    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341306 ave 341306 max 341306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341306
Ave neighs/atom = 170.653
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.114253091936, Press = -3.01975300788375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8102.8924   -8102.8924   -8184.1724   -8184.1724    314.56195    314.56195    23299.506    23299.506   -960.79975   -960.79975 
   26000   -8102.8079   -8102.8079   -8186.8155   -8186.8155    325.11811    325.11811    23300.031    23300.031   -1070.2209   -1070.2209 
Loop time of 24.8425 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.478 ns/day, 6.901 hours/ns, 40.254 timesteps/s
30.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.329     | 24.329     | 24.329     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05688    | 0.05688    | 0.05688    |   0.0 |  0.23
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.33229    | 0.33229    | 0.33229    |   0.0 |  1.34
Other   |            | 0.1246     |            |       |  0.50

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340932 ave 340932 max 340932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340932
Ave neighs/atom = 170.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.098856616059, Press = -1.74919217168794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8102.8079   -8102.8079   -8186.8155   -8186.8155    325.11811    325.11811    23300.031    23300.031   -1070.2209   -1070.2209 
   27000   -8106.0583   -8106.0583   -8185.3227   -8185.3227    306.76159    306.76159    23285.725    23285.725    146.04315    146.04315 
Loop time of 25.1031 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.442 ns/day, 6.973 hours/ns, 39.836 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.607     | 24.607     | 24.607     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13701    | 0.13701    | 0.13701    |   0.0 |  0.55
Output  | 8.297e-05  | 8.297e-05  | 8.297e-05  |   0.0 |  0.00
Modify  | 0.30442    | 0.30442    | 0.30442    |   0.0 |  1.21
Other   |            | 0.05421    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  340936 ave 340936 max 340936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340936
Ave neighs/atom = 170.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.115275764242, Press = -0.812007301616174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8106.0583   -8106.0583   -8185.3227   -8185.3227    306.76159    306.76159    23285.725    23285.725    146.04315    146.04315 
   28000   -8103.4902   -8103.4902   -8185.0227   -8185.0227    315.53934    315.53934    23284.528    23284.528    250.21635    250.21635 
Loop time of 24.8942 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.471 ns/day, 6.915 hours/ns, 40.170 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.48      | 24.48      | 24.48      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076866   | 0.076866   | 0.076866   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.29352    | 0.29352    | 0.29352    |   0.0 |  1.18
Other   |            | 0.04374    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  341122 ave 341122 max 341122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 341122
Ave neighs/atom = 170.561
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23286.3901068007

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0