# 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 3.5162327885627747*${_u_distance}
variable latticeconst_converted equal 3.5162327885627747*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51623278856277
Lattice spacing in x,y,z = 3.51623 3.51623 3.51623
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1623 35.1623 35.1623)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000338078 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43474.3260430347    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*${_u_distance})
variable      V0_metal equal 43474.3260430347/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43474.3260430347*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43474.3260430347 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 = 8.9
  ghost atom cutoff = 8.9
  binsize = 4.45, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.9
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.527 | 7.527 | 7.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -19343.377   -19343.377   -19505.248   -19505.248       313.15       313.15    43474.326    43474.326    3976.9552    3976.9552 
    1000   -19172.001   -19172.001   -19333.902   -19333.902    313.20866    313.20866    43856.409    43856.409    840.41229    840.41229 
Loop time of 61.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.148 hours/ns, 16.199 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.045     | 61.045     | 61.045     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26807    | 0.26807    | 0.26807    |   0.0 |  0.43
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.39796    | 0.39796    | 0.39796    |   0.0 |  0.64
Other   |            | 0.0228     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -19172.001   -19172.001   -19333.902   -19333.902    313.20866    313.20866    43856.409    43856.409    840.41229    840.41229 
    2000   -19181.911   -19181.911    -19348.44    -19348.44    322.16067    322.16067    43890.076    43890.076   -1475.6891   -1475.6891 
Loop time of 62.973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.372 ns/day, 17.493 hours/ns, 15.880 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.377     | 62.377     | 62.377     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12713    | 0.12713    | 0.12713    |   0.0 |  0.20
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.36567    | 0.36567    | 0.36567    |   0.0 |  0.58
Other   |            | 0.1029     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10607 ave 10607 max 10607 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:  1.03963e+06 ave 1.03963e+06 max 1.03963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039630
Ave neighs/atom = 259.908
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -19181.911   -19181.911    -19348.44    -19348.44    322.16067    322.16067    43890.076    43890.076   -1475.6891   -1475.6891 
    3000   -19179.333   -19179.333   -19342.073   -19342.073    314.83163    314.83163    43881.471    43881.471    -765.2635    -765.2635 
Loop time of 62.4248 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.340 hours/ns, 16.019 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.875     | 61.875     | 61.875     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33118    | 0.33118    | 0.33118    |   0.0 |  0.53
Other   |            | 0.06272    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10551 ave 10551 max 10551 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:  1.03558e+06 ave 1.03558e+06 max 1.03558e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035576
Ave neighs/atom = 258.894
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -19179.333   -19179.333   -19342.073   -19342.073    314.83163    314.83163    43881.471    43881.471    -765.2635    -765.2635 
    4000   -19178.464   -19178.464   -19336.898   -19336.898    306.50253    306.50253    43853.517    43853.517    635.64305    635.64305 
Loop time of 62.9096 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.475 hours/ns, 15.896 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.308     | 62.308     | 62.308     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12717    | 0.12717    | 0.12717    |   0.0 |  0.20
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45113    | 0.45113    | 0.45113    |   0.0 |  0.72
Other   |            | 0.02301    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10677 ave 10677 max 10677 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:  1.03614e+06 ave 1.03614e+06 max 1.03614e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036136
Ave neighs/atom = 259.034
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) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -19178.464   -19178.464   -19336.898   -19336.898    306.50253    306.50253    43853.517    43853.517    635.64305    635.64305 
    5000   -19182.943   -19182.943   -19341.034   -19341.034    305.83651    305.83651    43823.051    43823.051    1567.1307    1567.1307 
Loop time of 62.5551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.932     | 61.932     | 61.932     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21863    | 0.21863    | 0.21863    |   0.0 |  0.35
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34138    | 0.34138    | 0.34138    |   0.0 |  0.55
Other   |            | 0.06282    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10535 ave 10535 max 10535 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:  1.04024e+06 ave 1.04024e+06 max 1.04024e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040242
Ave neighs/atom = 260.06
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 = 312.424452933817, Press = -139.386501065455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -19182.943   -19182.943   -19341.034   -19341.034    305.83651    305.83651    43823.051    43823.051    1567.1307    1567.1307 
    6000   -19177.467   -19177.467   -19338.922   -19338.922    312.34578    312.34578    43850.947    43850.947    599.78389    599.78389 
Loop time of 62.6339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.09      | 62.09      | 62.09      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18634    | 0.18634    | 0.18634    |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.31494    | 0.31494    | 0.31494    |   0.0 |  0.50
Other   |            | 0.04273    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10649 ave 10649 max 10649 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:  1.04034e+06 ave 1.04034e+06 max 1.04034e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040344
Ave neighs/atom = 260.086
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 = 312.64376903243, Press = -55.8391982141987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -19177.467   -19177.467   -19338.922   -19338.922    312.34578    312.34578    43850.947    43850.947    599.78389    599.78389 
    7000   -19183.441   -19183.441   -19341.654   -19341.654    306.07433    306.07433    43930.957    43930.957   -2770.2645   -2770.2645 
Loop time of 63.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.555 hours/ns, 15.823 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.251     | 62.251     | 62.251     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22685    | 0.22685    | 0.22685    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.65749    | 0.65749    | 0.65749    |   0.0 |  1.04
Other   |            | 0.063      |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10563 ave 10563 max 10563 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:  1.0391e+06 ave 1.0391e+06 max 1.0391e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039100
Ave neighs/atom = 259.775
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 = 313.032689142564, Press = -31.2813491733741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -19183.441   -19183.441   -19341.654   -19341.654    306.07433    306.07433    43930.957    43930.957   -2770.2645   -2770.2645 
    8000   -19179.337   -19179.337   -19337.321   -19337.321    305.63079    305.63079    43898.192    43898.192   -1194.9769   -1194.9769 
Loop time of 65.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.313 hours/ns, 15.168 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.224     | 65.224     | 65.224     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14593    | 0.14593    | 0.14593    |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49532    | 0.49532    | 0.49532    |   0.0 |  0.75
Other   |            | 0.06257    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10553 ave 10553 max 10553 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:  1.03387e+06 ave 1.03387e+06 max 1.03387e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1033872
Ave neighs/atom = 258.468
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 = 312.836579937283, Press = 7.72835774566869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -19179.337   -19179.337   -19337.321   -19337.321    305.63079    305.63079    43898.192    43898.192   -1194.9769   -1194.9769 
    9000   -19182.871   -19182.871   -19341.763   -19341.763    307.38644    307.38644     43847.24     43847.24    581.99076    581.99076 
Loop time of 73.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.503 hours/ns, 13.548 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.124     | 73.124     | 73.124     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26806    | 0.26806    | 0.26806    |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39524    | 0.39524    | 0.39524    |   0.0 |  0.54
Other   |            | 0.02275    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10579 ave 10579 max 10579 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:  1.03714e+06 ave 1.03714e+06 max 1.03714e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037144
Ave neighs/atom = 259.286
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 = 312.430440965438, Press = 2.70514283984449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -19182.871   -19182.871   -19341.763   -19341.763    307.38644    307.38644     43847.24     43847.24    581.99076    581.99076 
   10000   -19181.883   -19181.883    -19341.92    -19341.92     309.6015     309.6015    43847.796    43847.796    575.01035    575.01035 
Loop time of 71.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.887 hours/ns, 13.967 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.877     | 70.877     | 70.877     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22652    | 0.22652    | 0.22652    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41874    | 0.41874    | 0.41874    |   0.0 |  0.58
Other   |            | 0.07299    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10503 ave 10503 max 10503 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:  1.03916e+06 ave 1.03916e+06 max 1.03916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039164
Ave neighs/atom = 259.791
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 = 312.472508685178, Press = -4.686737533765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -19181.883   -19181.883    -19341.92    -19341.92     309.6015     309.6015    43847.796    43847.796    575.01035    575.01035 
   11000   -19182.222   -19182.222   -19345.277   -19345.277     315.4407     315.4407    43857.277    43857.277   -76.512196   -76.512196 
Loop time of 72.8812 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 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    | 72.037     | 72.037     | 72.037     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18652    | 0.18652    | 0.18652    |   0.0 |  0.26
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.5744     | 0.5744     | 0.5744     |   0.0 |  0.79
Other   |            | 0.08288    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10634 ave 10634 max 10634 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:  1.038e+06 ave 1.038e+06 max 1.038e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038002
Ave neighs/atom = 259.5
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 = 312.565653052033, Press = -7.10863529882369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -19182.222   -19182.222   -19345.277   -19345.277     315.4407     315.4407    43857.277    43857.277   -76.512196   -76.512196 
   12000   -19175.196   -19175.196   -19339.646   -19339.646    318.13944    318.13944    43915.397    43915.397   -1881.7946   -1881.7946 
Loop time of 70.7708 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.955     | 69.955     | 69.955     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22609    | 0.22609    | 0.22609    |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.52699    | 0.52699    | 0.52699    |   0.0 |  0.74
Other   |            | 0.06282    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10503 ave 10503 max 10503 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:  1.03779e+06 ave 1.03779e+06 max 1.03779e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1037788
Ave neighs/atom = 259.447
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 = 312.850073423411, Press = -6.27376983574998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -19175.196   -19175.196   -19339.646   -19339.646    318.13944    318.13944    43915.397    43915.397   -1881.7946   -1881.7946 
   13000   -19180.969   -19180.969    -19339.66    -19339.66    306.99903    306.99903    43894.811    43894.811   -1177.5513   -1177.5513 
Loop time of 71.9841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.996 hours/ns, 13.892 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.29      | 71.29      | 71.29      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17354    | 0.17354    | 0.17354    |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42763    | 0.42763    | 0.42763    |   0.0 |  0.59
Other   |            | 0.09286    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10571 ave 10571 max 10571 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:  1.03529e+06 ave 1.03529e+06 max 1.03529e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035286
Ave neighs/atom = 258.822
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 = 313.070022332962, Press = 4.64667018743978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -19180.969   -19180.969    -19339.66    -19339.66    306.99903    306.99903    43894.811    43894.811   -1177.5513   -1177.5513 
   14000    -19177.39    -19177.39   -19339.214   -19339.214    313.06003    313.06003    43819.813    43819.813    1956.2364    1956.2364 
Loop time of 70.4798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.226 ns/day, 19.578 hours/ns, 14.188 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.896     | 69.896     | 69.896     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18717    | 0.18717    | 0.18717    |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31615    | 0.31615    | 0.31615    |   0.0 |  0.45
Other   |            | 0.08019    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10600 ave 10600 max 10600 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:  1.03582e+06 ave 1.03582e+06 max 1.03582e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035822
Ave neighs/atom = 258.955
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 = 313.058231833999, Press = 3.77042498400193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -19177.39    -19177.39   -19339.214   -19339.214    313.06003    313.06003    43819.813    43819.813    1956.2364    1956.2364 
   15000   -19186.194   -19186.194   -19348.468   -19348.468    313.93068    313.93068    43816.494    43816.494      1395.96      1395.96 
Loop time of 70.7374 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.221 ns/day, 19.649 hours/ns, 14.137 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.022     | 70.022     | 70.022     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22695    | 0.22695    | 0.22695    |   0.0 |  0.32
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40523    | 0.40523    | 0.40523    |   0.0 |  0.57
Other   |            | 0.08285    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10579 ave 10579 max 10579 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:  1.04017e+06 ave 1.04017e+06 max 1.04017e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1040170
Ave neighs/atom = 260.043
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 = 312.904008089499, Press = -3.91991647097603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -19186.194   -19186.194   -19348.468   -19348.468    313.93068    313.93068    43816.494    43816.494      1395.96      1395.96 
   16000   -19179.881   -19179.881   -19343.239   -19343.239    316.02742    316.02742    43876.376    43876.376   -551.46837   -551.46837 
Loop time of 78.6796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s
32.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.973     | 77.973     | 77.973     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1576     | 0.1576     | 0.1576     |   0.0 |  0.20
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.44569    | 0.44569    | 0.44569    |   0.0 |  0.57
Other   |            | 0.103      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10672 ave 10672 max 10672 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:  1.03946e+06 ave 1.03946e+06 max 1.03946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039458
Ave neighs/atom = 259.865
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 = 312.856679785551, Press = -5.22050706290903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -19179.881   -19179.881   -19343.239   -19343.239    316.02742    316.02742    43876.376    43876.376   -551.46837   -551.46837 
   17000   -19179.091   -19179.091    -19340.23    -19340.23    311.73406    311.73406    43905.824    43905.824    -1571.085    -1571.085 
Loop time of 80.4662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.074 ns/day, 22.352 hours/ns, 12.428 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.702     | 79.702     | 79.702     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26704    | 0.26704    | 0.26704    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43478    | 0.43478    | 0.43478    |   0.0 |  0.54
Other   |            | 0.06267    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10557 ave 10557 max 10557 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:  1.03638e+06 ave 1.03638e+06 max 1.03638e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036382
Ave neighs/atom = 259.096
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 = 312.823353672974, Press = -1.83310455953902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -19179.091   -19179.091    -19340.23    -19340.23    311.73406    311.73406    43905.824    43905.824    -1571.085    -1571.085 
   18000   -19184.616   -19184.616   -19345.304   -19345.304    310.86088    310.86088     43876.64     43876.64    -859.7063    -859.7063 
Loop time of 78.2745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.743 hours/ns, 12.776 timesteps/s
32.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.137     | 77.137     | 77.137     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27357    | 0.27357    | 0.27357    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.84074    | 0.84074    | 0.84074    |   0.0 |  1.07
Other   |            | 0.02295    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10594 ave 10594 max 10594 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:  1.0357e+06 ave 1.0357e+06 max 1.0357e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035698
Ave neighs/atom = 258.925
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 = 312.792522048617, Press = 4.80698948050516
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -19184.616   -19184.616   -19345.304   -19345.304    310.86088    310.86088     43876.64     43876.64    -859.7063    -859.7063 
   19000   -19178.768   -19178.768   -19343.137   -19343.137    317.98231    317.98231     43787.43     43787.43    2880.8006    2880.8006 
Loop time of 75.9943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.137 ns/day, 21.110 hours/ns, 13.159 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.319     | 75.319     | 75.319     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22667    | 0.22667    | 0.22667    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38533    | 0.38533    | 0.38533    |   0.0 |  0.51
Other   |            | 0.06321    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10518 ave 10518 max 10518 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:  1.03615e+06 ave 1.03615e+06 max 1.03615e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036146
Ave neighs/atom = 259.036
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 = 312.72294955828, Press = 2.60681969310216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -19178.768   -19178.768   -19343.137   -19343.137    317.98231    317.98231     43787.43     43787.43    2880.8006    2880.8006 
   20000   -19182.101   -19182.101   -19343.084   -19343.084     311.4323     311.4323    43833.726    43833.726     1143.771     1143.771 
Loop time of 76.0931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.135 ns/day, 21.137 hours/ns, 13.142 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.257     | 75.257     | 75.257     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30676    | 0.30676    | 0.30676    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48594    | 0.48594    | 0.48594    |   0.0 |  0.64
Other   |            | 0.04295    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10622 ave 10622 max 10622 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:  1.04142e+06 ave 1.04142e+06 max 1.04142e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1041420
Ave neighs/atom = 260.355
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 = 312.69260088823, Press = -2.66574109718234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -19182.101   -19182.101   -19343.084   -19343.084     311.4323     311.4323    43833.726    43833.726     1143.771     1143.771 
   21000   -19174.534   -19174.534   -19341.476   -19341.476    322.95968    322.95968    43886.166    43886.166   -737.98323   -737.98323 
Loop time of 76.4767 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.130 ns/day, 21.244 hours/ns, 13.076 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.761     | 75.761     | 75.761     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54602    | 0.54602    | 0.54602    |   0.0 |  0.71
Other   |            | 0.0429     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10605 ave 10605 max 10605 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:  1.03924e+06 ave 1.03924e+06 max 1.03924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039236
Ave neighs/atom = 259.809
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 = 312.73742942564, Press = -2.41847350828793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -19174.534   -19174.534   -19341.476   -19341.476    322.95968    322.95968    43886.166    43886.166   -737.98323   -737.98323 
   22000   -19180.886   -19180.886   -19343.392   -19343.392    314.37803    314.37803    43893.667    43893.667   -1285.2299   -1285.2299 
Loop time of 75.8329 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.139 ns/day, 21.065 hours/ns, 13.187 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.039     | 75.039     | 75.039     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16593    | 0.16593    | 0.16593    |   0.0 |  0.22
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56552    | 0.56552    | 0.56552    |   0.0 |  0.75
Other   |            | 0.06281    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10504 ave 10504 max 10504 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:  1.03619e+06 ave 1.03619e+06 max 1.03619e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036188
Ave neighs/atom = 259.047
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 = 312.873341081597, Press = -0.017084012540167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -19180.886   -19180.886   -19343.392   -19343.392    314.37803    314.37803    43893.667    43893.667   -1285.2299   -1285.2299 
   23000   -19179.028   -19179.028   -19341.534   -19341.534    314.37933    314.37933    43848.773    43848.773    708.77136    708.77136 
Loop time of 71.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.906 hours/ns, 13.955 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.925     | 70.925     | 70.925     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16694    | 0.16694    | 0.16694    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54509    | 0.54509    | 0.54509    |   0.0 |  0.76
Other   |            | 0.02277    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10617 ave 10617 max 10617 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:  1.0359e+06 ave 1.0359e+06 max 1.0359e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035900
Ave neighs/atom = 258.975
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 = 312.918023415266, Press = 3.39062253565572
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -19179.028   -19179.028   -19341.534   -19341.534    314.37933    314.37933    43848.773    43848.773    708.77136    708.77136 
   24000   -19178.345   -19178.345   -19343.648   -19343.648    319.78944    319.78944    43768.108    43768.108    3773.9117    3773.9117 
Loop time of 69.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.244 ns/day, 19.290 hours/ns, 14.400 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.812     | 68.812     | 68.812     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18602    | 0.18602    | 0.18602    |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40468    | 0.40468    | 0.40468    |   0.0 |  0.58
Other   |            | 0.04272    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10551 ave 10551 max 10551 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:  1.03806e+06 ave 1.03806e+06 max 1.03806e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1038058
Ave neighs/atom = 259.514
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 = 312.893879665739, Press = 0.19430544424548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -19178.345   -19178.345   -19343.648   -19343.648    319.78944    319.78944    43768.108    43768.108    3773.9117    3773.9117 
   25000   -19181.763   -19181.763   -19345.341   -19345.341    316.45271    316.45271    43846.682    43846.682    468.70867    468.70867 
Loop time of 70.5241 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.225 ns/day, 19.590 hours/ns, 14.180 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.74      | 69.74      | 69.74      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22861    | 0.22861    | 0.22861    |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.46248    | 0.46248    | 0.46248    |   0.0 |  0.66
Other   |            | 0.09317    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10645 ave 10645 max 10645 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:  1.04238e+06 ave 1.04238e+06 max 1.04238e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1042376
Ave neighs/atom = 260.594
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 = 312.935748797184, Press = -3.09228727239229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -19181.763   -19181.763   -19345.341   -19345.341    316.45271    316.45271    43846.682    43846.682    468.70867    468.70867 
   26000   -19179.806   -19179.806   -19343.236   -19343.236    316.16712    316.16712    43893.163    43893.163   -1269.3224   -1269.3224 
Loop time of 67.0299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.619 hours/ns, 14.919 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.387     | 66.387     | 66.387     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16609    | 0.16609    | 0.16609    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35385    | 0.35385    | 0.35385    |   0.0 |  0.53
Other   |            | 0.1226     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10624 ave 10624 max 10624 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:  1.03696e+06 ave 1.03696e+06 max 1.03696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036956
Ave neighs/atom = 259.239
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 = 312.87054007284, Press = -1.49971130990673
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -19179.806   -19179.806   -19343.236   -19343.236    316.16712    316.16712    43893.163    43893.163   -1269.3224   -1269.3224 
   27000   -19178.961   -19178.961    -19340.27    -19340.27    312.06329    312.06329     43889.19     43889.19   -987.05357   -987.05357 
Loop time of 67.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.287 ns/day, 18.655 hours/ns, 14.890 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.472     | 66.472     | 66.472     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10386    | 0.10386    | 0.10386    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48871    | 0.48871    | 0.48871    |   0.0 |  0.73
Other   |            | 0.09282    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10588 ave 10588 max 10588 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:  1.03555e+06 ave 1.03555e+06 max 1.03555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1035552
Ave neighs/atom = 258.888
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 = 312.925096233025, Press = 0.409499236949118
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -19178.961   -19178.961    -19340.27    -19340.27    312.06329    312.06329     43889.19     43889.19   -987.05357   -987.05357 
   28000   -19174.318   -19174.318   -19336.913   -19336.913    314.55008    314.55008    43839.888    43839.888    1247.4408    1247.4408 
Loop time of 63.5291 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.046     | 63.046     | 63.046     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10604    | 0.10604    | 0.10604    |   0.0 |  0.17
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.30412    | 0.30412    | 0.30412    |   0.0 |  0.48
Other   |            | 0.07267    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10627 ave 10627 max 10627 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:  1.03666e+06 ave 1.03666e+06 max 1.03666e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036658
Ave neighs/atom = 259.164
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 = 312.96286628582, Press = 1.22641343008442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -19174.318   -19174.318   -19336.913   -19336.913    314.55008    314.55008    43839.888    43839.888    1247.4408    1247.4408 
   29000   -19181.285   -19181.285   -19343.405   -19343.405    313.63111    313.63111    43796.021    43796.021     2544.687     2544.687 
Loop time of 60.4129 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.781 hours/ns, 16.553 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    | 59.818     | 59.818     | 59.818     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21566    | 0.21566    | 0.21566    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31656    | 0.31656    | 0.31656    |   0.0 |  0.52
Other   |            | 0.06264    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10500 ave 10500 max 10500 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:  1.03923e+06 ave 1.03923e+06 max 1.03923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1039228
Ave neighs/atom = 259.807
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 = 313.050044860557, Press = -2.13766872516072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -19181.285   -19181.285   -19343.405   -19343.405    313.63111    313.63111    43796.021    43796.021     2544.687     2544.687 
   30000   -19173.866   -19173.866   -19337.302   -19337.302    316.17831    316.17831    43896.906    43896.906   -1020.0259   -1020.0259 
Loop time of 63.1723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.548 hours/ns, 15.830 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.417     | 62.417     | 62.417     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20614    | 0.20614    | 0.20614    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48633    | 0.48633    | 0.48633    |   0.0 |  0.77
Other   |            | 0.06294    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10694 ave 10694 max 10694 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:  1.04102e+06 ave 1.04102e+06 max 1.04102e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1041020
Ave neighs/atom = 260.255
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 = 313.11466253669, Press = -3.17674756209024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.529 | 7.529 | 7.529 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -19173.866   -19173.866   -19337.302   -19337.302    316.17831    316.17831    43896.906    43896.906   -1020.0259   -1020.0259 
   31000   -19179.577   -19179.577   -19343.535   -19343.535     317.1888     317.1888    43913.054    43913.054   -2082.7419   -2082.7419 
Loop time of 68.6121 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.059 hours/ns, 14.575 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.976     | 67.976     | 67.976     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14761    | 0.14761    | 0.14761    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46552    | 0.46552    | 0.46552    |   0.0 |  0.68
Other   |            | 0.02314    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10523 ave 10523 max 10523 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:  1.0368e+06 ave 1.0368e+06 max 1.0368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1036800
Ave neighs/atom = 259.2
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
43863.5125717128

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0