# 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 4.08997417986393*${_u_distance}
variable latticeconst_converted equal 4.08997417986393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08997417986393
Lattice spacing in x,y,z = 4.08997 4.08997 4.08997
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8997 40.8997 40.8997)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000468016 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HaleWongZimmerman_2008PairMorse_PdAgH__MO_108983864770_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68416.6332427255    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*${_u_distance})
variable      V0_metal equal 68416.6332427255/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68416.6332427255*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68416.6332427255 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 = 11 11 11
  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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.184   -11238.184   -11400.054   -11400.054       313.15       313.15    68416.633    68416.633    2527.1449    2527.1449 
    1000   -11070.857   -11070.857   -11235.126   -11235.126    317.79001    317.79001    69799.424    69799.424   -435.29568   -435.29568 
Loop time of 22.453 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.848 ns/day, 6.237 hours/ns, 44.537 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.979     | 21.979     | 21.979     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05796    | 0.05796    | 0.05796    |   0.0 |  0.26
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37633    | 0.37633    | 0.37633    |   0.0 |  1.68
Other   |            | 0.03982    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11070.857   -11070.857   -11235.126   -11235.126    317.79001    317.79001    69799.424    69799.424   -435.29568   -435.29568 
    2000   -11085.638   -11085.638   -11245.036   -11245.036    308.36673    308.36673    69691.419    69691.419    58.314941    58.314941 
Loop time of 26.5057 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.260 ns/day, 7.363 hours/ns, 37.728 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.71      | 25.71      | 25.71      |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098163   | 0.098163   | 0.098163   |   0.0 |  0.37
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.57747    | 0.57747    | 0.57747    |   0.0 |  2.18
Other   |            | 0.12       |            |       |  0.45

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  534344 ave 534344 max 534344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534344
Ave neighs/atom = 133.586
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11085.638   -11085.638   -11245.036   -11245.036    308.36673    308.36673    69691.419    69691.419    58.314941    58.314941 
    3000   -11076.399   -11076.399   -11241.591   -11241.591    319.57525    319.57525    69689.265    69689.265    668.73901    668.73901 
Loop time of 27.2671 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.169 ns/day, 7.574 hours/ns, 36.674 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.561     | 26.561     | 26.561     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088218   | 0.088218   | 0.088218   |   0.0 |  0.32
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.55765    | 0.55765    | 0.55765    |   0.0 |  2.05
Other   |            | 0.06017    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  535092 ave 535092 max 535092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535092
Ave neighs/atom = 133.773
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11076.399   -11076.399   -11241.591   -11241.591    319.57525    319.57525    69689.265    69689.265    668.73901    668.73901 
    4000   -11081.464   -11081.464   -11243.227   -11243.227    312.94159    312.94159    69722.269    69722.269   -149.95916   -149.95916 
Loop time of 26.7979 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.224 ns/day, 7.444 hours/ns, 37.316 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.165     | 26.165     | 26.165     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11845    | 0.11845    | 0.11845    |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45393    | 0.45393    | 0.45393    |   0.0 |  1.69
Other   |            | 0.06031    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  534798 ave 534798 max 534798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534798
Ave neighs/atom = 133.7
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11081.464   -11081.464   -11243.227   -11243.227    312.94159    312.94159    69722.269    69722.269   -149.95916   -149.95916 
    5000   -11084.156   -11084.156   -11245.235   -11245.235     311.6185     311.6185    69667.229    69667.229    468.46646    468.46646 
Loop time of 27.9269 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.094 ns/day, 7.757 hours/ns, 35.808 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    | 27.471     | 27.471     | 27.471     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078135   | 0.078135   | 0.078135   |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33817    | 0.33817    | 0.33817    |   0.0 |  1.21
Other   |            | 0.03997    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  534962 ave 534962 max 534962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534962
Ave neighs/atom = 133.74
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 = 309.562023781175, Press = -513.62134594099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11084.156   -11084.156   -11245.235   -11245.235     311.6185     311.6185    69667.229    69667.229    468.46646    468.46646 
    6000   -11077.114   -11077.114   -11241.696   -11241.696    318.39548    318.39548    69784.695    69784.695    -939.6659    -939.6659 
Loop time of 27.7071 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.118 ns/day, 7.696 hours/ns, 36.092 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.114     | 27.114     | 27.114     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098322   | 0.098322   | 0.098322   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45448    | 0.45448    | 0.45448    |   0.0 |  1.64
Other   |            | 0.04005    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  535032 ave 535032 max 535032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535032
Ave neighs/atom = 133.758
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 = 312.933289399714, Press = -56.0870216860878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11077.114   -11077.114   -11241.696   -11241.696    318.39548    318.39548    69784.695    69784.695    -939.6659    -939.6659 
    7000   -11083.692   -11083.692   -11246.482   -11246.482    314.92875    314.92875    69734.086    69734.086   -723.87207   -723.87207 
Loop time of 28.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.071 ns/day, 7.816 hours/ns, 35.542 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    | 27.575     | 27.575     | 27.575     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098465   | 0.098465   | 0.098465   |   0.0 |  0.35
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.4428     | 0.4428     | 0.4428     |   0.0 |  1.57
Other   |            | 0.02008    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  534850 ave 534850 max 534850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534850
Ave neighs/atom = 133.713
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 = 312.93471458048, Press = -5.35035506814279
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11083.692   -11083.692   -11246.482   -11246.482    314.92875    314.92875    69734.086    69734.086   -723.87207   -723.87207 
    8000   -11079.382   -11079.382   -11242.827   -11242.827    316.19605    316.19605    69755.134    69755.134    -527.1022    -527.1022 
Loop time of 27.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.118 ns/day, 7.697 hours/ns, 36.088 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.939     | 26.939     | 26.939     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14846    | 0.14846    | 0.14846    |   0.0 |  0.54
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.54183    | 0.54183    | 0.54183    |   0.0 |  1.96
Other   |            | 0.08055    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  534884 ave 534884 max 534884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534884
Ave neighs/atom = 133.721
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 = 312.886521393162, Press = -11.2659669606725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11079.382   -11079.382   -11242.827   -11242.827    316.19605    316.19605    69755.134    69755.134    -527.1022    -527.1022 
    9000   -11084.503   -11084.503   -11245.501   -11245.501    311.46158    311.46158      69682.4      69682.4    200.02955    200.02955 
Loop time of 28.1874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.065 ns/day, 7.830 hours/ns, 35.477 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    | 27.508     | 27.508     | 27.508     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10772    | 0.10772    | 0.10772    |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49147    | 0.49147    | 0.49147    |   0.0 |  1.74
Other   |            | 0.07979    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  534878 ave 534878 max 534878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534878
Ave neighs/atom = 133.72
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 = 312.784286928985, Press = -3.40323073367832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11084.503   -11084.503   -11245.501   -11245.501    311.46158    311.46158      69682.4      69682.4    200.02955    200.02955 
   10000   -11079.027   -11079.027   -11241.139   -11241.139    313.61609    313.61609     69724.52     69724.52     134.6416     134.6416 
Loop time of 26.413 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.337 hours/ns, 37.860 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.82      | 25.82      | 25.82      |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.48
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.38493    | 0.38493    | 0.38493    |   0.0 |  1.46
Other   |            | 0.08021    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  535032 ave 535032 max 535032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535032
Ave neighs/atom = 133.758
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 = 312.852730725275, Press = -7.64918358231689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11079.027   -11079.027   -11241.139   -11241.139    313.61609    313.61609     69724.52     69724.52     134.6416     134.6416 
   11000   -11076.756   -11076.756   -11242.395   -11242.395    320.44151    320.44151    69755.862    69755.862   -485.68232   -485.68232 
Loop time of 26.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.219 ns/day, 7.455 hours/ns, 37.261 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.347     | 26.347     | 26.347     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07777    | 0.07777    | 0.07777    |   0.0 |  0.29
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39332    | 0.39332    | 0.39332    |   0.0 |  1.47
Other   |            | 0.0201     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535010 ave 535010 max 535010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535010
Ave neighs/atom = 133.752
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 = 312.884607784491, Press = -3.11217623289095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11076.756   -11076.756   -11242.395   -11242.395    320.44151    320.44151    69755.862    69755.862   -485.68232   -485.68232 
   12000   -11079.073   -11079.073   -11242.076   -11242.076    315.34015    315.34015    69582.999    69582.999    2265.3232    2265.3232 
Loop time of 26.5799 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.251 ns/day, 7.383 hours/ns, 37.622 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.911     | 25.911     | 25.911     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12804    | 0.12804    | 0.12804    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48094    | 0.48094    | 0.48094    |   0.0 |  1.81
Other   |            | 0.06003    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  534918 ave 534918 max 534918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534918
Ave neighs/atom = 133.73
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 = 312.829390839119, Press = -2.94505909081385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11079.073   -11079.073   -11242.076   -11242.076    315.34015    315.34015    69582.999    69582.999    2265.3232    2265.3232 
   13000    -11079.32    -11079.32   -11241.665   -11241.665    314.06756    314.06756    69763.052    69763.052   -606.06152   -606.06152 
Loop time of 27.1214 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.871 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    | 26.724     | 26.724     | 26.724     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058256   | 0.058256   | 0.058256   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31892    | 0.31892    | 0.31892    |   0.0 |  1.18
Other   |            | 0.02047    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 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:  535274 ave 535274 max 535274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535274
Ave neighs/atom = 133.819
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 = 312.701600634757, Press = -7.21027698137229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11079.32    -11079.32   -11241.665   -11241.665    314.06756    314.06756    69763.052    69763.052   -606.06152   -606.06152 
   14000   -11083.705   -11083.705   -11244.536   -11244.536    311.13964    311.13964    69761.146    69761.146   -1007.3939   -1007.3939 
Loop time of 27.1496 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.182 ns/day, 7.542 hours/ns, 36.833 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.469     | 26.469     | 26.469     |   0.0 | 97.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098547   | 0.098547   | 0.098547   |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.53184    | 0.53184    | 0.53184    |   0.0 |  1.96
Other   |            | 0.04995    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  534704 ave 534704 max 534704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534704
Ave neighs/atom = 133.676
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 = 312.75983464198, Press = -0.619568025579233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11083.705   -11083.705   -11244.536   -11244.536    311.13964    311.13964    69761.146    69761.146   -1007.3939   -1007.3939 
   15000   -11078.787   -11078.787    -11241.76    -11241.76    315.28293    315.28293    69765.603    69765.603   -598.25879   -598.25879 
Loop time of 26.7592 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.229 ns/day, 7.433 hours/ns, 37.370 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.146     | 26.146     | 26.146     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12816    | 0.12816    | 0.12816    |   0.0 |  0.48
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.44551    | 0.44551    | 0.44551    |   0.0 |  1.66
Other   |            | 0.0398     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  534822 ave 534822 max 534822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534822
Ave neighs/atom = 133.706
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 = 312.654494379463, Press = -2.05932883551303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11078.787   -11078.787    -11241.76    -11241.76    315.28293    315.28293    69765.603    69765.603   -598.25879   -598.25879 
   16000   -11087.435   -11087.435   -11246.336   -11246.336    307.40527    307.40527    69664.873    69664.873    367.89293    367.89293 
Loop time of 27.8255 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.105 ns/day, 7.729 hours/ns, 35.938 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.325     | 27.325     | 27.325     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10078    | 0.10078    | 0.10078    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3782     | 0.3782     | 0.3782     |   0.0 |  1.36
Other   |            | 0.02119    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  534782 ave 534782 max 534782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534782
Ave neighs/atom = 133.696
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 = 312.602022244101, Press = -2.90526612399658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11087.435   -11087.435   -11246.336   -11246.336    307.40527    307.40527    69664.873    69664.873    367.89293    367.89293 
   17000   -11078.048   -11078.048   -11241.344   -11241.344    315.90846    315.90846    69723.762    69723.762     135.4429     135.4429 
Loop time of 25.8677 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.340 ns/day, 7.185 hours/ns, 38.658 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.252     | 25.252     | 25.252     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096993   | 0.096993   | 0.096993   |   0.0 |  0.37
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49907    | 0.49907    | 0.49907    |   0.0 |  1.93
Other   |            | 0.02002    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535162 ave 535162 max 535162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535162
Ave neighs/atom = 133.791
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 = 312.534157982281, Press = -3.30124888424868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11078.048   -11078.048   -11241.344   -11241.344    315.90846    315.90846    69723.762    69723.762     135.4429     135.4429 
   18000   -11086.817   -11086.817   -11244.918   -11244.918    305.85616    305.85616    69726.344    69726.344   -464.55673   -464.55673 
Loop time of 26.1034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.310 ns/day, 7.251 hours/ns, 38.309 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.602     | 25.602     | 25.602     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12833    | 0.12833    | 0.12833    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32151    | 0.32151    | 0.32151    |   0.0 |  1.23
Other   |            | 0.05182    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5859 ave 5859 max 5859 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:  534898 ave 534898 max 534898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534898
Ave neighs/atom = 133.725
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 = 312.475455501463, Press = 2.54604682624391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11086.817   -11086.817   -11244.918   -11244.918    305.85616    305.85616    69726.344    69726.344   -464.55673   -464.55673 
   19000   -11075.682   -11075.682   -11240.354   -11240.354    318.56903    318.56903    69662.722    69662.722    1254.3174    1254.3174 
Loop time of 27.0778 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.191 ns/day, 7.522 hours/ns, 36.931 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.505     | 26.505     | 26.505     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099048   | 0.099048   | 0.099048   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45319    | 0.45319    | 0.45319    |   0.0 |  1.67
Other   |            | 0.02028    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535024 ave 535024 max 535024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535024
Ave neighs/atom = 133.756
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 = 312.49987695233, Press = 0.115139220306596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -11075.682   -11075.682   -11240.354   -11240.354    318.56903    318.56903    69662.722    69662.722    1254.3174    1254.3174 
   20000   -11082.151   -11082.151   -11242.652   -11242.652    310.50046    310.50046    69714.365    69714.365    56.105046    56.105046 
Loop time of 27.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.198 ns/day, 7.504 hours/ns, 37.019 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    | 26.499     | 26.499     | 26.499     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078038   | 0.078038   | 0.078038   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37511    | 0.37511    | 0.37511    |   0.0 |  1.39
Other   |            | 0.06063    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  535002 ave 535002 max 535002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535002
Ave neighs/atom = 133.75
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 = 312.656296455168, Press = -2.02381287545308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -11082.151   -11082.151   -11242.652   -11242.652    310.50046    310.50046    69714.365    69714.365    56.105046    56.105046 
   21000   -11075.798   -11075.798   -11240.056   -11240.056    317.76741    317.76741    69782.386    69782.386   -721.77585   -721.77585 
Loop time of 25.7731 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.352 ns/day, 7.159 hours/ns, 38.800 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.187     | 25.187     | 25.187     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087766   | 0.087766   | 0.087766   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45887    | 0.45887    | 0.45887    |   0.0 |  1.78
Other   |            | 0.03995    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  534916 ave 534916 max 534916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534916
Ave neighs/atom = 133.729
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 = 312.76246176684, Press = -2.72039952001916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11075.798   -11075.798   -11240.056   -11240.056    317.76741    317.76741    69782.386    69782.386   -721.77585   -721.77585 
   22000    -11082.62    -11082.62   -11243.429   -11243.429    311.09517    311.09517    69650.133    69650.133    975.64984    975.64984 
Loop time of 26.1439 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.305 ns/day, 7.262 hours/ns, 38.250 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.483     | 25.483     | 25.483     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097927   | 0.097927   | 0.097927   |   0.0 |  0.37
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52235    | 0.52235    | 0.52235    |   0.0 |  2.00
Other   |            | 0.04016    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  534688 ave 534688 max 534688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534688
Ave neighs/atom = 133.672
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 = 312.875301705167, Press = -2.75404476522482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -11082.62    -11082.62   -11243.429   -11243.429    311.09517    311.09517    69650.133    69650.133    975.64984    975.64984 
   23000   -11077.132   -11077.132   -11239.474   -11239.474    314.06161    314.06161    69807.374    69807.374   -999.06588   -999.06588 
Loop time of 25.3986 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.402 ns/day, 7.055 hours/ns, 39.372 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    | 24.858     | 24.858     | 24.858     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15841    | 0.15841    | 0.15841    |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32176    | 0.32176    | 0.32176    |   0.0 |  1.27
Other   |            | 0.06023    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535234 ave 535234 max 535234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535234
Ave neighs/atom = 133.809
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 = 312.934954127575, Press = -2.50372143175873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11077.132   -11077.132   -11239.474   -11239.474    314.06161    314.06161    69807.374    69807.374   -999.06588   -999.06588 
   24000   -11083.982   -11083.982   -11244.543   -11244.543     310.6177     310.6177    69678.517    69678.517    352.96139    352.96139 
Loop time of 25.3895 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.403 ns/day, 7.053 hours/ns, 39.386 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.829     | 24.829     | 24.829     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088182   | 0.088182   | 0.088182   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43258    | 0.43258    | 0.43258    |   0.0 |  1.70
Other   |            | 0.0401     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  534586 ave 534586 max 534586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534586
Ave neighs/atom = 133.647
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 = 312.90134934434, Press = -1.56984112533398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11083.982   -11083.982   -11244.543   -11244.543     310.6177     310.6177    69678.517    69678.517    352.96139    352.96139 
   25000   -11076.441   -11076.441   -11241.434   -11241.434    319.19092    319.19092    69577.888    69577.888    2394.4202    2394.4202 
Loop time of 24.9296 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.466 ns/day, 6.925 hours/ns, 40.113 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    | 24.418     | 24.418     | 24.418     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09797    | 0.09797    | 0.09797    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31273    | 0.31273    | 0.31273    |   0.0 |  1.25
Other   |            | 0.1006     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5867 ave 5867 max 5867 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:  535006 ave 535006 max 535006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535006
Ave neighs/atom = 133.751
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 = 312.949543327853, Press = -2.05080935880608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -11076.441   -11076.441   -11241.434   -11241.434    319.19092    319.19092    69577.888    69577.888    2394.4202    2394.4202 
   26000   -11085.538   -11085.538   -11243.835   -11243.835     306.2357     306.2357    69778.497    69778.497   -1194.1237   -1194.1237 
Loop time of 25.0946 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.443 ns/day, 6.971 hours/ns, 39.849 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    | 24.748     | 24.748     | 24.748     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03804    | 0.03804    | 0.03804    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28842    | 0.28842    | 0.28842    |   0.0 |  1.15
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5870 ave 5870 max 5870 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:  535390 ave 535390 max 535390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535390
Ave neighs/atom = 133.847
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 = 312.895067889444, Press = -1.75291513563576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -11085.538   -11085.538   -11243.835   -11243.835     306.2357     306.2357    69778.497    69778.497   -1194.1237   -1194.1237 
   27000   -11078.457   -11078.457   -11239.856   -11239.856    312.23774    312.23774    69711.466    69711.466    357.20185    357.20185 
Loop time of 23.1276 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.736 ns/day, 6.424 hours/ns, 43.238 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.557     | 22.557     | 22.557     |   0.0 | 97.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057854   | 0.057854   | 0.057854   |   0.0 |  0.25
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.47241    | 0.47241    | 0.47241    |   0.0 |  2.04
Other   |            | 0.04009    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  534866 ave 534866 max 534866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534866
Ave neighs/atom = 133.716
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
69717.675341946

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0