# 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 4.949355554580694*${_u_distance}
variable latticeconst_converted equal 4.949355554580694*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935555458069
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  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 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121240.009595424    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.009595424*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.009595424 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      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   -7949.1361   -7949.1361   -8079.9922   -8079.9922       253.15       253.15    121240.01    121240.01    1153.7351    1153.7351 
    1000   -7790.1721   -7790.1721    -7931.161    -7931.161    272.75249    272.75249    124651.07    124651.07    485.74525    485.74525 
Loop time of 21.1988 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.076 ns/day, 5.889 hours/ns, 47.173 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.831     | 20.831     | 20.831     |   0.0 | 98.26
Neigh   | 0.084992   | 0.084992   | 0.084992   |   0.0 |  0.40
Comm    | 0.043007   | 0.043007   | 0.043007   |   0.0 |  0.20
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.19988    | 0.19988    | 0.19988    |   0.0 |  0.94
Other   |            | 0.03995    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6250 ave 6250 max 6250 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:  537730 ave 537730 max 537730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537730
Ave neighs/atom = 134.433
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7790.1721   -7790.1721    -7931.161    -7931.161    272.75249    272.75249    124651.07    124651.07    485.74525    485.74525 
    2000   -7803.1318   -7803.1318   -7937.0798   -7937.0798    259.13141    259.13141    124596.76    124596.76    139.89553    139.89553 
Loop time of 21.0131 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.112 ns/day, 5.837 hours/ns, 47.589 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.518     | 20.518     | 20.518     |   0.0 | 97.64
Neigh   | 0.050196   | 0.050196   | 0.050196   |   0.0 |  0.24
Comm    | 0.08511    | 0.08511    | 0.08511    |   0.0 |  0.41
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.31947    | 0.31947    | 0.31947    |   0.0 |  1.52
Other   |            | 0.04018    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6174 ave 6174 max 6174 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:  538720 ave 538720 max 538720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538720
Ave neighs/atom = 134.68
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7803.1318   -7803.1318   -7937.0798   -7937.0798    259.13141    259.13141    124596.76    124596.76    139.89553    139.89553 
    3000    -7804.564    -7804.564   -7933.9658   -7933.9658    250.33664    250.33664    124758.26    124758.26   -170.07811   -170.07811 
Loop time of 21.1032 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.094 ns/day, 5.862 hours/ns, 47.386 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.651     | 20.651     | 20.651     |   0.0 | 97.86
Neigh   | 0.06712    | 0.06712    | 0.06712    |   0.0 |  0.32
Comm    | 0.10449    | 0.10449    | 0.10449    |   0.0 |  0.50
Output  | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 |   0.0 |  0.00
Modify  | 0.23997    | 0.23997    | 0.23997    |   0.0 |  1.14
Other   |            | 0.04024    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6265 ave 6265 max 6265 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:  538350 ave 538350 max 538350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538350
Ave neighs/atom = 134.588
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -7804.564    -7804.564   -7933.9658   -7933.9658    250.33664    250.33664    124758.26    124758.26   -170.07811   -170.07811 
    4000   -7809.6005   -7809.6005   -7939.1117   -7939.1117    250.54813    250.54813    124618.18    124618.18    -72.63963    -72.63963 
Loop time of 20.4492 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.225 ns/day, 5.680 hours/ns, 48.902 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.106     | 20.106     | 20.106     |   0.0 | 98.32
Neigh   | 0.071682   | 0.071682   | 0.071682   |   0.0 |  0.35
Comm    | 0.050129   | 0.050129   | 0.050129   |   0.0 |  0.25
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20147    | 0.20147    | 0.20147    |   0.0 |  0.99
Other   |            | 0.02008    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6276 ave 6276 max 6276 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:  538378 ave 538378 max 538378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538378
Ave neighs/atom = 134.595
Neighbor list builds = 3
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) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7809.6005   -7809.6005   -7939.1117   -7939.1117    250.54813    250.54813    124618.18    124618.18    -72.63963    -72.63963 
    5000   -7812.1901   -7812.1901   -7941.3805   -7941.3805    249.92774    249.92774    124426.24    124426.24    382.62271    382.62271 
Loop time of 21.7753 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.968 ns/day, 6.049 hours/ns, 45.924 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.369     | 21.369     | 21.369     |   0.0 | 98.13
Neigh   | 0.072267   | 0.072267   | 0.072267   |   0.0 |  0.33
Comm    | 0.064241   | 0.064241   | 0.064241   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24001    | 0.24001    | 0.24001    |   0.0 |  1.10
Other   |            | 0.03001    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6248 ave 6248 max 6248 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:  539104 ave 539104 max 539104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539104
Ave neighs/atom = 134.776
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 250.804291718533, Press = -1.6810313217228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7812.1901   -7812.1901   -7941.3805   -7941.3805    249.92774    249.92774    124426.24    124426.24    382.62271    382.62271 
    6000   -7802.2093   -7802.2093   -7936.2856   -7936.2856    259.37957    259.37957     124719.6     124719.6   -183.78999   -183.78999 
Loop time of 18.7823 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.600 ns/day, 5.217 hours/ns, 53.242 timesteps/s
68.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.317     | 18.317     | 18.317     |   0.0 | 97.52
Neigh   | 0.091797   | 0.091797   | 0.091797   |   0.0 |  0.49
Comm    | 0.06509    | 0.06509    | 0.06509    |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26771    | 0.26771    | 0.26771    |   0.0 |  1.43
Other   |            | 0.04023    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6321 ave 6321 max 6321 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:  539022 ave 539022 max 539022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539022
Ave neighs/atom = 134.756
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.847909616399, Press = 15.4127378863678
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7802.2093   -7802.2093   -7936.2856   -7936.2856    259.37957    259.37957     124719.6     124719.6   -183.78999   -183.78999 
    7000   -7805.3215   -7805.3215   -7937.4635   -7937.4635    255.63764    255.63764    124732.13    124732.13   -384.57572   -384.57572 
Loop time of 19.8578 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.351 ns/day, 5.516 hours/ns, 50.358 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.404     | 19.404     | 19.404     |   0.0 | 97.72
Neigh   | 0.1113     | 0.1113     | 0.1113     |   0.0 |  0.56
Comm    | 0.058298   | 0.058298   | 0.058298   |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26405    | 0.26405    | 0.26405    |   0.0 |  1.33
Other   |            | 0.01997    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6189 ave 6189 max 6189 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:  538744 ave 538744 max 538744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538744
Ave neighs/atom = 134.686
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.982116953178, Press = -7.08327224713732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7805.3215   -7805.3215   -7937.4635   -7937.4635    255.63764    255.63764    124732.13    124732.13   -384.57572   -384.57572 
    8000   -7810.3447   -7810.3447    -7939.804    -7939.804    250.44798    250.44798    124430.13    124430.13    449.63036    449.63036 
Loop time of 20.0753 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.304 ns/day, 5.576 hours/ns, 49.812 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.637     | 19.637     | 19.637     |   0.0 | 97.81
Neigh   | 0.048641   | 0.048641   | 0.048641   |   0.0 |  0.24
Comm    | 0.084476   | 0.084476   | 0.084476   |   0.0 |  0.42
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.2555     | 0.2555     | 0.2555     |   0.0 |  1.27
Other   |            | 0.05005    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6200 ave 6200 max 6200 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:  538732 ave 538732 max 538732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538732
Ave neighs/atom = 134.683
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.006060265641, Press = -0.206686165499608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7810.3447   -7810.3447    -7939.804    -7939.804    250.44798    250.44798    124430.13    124430.13    449.63036    449.63036 
    9000    -7814.198    -7814.198   -7940.8741   -7940.8741    245.06352    245.06352    124682.92    124682.92   -465.31543   -465.31543 
Loop time of 20.8378 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.146 ns/day, 5.788 hours/ns, 47.990 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.445     | 20.445     | 20.445     |   0.0 | 98.12
Neigh   | 0.065991   | 0.065991   | 0.065991   |   0.0 |  0.32
Comm    | 0.084449   | 0.084449   | 0.084449   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2221     | 0.2221     | 0.2221     |   0.0 |  1.07
Other   |            | 0.01997    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6250 ave 6250 max 6250 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:  538308 ave 538308 max 538308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538308
Ave neighs/atom = 134.577
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.05622170752, Press = 1.74096362932862
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7814.198    -7814.198   -7940.8741   -7940.8741    245.06352    245.06352    124682.92    124682.92   -465.31543   -465.31543 
   10000   -7806.9718   -7806.9718   -7937.7014   -7937.7014    252.90538    252.90538    124625.72    124625.72   -7.5910348   -7.5910348 
Loop time of 21.4498 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.028 ns/day, 5.958 hours/ns, 46.620 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.993     | 20.993     | 20.993     |   0.0 | 97.87
Neigh   | 0.066542   | 0.066542   | 0.066542   |   0.0 |  0.31
Comm    | 0.064456   | 0.064456   | 0.064456   |   0.0 |  0.30
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.30561    | 0.30561    | 0.30561    |   0.0 |  1.42
Other   |            | 0.01987    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6205 ave 6205 max 6205 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:  538366 ave 538366 max 538366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538366
Ave neighs/atom = 134.591
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99565464847, Press = -2.01024012171776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7806.9718   -7806.9718   -7937.7014   -7937.7014    252.90538    252.90538    124625.72    124625.72   -7.5910348   -7.5910348 
   11000    -7808.263    -7808.263   -7939.1698   -7939.1698    253.24811    253.24811     124527.5     124527.5    213.69781    213.69781 
Loop time of 21.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.043 ns/day, 5.936 hours/ns, 46.799 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.815     | 20.815     | 20.815     |   0.0 | 97.41
Neigh   | 0.092312   | 0.092312   | 0.092312   |   0.0 |  0.43
Comm    | 0.064456   | 0.064456   | 0.064456   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31634    | 0.31634    | 0.31634    |   0.0 |  1.48
Other   |            | 0.08016    |            |       |  0.38

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6215 ave 6215 max 6215 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:  538514 ave 538514 max 538514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538514
Ave neighs/atom = 134.629
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.176414624078, Press = 0.991365519612726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7808.263    -7808.263   -7939.1698   -7939.1698    253.24811    253.24811     124527.5     124527.5    213.69781    213.69781 
   12000   -7808.1554   -7808.1554   -7936.9102   -7936.9102    249.08493    249.08493     124662.8     124662.8   -138.81367   -138.81367 
Loop time of 20.0413 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.311 ns/day, 5.567 hours/ns, 49.897 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.602     | 19.602     | 19.602     |   0.0 | 97.81
Neigh   | 0.077661   | 0.077661   | 0.077661   |   0.0 |  0.39
Comm    | 0.064722   | 0.064722   | 0.064722   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27694    | 0.27694    | 0.27694    |   0.0 |  1.38
Other   |            | 0.02023    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6213 ave 6213 max 6213 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:  538550 ave 538550 max 538550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538550
Ave neighs/atom = 134.637
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.122058431018, Press = -0.332876193377543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7808.1554   -7808.1554   -7936.9102   -7936.9102    249.08493    249.08493     124662.8     124662.8   -138.81367   -138.81367 
   13000   -7813.7754   -7813.7754   -7944.6857   -7944.6857    253.25488    253.25488    124482.21    124482.21   -30.968323   -30.968323 
Loop time of 19.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.422 ns/day, 5.427 hours/ns, 51.182 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.122     | 19.122     | 19.122     |   0.0 | 97.87
Neigh   | 0.066956   | 0.066956   | 0.066956   |   0.0 |  0.34
Comm    | 0.0646     | 0.0646     | 0.0646     |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26471    | 0.26471    | 0.26471    |   0.0 |  1.35
Other   |            | 0.01995    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6184 ave 6184 max 6184 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:  538688 ave 538688 max 538688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538688
Ave neighs/atom = 134.672
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.098770199475, Press = -1.479309246762
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7813.7754   -7813.7754   -7944.6857   -7944.6857    253.25488    253.25488    124482.21    124482.21   -30.968323   -30.968323 
   14000   -7807.3206   -7807.3206   -7939.3946   -7939.3946    255.50612    255.50612    124489.72    124489.72    294.99984    294.99984 
Loop time of 19.0116 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.545 ns/day, 5.281 hours/ns, 52.599 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.531     | 18.531     | 18.531     |   0.0 | 97.47
Neigh   | 0.071145   | 0.071145   | 0.071145   |   0.0 |  0.37
Comm    | 0.10461    | 0.10461    | 0.10461    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28425    | 0.28425    | 0.28425    |   0.0 |  1.50
Other   |            | 0.02062    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6272 ave 6272 max 6272 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:  538514 ave 538514 max 538514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538514
Ave neighs/atom = 134.629
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.974065486645, Press = -0.285933616908353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7807.3206   -7807.3206   -7939.3946   -7939.3946    255.50612    255.50612    124489.72    124489.72    294.99984    294.99984 
   15000   -7812.9663   -7812.9663   -7943.0139   -7943.0139     251.5859     251.5859    124471.92    124471.92    86.930902    86.930902 
Loop time of 19.2257 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.494 ns/day, 5.340 hours/ns, 52.014 timesteps/s
66.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.843     | 18.843     | 18.843     |   0.0 | 98.01
Neigh   | 0.090856   | 0.090856   | 0.090856   |   0.0 |  0.47
Comm    | 0.045831   | 0.045831   | 0.045831   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20532    | 0.20532    | 0.20532    |   0.0 |  1.07
Other   |            | 0.0404     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6154 ave 6154 max 6154 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:  538950 ave 538950 max 538950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538950
Ave neighs/atom = 134.738
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.927900797944, Press = 0.365070289470892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7812.9663   -7812.9663   -7943.0139   -7943.0139     251.5859     251.5859    124471.92    124471.92    86.930902    86.930902 
   16000   -7805.1463   -7805.1463   -7937.0123   -7937.0123     255.1038     255.1038    124600.45    124600.45    108.68497    108.68497 
Loop time of 17.9866 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.597 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.645     | 17.645     | 17.645     |   0.0 | 98.10
Neigh   | 0.049991   | 0.049991   | 0.049991   |   0.0 |  0.28
Comm    | 0.064093   | 0.064093   | 0.064093   |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18647    | 0.18647    | 0.18647    |   0.0 |  1.04
Other   |            | 0.04122    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6284 ave 6284 max 6284 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:  538706 ave 538706 max 538706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538706
Ave neighs/atom = 134.677
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.981876685723, Press = -0.694963443556886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7805.1463   -7805.1463   -7937.0123   -7937.0123     255.1038     255.1038    124600.45    124600.45    108.68497    108.68497 
   17000   -7810.4784   -7810.4784   -7937.9815   -7937.9815    246.66353    246.66353    124612.68    124612.68   -17.239322   -17.239322 
Loop time of 17.6259 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.902 ns/day, 4.896 hours/ns, 56.735 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.284     | 17.284     | 17.284     |   0.0 | 98.06
Neigh   | 0.049824   | 0.049824   | 0.049824   |   0.0 |  0.28
Comm    | 0.045452   | 0.045452   | 0.045452   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2259     | 0.2259     | 0.2259     |   0.0 |  1.28
Other   |            | 0.02032    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6241 ave 6241 max 6241 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:  538730 ave 538730 max 538730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538730
Ave neighs/atom = 134.683
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.997661914971, Press = -0.854258828563629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7810.4784   -7810.4784   -7937.9815   -7937.9815    246.66353    246.66353    124612.68    124612.68   -17.239322   -17.239322 
   18000   -7809.5076   -7809.5076   -7938.3043   -7938.3043    249.16592    249.16592    124462.22    124462.22    455.06024    455.06024 
Loop time of 15.6035 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.537 ns/day, 4.334 hours/ns, 64.088 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.286     | 15.286     | 15.286     |   0.0 | 97.97
Neigh   | 0.069982   | 0.069982   | 0.069982   |   0.0 |  0.45
Comm    | 0.044603   | 0.044603   | 0.044603   |   0.0 |  0.29
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18257    | 0.18257    | 0.18257    |   0.0 |  1.17
Other   |            | 0.02012    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6193 ave 6193 max 6193 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:  539100 ave 539100 max 539100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 539100
Ave neighs/atom = 134.775
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.006193133508, Press = 1.38820883106419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7809.5076   -7809.5076   -7938.3043   -7938.3043    249.16592    249.16592    124462.22    124462.22    455.06024    455.06024 
   19000   -7805.9142   -7805.9142   -7939.4064   -7939.4064    258.24977    258.24977    124722.05    124722.05   -449.92099   -449.92099 
Loop time of 15.2046 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.682 ns/day, 4.224 hours/ns, 65.769 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.901     | 14.901     | 14.901     |   0.0 | 98.00
Neigh   | 0.052354   | 0.052354   | 0.052354   |   0.0 |  0.34
Comm    | 0.045146   | 0.045146   | 0.045146   |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18597    | 0.18597    | 0.18597    |   0.0 |  1.22
Other   |            | 0.02027    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6253 ave 6253 max 6253 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:  538526 ave 538526 max 538526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 538526
Ave neighs/atom = 134.631
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
124577.251504833

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0