# 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 5.099393233656884*${_u_distance}
variable latticeconst_converted equal 5.099393233656884*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.09939323365688
Lattice spacing in x,y,z = 5.09939 5.09939 5.09939
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (50.9939 50.9939 50.9939)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000307798 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

# specify which KIM Model to use
pair_style eim
pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' K
Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31
mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 132603.659654953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*${_u_distance})
variable      V0_metal equal 132603.659654953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 132603.659654953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 132603.659654953 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 = 9.8702
  ghost atom cutoff = 9.8702
  binsize = 4.9351, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eim, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1810.0583   -1810.0583     -1875.47     -1875.47       253.15       253.15    132603.66    132603.66     526.8896     526.8896 
    1000    -1736.594    -1736.594   -1804.2428   -1804.2428    261.80783    261.80783    135234.56    135234.56   -214.05522   -214.05522 
Loop time of 6.89503 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.531 ns/day, 1.915 hours/ns, 145.032 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    | 6.6775     | 6.6775     | 6.6775     |   0.0 | 96.85
Neigh   | 0.028795   | 0.028795   | 0.028795   |   0.0 |  0.42
Comm    | 0.058761   | 0.058761   | 0.058761   |   0.0 |  0.85
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.12014    | 0.12014    | 0.12014    |   0.0 |  1.74
Other   |            | 0.009806   |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2958 ave 2958 max 2958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58290 ave 58290 max 58290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58290
Ave neighs/atom = 29.145
Neighbor list builds = 4
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -1736.594    -1736.594   -1804.2428   -1804.2428    261.80783    261.80783    135234.56    135234.56   -214.05522   -214.05522 
    2000   -1744.4333   -1744.4333   -1809.8087   -1809.8087    253.00951    253.00951    134764.88    134764.88    70.691363    70.691363 
Loop time of 7.76171 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.132 ns/day, 2.156 hours/ns, 128.838 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    | 7.3955     | 7.3955     | 7.3955     |   0.0 | 95.28
Neigh   | 0.037642   | 0.037642   | 0.037642   |   0.0 |  0.48
Comm    | 0.13886    | 0.13886    | 0.13886    |   0.0 |  1.79
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.18012    | 0.18012    | 0.18012    |   0.0 |  2.32
Other   |            | 0.009567   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58255 ave 58255 max 58255 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58255
Ave neighs/atom = 29.1275
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1744.4333   -1744.4333   -1809.8087   -1809.8087    253.00951    253.00951    134764.88    134764.88    70.691363    70.691363 
    3000   -1738.0518   -1738.0518   -1805.8144   -1805.8144    262.24845    262.24845    134764.82    134764.82    197.58631    197.58631 
Loop time of 8.05632 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.725 ns/day, 2.238 hours/ns, 124.126 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6482     | 7.6482     | 7.6482     |   0.0 | 94.93
Neigh   | 0.056026   | 0.056026   | 0.056026   |   0.0 |  0.70
Comm    | 0.080547   | 0.080547   | 0.080547   |   0.0 |  1.00
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.24147    | 0.24147    | 0.24147    |   0.0 |  3.00
Other   |            | 0.03       |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2948 ave 2948 max 2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58304 ave 58304 max 58304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58304
Ave neighs/atom = 29.152
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1738.0518   -1738.0518   -1805.8144   -1805.8144    262.24845    262.24845    134764.82    134764.82    197.58631    197.58631 
    4000   -1745.9488   -1745.9488   -1808.9902   -1808.9902    243.97656    243.97656    134960.72    134960.72   -141.93564   -141.93564 
Loop time of 8.78849 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.831 ns/day, 2.441 hours/ns, 113.785 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    | 8.4422     | 8.4422     | 8.4422     |   0.0 | 96.06
Neigh   | 0.014625   | 0.014625   | 0.014625   |   0.0 |  0.17
Comm    | 0.039321   | 0.039321   | 0.039321   |   0.0 |  0.45
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.28229    | 0.28229    | 0.28229    |   0.0 |  3.21
Other   |            | 0.01004    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2946 ave 2946 max 2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58215 ave 58215 max 58215 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58215
Ave neighs/atom = 29.1075
Neighbor list builds = 7
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1745.9488   -1745.9488   -1808.9902   -1808.9902    243.97656    243.97656    134960.72    134960.72   -141.93564   -141.93564 
    5000   -1738.8794   -1738.8794   -1806.1204   -1806.1204     260.2295     260.2295    134795.06    134795.06    150.49166    150.49166 
Loop time of 7.46746 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.570 ns/day, 2.074 hours/ns, 133.914 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2129     | 7.2129     | 7.2129     |   0.0 | 96.59
Neigh   | 0.038136   | 0.038136   | 0.038136   |   0.0 |  0.51
Comm    | 0.038817   | 0.038817   | 0.038817   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15232    | 0.15232    | 0.15232    |   0.0 |  2.04
Other   |            | 0.02524    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2946 ave 2946 max 2946 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58314 ave 58314 max 58314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58314
Ave neighs/atom = 29.157
Neighbor list builds = 8
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 = 252.810892338126, Press = 30.2482271578204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1738.8794   -1738.8794   -1806.1204   -1806.1204     260.2295     260.2295    134795.06    134795.06    150.49166    150.49166 
    6000   -1743.6587   -1743.6587   -1808.5519   -1808.5519    251.14329    251.14329    134957.21    134957.21   -107.20063   -107.20063 
Loop time of 8.12182 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.638 ns/day, 2.256 hours/ns, 123.125 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    | 7.8057     | 7.8057     | 7.8057     |   0.0 | 96.11
Neigh   | 0.036874   | 0.036874   | 0.036874   |   0.0 |  0.45
Comm    | 0.018973   | 0.018973   | 0.018973   |   0.0 |  0.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.23027    | 0.23027    | 0.23027    |   0.0 |  2.84
Other   |            | 0.03       |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58245 ave 58245 max 58245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58245
Ave neighs/atom = 29.1225
Neighbor list builds = 8
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 = 253.080424349148, Press = 7.64236346654693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1743.6587   -1743.6587   -1808.5519   -1808.5519    251.14329    251.14329    134957.21    134957.21   -107.20063   -107.20063 
    7000   -1741.0595   -1741.0595   -1806.2246   -1806.2246    252.19565    252.19565    134954.85    134954.85   -24.612151   -24.612151 
Loop time of 7.7806 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.105 ns/day, 2.161 hours/ns, 128.525 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4817     | 7.4817     | 7.4817     |   0.0 | 96.16
Neigh   | 0.05471    | 0.05471    | 0.05471    |   0.0 |  0.70
Comm    | 0.019193   | 0.019193   | 0.019193   |   0.0 |  0.25
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18484    | 0.18484    | 0.18484    |   0.0 |  2.38
Other   |            | 0.04015    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58249 ave 58249 max 58249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58249
Ave neighs/atom = 29.1245
Neighbor list builds = 7
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 = 253.035582253183, Press = -3.95048339383861
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1741.0595   -1741.0595   -1806.2246   -1806.2246    252.19565    252.19565    134954.85    134954.85   -24.612151   -24.612151 
    8000   -1743.0912   -1743.0912   -1807.3747   -1807.3747    248.78354    248.78354    134643.43    134643.43     235.4224     235.4224 
Loop time of 7.72605 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.183 ns/day, 2.146 hours/ns, 129.432 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4289     | 7.4289     | 7.4289     |   0.0 | 96.15
Neigh   | 0.037253   | 0.037253   | 0.037253   |   0.0 |  0.48
Comm    | 0.038959   | 0.038959   | 0.038959   |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.18416    | 0.18416    | 0.18416    |   0.0 |  2.38
Other   |            | 0.0368     |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2951 ave 2951 max 2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58296 ave 58296 max 58296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58296
Ave neighs/atom = 29.148
Neighbor list builds = 8
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 = 253.650589091011, Press = 5.42664501106495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1743.0912   -1743.0912   -1807.3747   -1807.3747    248.78354    248.78354    134643.43    134643.43     235.4224     235.4224 
    9000   -1739.7031   -1739.7031   -1806.2636   -1806.2636    257.59611    257.59611    135221.26    135221.26   -292.44945   -292.44945 
Loop time of 7.39347 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.686 ns/day, 2.054 hours/ns, 135.255 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0919     | 7.0919     | 7.0919     |   0.0 | 95.92
Neigh   | 0.038971   | 0.038971   | 0.038971   |   0.0 |  0.53
Comm    | 0.038851   | 0.038851   | 0.038851   |   0.0 |  0.53
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.194      | 0.194      | 0.194      |   0.0 |  2.62
Other   |            | 0.02973    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2948 ave 2948 max 2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58245 ave 58245 max 58245 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58245
Ave neighs/atom = 29.1225
Neighbor list builds = 9
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 = 253.960152825586, Press = -0.791703406809297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1739.7031   -1739.7031   -1806.2636   -1806.2636    257.59611    257.59611    135221.26    135221.26   -292.44945   -292.44945 
   10000   -1741.3284   -1741.3284   -1807.3926   -1807.3926    255.67537    255.67537    134755.49    134755.49    154.31769    154.31769 
Loop time of 8.33137 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.370 ns/day, 2.314 hours/ns, 120.028 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    | 7.981      | 7.981      | 7.981      |   0.0 | 95.79
Neigh   | 0.015375   | 0.015375   | 0.015375   |   0.0 |  0.18
Comm    | 0.059012   | 0.059012   | 0.059012   |   0.0 |  0.71
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26584    | 0.26584    | 0.26584    |   0.0 |  3.19
Other   |            | 0.01014    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2951 ave 2951 max 2951 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58282 ave 58282 max 58282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58282
Ave neighs/atom = 29.141
Neighbor list builds = 7
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 = 254.035518960987, Press = 1.25463843381357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1741.3284   -1741.3284   -1807.3926   -1807.3926    255.67537    255.67537    134755.49    134755.49    154.31769    154.31769 
   11000   -1741.3523   -1741.3523   -1807.6932   -1807.6932    256.74613    256.74613    135001.42    135001.42   -112.47221   -112.47221 
Loop time of 7.71811 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.194 ns/day, 2.144 hours/ns, 129.565 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    | 7.3895     | 7.3895     | 7.3895     |   0.0 | 95.74
Neigh   | 0.055256   | 0.055256   | 0.055256   |   0.0 |  0.72
Comm    | 0.058918   | 0.058918   | 0.058918   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16456    | 0.16456    | 0.16456    |   0.0 |  2.13
Other   |            | 0.04985    |            |       |  0.65

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2943 ave 2943 max 2943 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58266 ave 58266 max 58266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58266
Ave neighs/atom = 29.133
Neighbor list builds = 7
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 = 253.831741291021, Press = -0.571754848701794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1741.3523   -1741.3523   -1807.6932   -1807.6932    256.74613    256.74613    135001.42    135001.42   -112.47221   -112.47221 
   12000     -1741.23     -1741.23    -1807.041    -1807.041    254.69565    254.69565     134686.4     134686.4    212.00529    212.00529 
Loop time of 6.85439 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.605 ns/day, 1.904 hours/ns, 145.892 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.6865     | 6.6865     | 6.6865     |   0.0 | 97.55
Neigh   | 0.015123   | 0.015123   | 0.015123   |   0.0 |  0.22
Comm    | 0.018637   | 0.018637   | 0.018637   |   0.0 |  0.27
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12433    | 0.12433    | 0.12433    |   0.0 |  1.81
Other   |            | 0.009788   |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2949 ave 2949 max 2949 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58250 ave 58250 max 58250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58250
Ave neighs/atom = 29.125
Neighbor list builds = 7
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 = 253.760767196688, Press = 1.26777252537752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -1741.23     -1741.23    -1807.041    -1807.041    254.69565    254.69565     134686.4     134686.4    212.00529    212.00529 
   13000   -1743.2961   -1743.2961   -1808.2483   -1808.2483    251.37194    251.37194    135265.16    135265.16   -387.43056   -387.43056 
Loop time of 7.69162 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.233 ns/day, 2.137 hours/ns, 130.012 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3307     | 7.3307     | 7.3307     |   0.0 | 95.31
Neigh   | 0.016506   | 0.016506   | 0.016506   |   0.0 |  0.21
Comm    | 0.038931   | 0.038931   | 0.038931   |   0.0 |  0.51
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.27548    | 0.27548    | 0.27548    |   0.0 |  3.58
Other   |            | 0.02998    |            |       |  0.39

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58225 ave 58225 max 58225 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58225
Ave neighs/atom = 29.1125
Neighbor list builds = 8
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 = 253.756995843355, Press = -0.139561329603694
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1743.2961   -1743.2961   -1808.2483   -1808.2483    251.37194    251.37194    135265.16    135265.16   -387.43056   -387.43056 
   14000   -1741.7649   -1741.7649   -1807.9784   -1807.9784    256.25305    256.25305    134555.14    134555.14    340.93013    340.93013 
Loop time of 6.63298 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.026 ns/day, 1.842 hours/ns, 150.762 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.3331     | 6.3331     | 6.3331     |   0.0 | 95.48
Neigh   | 0.036551   | 0.036551   | 0.036551   |   0.0 |  0.55
Comm    | 0.049001   | 0.049001   | 0.049001   |   0.0 |  0.74
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18449    | 0.18449    | 0.18449    |   0.0 |  2.78
Other   |            | 0.02984    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2950 ave 2950 max 2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58249 ave 58249 max 58249 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58249
Ave neighs/atom = 29.1245
Neighbor list builds = 8
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 = 253.881793820833, Press = 0.0471358778094816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1741.7649   -1741.7649   -1807.9784   -1807.9784    256.25305    256.25305    134555.14    134555.14    340.93013    340.93013 
   15000   -1741.9358   -1741.9358   -1806.8762   -1806.8762    251.32615    251.32615     134983.3     134983.3   -82.748223   -82.748223 
Loop time of 7.23183 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.947 ns/day, 2.009 hours/ns, 138.277 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9515     | 6.9515     | 6.9515     |   0.0 | 96.12
Neigh   | 0.037539   | 0.037539   | 0.037539   |   0.0 |  0.52
Comm    | 0.078726   | 0.078726   | 0.078726   |   0.0 |  1.09
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.1543     | 0.1543     | 0.1543     |   0.0 |  2.13
Other   |            | 0.009763   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2950 ave 2950 max 2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58238 ave 58238 max 58238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58238
Ave neighs/atom = 29.119
Neighbor list builds = 8
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 = 253.771149094317, Press = 0.726551607112448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1741.9358   -1741.9358   -1806.8762   -1806.8762    251.32615    251.32615     134983.3     134983.3   -82.748223   -82.748223 
   16000   -1743.0599   -1743.0599   -1807.9758   -1807.9758    251.23125    251.23125    134882.83    134882.83   -7.2861193   -7.2861193 
Loop time of 7.32471 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.796 ns/day, 2.035 hours/ns, 136.524 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0951     | 7.0951     | 7.0951     |   0.0 | 96.86
Neigh   | 0.035079   | 0.035079   | 0.035079   |   0.0 |  0.48
Comm    | 0.018841   | 0.018841   | 0.018841   |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16585    | 0.16585    | 0.16585    |   0.0 |  2.26
Other   |            | 0.009838   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2950 ave 2950 max 2950 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58253 ave 58253 max 58253 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58253
Ave neighs/atom = 29.1265
Neighbor list builds = 7
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 = 253.71634616553, Press = 0.191189004854932
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1743.0599   -1743.0599   -1807.9758   -1807.9758    251.23125    251.23125    134882.83    134882.83   -7.2861193   -7.2861193 
   17000   -1744.8061   -1744.8061   -1807.5163   -1807.5163    242.69498    242.69498    134812.75    134812.75    43.391991    43.391991 
Loop time of 6.8066 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.694 ns/day, 1.891 hours/ns, 146.916 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5199     | 6.5199     | 6.5199     |   0.0 | 95.79
Neigh   | 0.015361   | 0.015361   | 0.015361   |   0.0 |  0.23
Comm    | 0.018939   | 0.018939   | 0.018939   |   0.0 |  0.28
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24265    | 0.24265    | 0.24265    |   0.0 |  3.56
Other   |            | 0.009712   |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2941 ave 2941 max 2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58240 ave 58240 max 58240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58240
Ave neighs/atom = 29.12
Neighbor list builds = 7
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 = 253.675286328593, Press = 0.503021465996236
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1744.8061   -1744.8061   -1807.5163   -1807.5163    242.69498    242.69498    134812.75    134812.75    43.391991    43.391991 
   18000   -1739.1679   -1739.1679   -1804.6721   -1804.6721    253.50817    253.50817    135074.87    135074.87   -122.74795   -122.74795 
Loop time of 6.37623 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.550 ns/day, 1.771 hours/ns, 156.832 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.1077     | 6.1077     | 6.1077     |   0.0 | 95.79
Neigh   | 0.035089   | 0.035089   | 0.035089   |   0.0 |  0.55
Comm    | 0.018723   | 0.018723   | 0.018723   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20505    | 0.20505    | 0.20505    |   0.0 |  3.22
Other   |            | 0.009619   |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2945 ave 2945 max 2945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58254 ave 58254 max 58254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58254
Ave neighs/atom = 29.127
Neighbor list builds = 7
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 = 253.677974848785, Press = -0.417674494698429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1739.1679   -1739.1679   -1804.6721   -1804.6721    253.50817    253.50817    135074.87    135074.87   -122.74795   -122.74795 
   19000   -1740.3811   -1740.3811   -1804.9003   -1804.9003    249.69596    249.69596    134698.04    134698.04    257.09066    257.09066 
Loop time of 6.12655 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.103 ns/day, 1.702 hours/ns, 163.224 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8163     | 5.8163     | 5.8163     |   0.0 | 94.94
Neigh   | 0.057653   | 0.057653   | 0.057653   |   0.0 |  0.94
Comm    | 0.058587   | 0.058587   | 0.058587   |   0.0 |  0.96
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18437    | 0.18437    | 0.18437    |   0.0 |  3.01
Other   |            | 0.009586   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58293 ave 58293 max 58293 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58293
Ave neighs/atom = 29.1465
Neighbor list builds = 8
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 = 253.621008457575, Press = 0.999460846826074
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -1740.3811   -1740.3811   -1804.9003   -1804.9003    249.69596    249.69596    134698.04    134698.04    257.09066    257.09066 
   20000   -1742.2445   -1742.2445   -1808.0974   -1808.0974    254.85774    254.85774    135200.41    135200.41   -343.94408   -343.94408 
Loop time of 6.12483 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.107 ns/day, 1.701 hours/ns, 163.270 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8948     | 5.8948     | 5.8948     |   0.0 | 96.24
Neigh   | 0.05652    | 0.05652    | 0.05652    |   0.0 |  0.92
Comm    | 0.018743   | 0.018743   | 0.018743   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14512    | 0.14512    | 0.14512    |   0.0 |  2.37
Other   |            | 0.00963    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2956 ave 2956 max 2956 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58275 ave 58275 max 58275 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58275
Ave neighs/atom = 29.1375
Neighbor list builds = 8
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 = 253.703109934795, Press = -0.197076730751119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1742.2445   -1742.2445   -1808.0974   -1808.0974    254.85774    254.85774    135200.41    135200.41   -343.94408   -343.94408 
   21000   -1741.4819   -1741.4819   -1807.5351   -1807.5351    255.63269    255.63269    134716.55    134716.55    168.79837    168.79837 
Loop time of 6.3373 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.634 ns/day, 1.760 hours/ns, 157.796 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.129      | 6.129      | 6.129      |   0.0 | 96.71
Neigh   | 0.015351   | 0.015351   | 0.015351   |   0.0 |  0.24
Comm    | 0.038441   | 0.038441   | 0.038441   |   0.0 |  0.61
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12486    | 0.12486    | 0.12486    |   0.0 |  1.97
Other   |            | 0.02966    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2957 ave 2957 max 2957 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58266 ave 58266 max 58266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58266
Ave neighs/atom = 29.133
Neighbor list builds = 7
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 = 253.616417744225, Press = 0.106013977968066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -1741.4819   -1741.4819   -1807.5351   -1807.5351    255.63269    255.63269    134716.55    134716.55    168.79837    168.79837 
   22000   -1743.2689   -1743.2689   -1809.1244   -1809.1244    254.86742    254.86742    134991.47    134991.47   -152.44396   -152.44396 
Loop time of 6.19484 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.947 ns/day, 1.721 hours/ns, 161.425 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9752     | 5.9752     | 5.9752     |   0.0 | 96.45
Neigh   | 0.015155   | 0.015155   | 0.015155   |   0.0 |  0.24
Comm    | 0.018689   | 0.018689   | 0.018689   |   0.0 |  0.30
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.17592    | 0.17592    | 0.17592    |   0.0 |  2.84
Other   |            | 0.009836   |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2952 ave 2952 max 2952 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58269 ave 58269 max 58269 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58269
Ave neighs/atom = 29.1345
Neighbor list builds = 7
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 = 253.484258310249, Press = 0.115803304299103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -1743.2689   -1743.2689   -1809.1244   -1809.1244    254.86742    254.86742    134991.47    134991.47   -152.44396   -152.44396 
   23000   -1741.8762   -1741.8762   -1807.1848   -1807.1848    252.75114    252.75114    134822.93    134822.93    75.529818    75.529818 
Loop time of 6.16444 on 1 procs for 1000 steps with 2000 atoms

Performance: 14.016 ns/day, 1.712 hours/ns, 162.221 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9455     | 5.9455     | 5.9455     |   0.0 | 96.45
Neigh   | 0.035379   | 0.035379   | 0.035379   |   0.0 |  0.57
Comm    | 0.038547   | 0.038547   | 0.038547   |   0.0 |  0.63
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.11533    | 0.11533    | 0.11533    |   0.0 |  1.87
Other   |            | 0.02967    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2948 ave 2948 max 2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58250 ave 58250 max 58250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58250
Ave neighs/atom = 29.125
Neighbor list builds = 7
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 = 253.371167153639, Press = 0.0884682918042222
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.444 | 3.444 | 3.444 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -1741.8762   -1741.8762   -1807.1848   -1807.1848    252.75114    252.75114    134822.93    134822.93    75.529818    75.529818 
   24000   -1743.1949   -1743.1949   -1808.5144   -1808.5144    252.79341    252.79341       134933       134933    -78.34579    -78.34579 
Loop time of 6.22683 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.875 ns/day, 1.730 hours/ns, 160.595 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.0183     | 6.0183     | 6.0183     |   0.0 | 96.65
Neigh   | 0.014862   | 0.014862   | 0.014862   |   0.0 |  0.24
Comm    | 0.01866    | 0.01866    | 0.01866    |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14516    | 0.14516    | 0.14516    |   0.0 |  2.33
Other   |            | 0.02986    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2948 ave 2948 max 2948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58262 ave 58262 max 58262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58262
Ave neighs/atom = 29.131
Neighbor list builds = 7
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
134885.378539864

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0