# 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 = 0.000301838 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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    -1789.387    -1789.387     -1875.47     -1875.47       333.15       333.15    132603.66    132603.66    693.39603    693.39603 
    1000   -1690.9141   -1690.9141   -1780.5332   -1780.5332    346.83512    346.83512    135669.34    135669.34    220.91207    220.91207 
Loop time of 7.67431 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.258 ns/day, 2.132 hours/ns, 130.305 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4164     | 7.4164     | 7.4164     |   0.0 | 96.64
Neigh   | 0.048717   | 0.048717   | 0.048717   |   0.0 |  0.63
Comm    | 0.038961   | 0.038961   | 0.038961   |   0.0 |  0.51
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16043    | 0.16043    | 0.16043    |   0.0 |  2.09
Other   |            | 0.009791   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2966 ave 2966 max 2966 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58426 ave 58426 max 58426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58426
Ave neighs/atom = 29.213
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 = 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   -1690.9141   -1690.9141   -1780.5332   -1780.5332    346.83512    346.83512    135669.34    135669.34    220.91207    220.91207 
    2000   -1701.2077   -1701.2077   -1787.8684   -1787.8684    335.38571    335.38571    135681.48    135681.48   -51.096745   -51.096745 
Loop time of 8.07115 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.705 ns/day, 2.242 hours/ns, 123.898 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7334     | 7.7334     | 7.7334     |   0.0 | 95.81
Neigh   | 0.042136   | 0.042136   | 0.042136   |   0.0 |  0.52
Comm    | 0.039444   | 0.039444   | 0.039444   |   0.0 |  0.49
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.23757    | 0.23757    | 0.23757    |   0.0 |  2.94
Other   |            | 0.01859    |            |       |  0.23

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58341 ave 58341 max 58341 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58341
Ave neighs/atom = 29.1705
Neighbor list builds = 10
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   -1701.2077   -1701.2077   -1787.8684   -1787.8684    335.38571    335.38571    135681.48    135681.48   -51.096745   -51.096745 
    3000   -1694.2968   -1694.2968   -1781.0372   -1781.0372    335.69435    335.69435    135995.82    135995.82   -172.48742   -172.48742 
Loop time of 7.48237 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.547 ns/day, 2.078 hours/ns, 133.648 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2584     | 7.2584     | 7.2584     |   0.0 | 97.01
Neigh   | 0.062192   | 0.062192   | 0.062192   |   0.0 |  0.83
Comm    | 0.019359   | 0.019359   | 0.019359   |   0.0 |  0.26
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.1323     | 0.1323     | 0.1323     |   0.0 |  1.77
Other   |            | 0.01005    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58369 ave 58369 max 58369 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58369
Ave neighs/atom = 29.1845
Neighbor list builds = 10
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   -1694.2968   -1694.2968   -1781.0372   -1781.0372    335.69435    335.69435    135995.82    135995.82   -172.48742   -172.48742 
    4000   -1703.2931   -1703.2931   -1784.6824   -1784.6824    314.98515    314.98515    135770.44    135770.44   -108.08739   -108.08739 
Loop time of 8.5726 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.079 ns/day, 2.381 hours/ns, 116.651 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    | 8.1909     | 8.1909     | 8.1909     |   0.0 | 95.55
Neigh   | 0.039934   | 0.039934   | 0.039934   |   0.0 |  0.47
Comm    | 0.039511   | 0.039511   | 0.039511   |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29229    | 0.29229    | 0.29229    |   0.0 |  3.41
Other   |            | 0.009906   |            |       |  0.12

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:    58316 ave 58316 max 58316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58316
Ave neighs/atom = 29.158
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 = 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   -1703.2931   -1703.2931   -1784.6824   -1784.6824    314.98515    314.98515    135770.44    135770.44   -108.08739   -108.08739 
    5000   -1697.5278   -1697.5278    -1781.189    -1781.189    323.77753    323.77753    135737.76    135737.76    51.873149    51.873149 
Loop time of 7.8577 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.996 ns/day, 2.183 hours/ns, 127.264 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    | 7.4495     | 7.4495     | 7.4495     |   0.0 | 94.81
Neigh   | 0.098249   | 0.098249   | 0.098249   |   0.0 |  1.25
Comm    | 0.019214   | 0.019214   | 0.019214   |   0.0 |  0.24
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.28092    | 0.28092    | 0.28092    |   0.0 |  3.58
Other   |            | 0.009737   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58392 ave 58392 max 58392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58392
Ave neighs/atom = 29.196
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 = 328.213200072841, Press = 170.921481019024
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   -1697.5278   -1697.5278    -1781.189    -1781.189    323.77753    323.77753    135737.76    135737.76    51.873149    51.873149 
    6000   -1699.6248   -1699.6248   -1784.5763   -1784.5763    328.77071    328.77071    135478.61    135478.61    230.69184    230.69184 
Loop time of 7.93889 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.883 ns/day, 2.205 hours/ns, 125.962 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5245     | 7.5245     | 7.5245     |   0.0 | 94.78
Neigh   | 0.040184   | 0.040184   | 0.040184   |   0.0 |  0.51
Comm    | 0.05933    | 0.05933    | 0.05933    |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.28509    | 0.28509    | 0.28509    |   0.0 |  3.59
Other   |            | 0.02979    |            |       |  0.38

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2961 ave 2961 max 2961 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58385 ave 58385 max 58385 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58385
Ave neighs/atom = 29.1925
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 = 333.976598497796, Press = 12.2945278141306
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   -1699.6248   -1699.6248   -1784.5763   -1784.5763    328.77071    328.77071    135478.61    135478.61    230.69184    230.69184 
    7000   -1704.0109   -1704.0109   -1787.3862   -1787.3862    322.67099    322.67099    135216.14    135216.14     396.0425     396.0425 
Loop time of 7.70595 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.212 ns/day, 2.141 hours/ns, 129.770 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3927     | 7.3927     | 7.3927     |   0.0 | 95.93
Neigh   | 0.020017   | 0.020017   | 0.020017   |   0.0 |  0.26
Comm    | 0.099286   | 0.099286   | 0.099286   |   0.0 |  1.29
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.18418    | 0.18418    | 0.18418    |   0.0 |  2.39
Other   |            | 0.009757   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2953 ave 2953 max 2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58348 ave 58348 max 58348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58348
Ave neighs/atom = 29.174
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 = 332.719217721198, Press = 3.21440957053694
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   -1704.0109   -1704.0109   -1787.3862   -1787.3862    322.67099    322.67099    135216.14    135216.14     396.0425     396.0425 
    8000   -1700.6286   -1700.6286   -1786.4849   -1786.4849    332.27288    332.27288    135452.57    135452.57     197.9069     197.9069 
Loop time of 7.53554 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.466 ns/day, 2.093 hours/ns, 132.704 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2699     | 7.2699     | 7.2699     |   0.0 | 96.48
Neigh   | 0.021459   | 0.021459   | 0.021459   |   0.0 |  0.28
Comm    | 0.01933    | 0.01933    | 0.01933    |   0.0 |  0.26
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.19494    | 0.19494    | 0.19494    |   0.0 |  2.59
Other   |            | 0.02984    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58353 ave 58353 max 58353 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58353
Ave neighs/atom = 29.1765
Neighbor list builds = 10
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 = 332.97542322702, Press = -4.68509373114444
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   -1700.6286   -1700.6286   -1786.4849   -1786.4849    332.27288    332.27288    135452.57    135452.57     197.9069     197.9069 
    9000   -1701.2428   -1701.2428   -1786.9413   -1786.9413    331.66175    331.66175    135694.14    135694.14   -52.306958   -52.306958 
Loop time of 7.96865 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.842 ns/day, 2.214 hours/ns, 125.492 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6532     | 7.6532     | 7.6532     |   0.0 | 96.04
Neigh   | 0.041804   | 0.041804   | 0.041804   |   0.0 |  0.52
Comm    | 0.05929    | 0.05929    | 0.05929    |   0.0 |  0.74
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.20452    | 0.20452    | 0.20452    |   0.0 |  2.57
Other   |            | 0.009828   |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2960 ave 2960 max 2960 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58331 ave 58331 max 58331 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58331
Ave neighs/atom = 29.1655
Neighbor list builds = 10
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 = 333.357606573234, Press = -0.903288136473229
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   -1701.2428   -1701.2428   -1786.9413   -1786.9413    331.66175    331.66175    135694.14    135694.14   -52.306958   -52.306958 
   10000   -1699.4312   -1699.4312   -1782.7232   -1782.7232    322.34872    322.34872    135899.63    135899.63   -159.71568   -159.71568 
Loop time of 7.63036 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.323 ns/day, 2.120 hours/ns, 131.055 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    | 7.2356     | 7.2356     | 7.2356     |   0.0 | 94.83
Neigh   | 0.14227    | 0.14227    | 0.14227    |   0.0 |  1.86
Comm    | 0.059252   | 0.059252   | 0.059252   |   0.0 |  0.78
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18351    | 0.18351    | 0.18351    |   0.0 |  2.41
Other   |            | 0.009701   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58387 ave 58387 max 58387 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58387
Ave neighs/atom = 29.1935
Neighbor list builds = 10
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 = 332.648030627591, Press = 0.768812312604163
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   -1699.4312   -1699.4312   -1782.7232   -1782.7232    322.34872    322.34872    135899.63    135899.63   -159.71568   -159.71568 
   11000   -1700.8363   -1700.8363   -1785.0962   -1785.0962    326.09445    326.09445     135873.5     135873.5   -190.32912   -190.32912 
Loop time of 8.30508 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.403 ns/day, 2.307 hours/ns, 120.408 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    | 8.0115     | 8.0115     | 8.0115     |   0.0 | 96.46
Neigh   | 0.039873   | 0.039873   | 0.039873   |   0.0 |  0.48
Comm    | 0.019153   | 0.019153   | 0.019153   |   0.0 |  0.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20464    | 0.20464    | 0.20464    |   0.0 |  2.46
Other   |            | 0.02991    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2976 ave 2976 max 2976 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58379 ave 58379 max 58379 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58379
Ave neighs/atom = 29.1895
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 = 332.828605421019, Press = 1.71434696914338
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   -1700.8363   -1700.8363   -1785.0962   -1785.0962    326.09445    326.09445     135873.5     135873.5   -190.32912   -190.32912 
   12000   -1700.9303   -1700.9303   -1787.1051   -1787.1051    333.50554    333.50554     135517.6     135517.6     104.6494     104.6494 
Loop time of 7.40772 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.664 ns/day, 2.058 hours/ns, 134.994 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1664     | 7.1664     | 7.1664     |   0.0 | 96.74
Neigh   | 0.058755   | 0.058755   | 0.058755   |   0.0 |  0.79
Comm    | 0.029142   | 0.029142   | 0.029142   |   0.0 |  0.39
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12364    | 0.12364    | 0.12364    |   0.0 |  1.67
Other   |            | 0.02978    |            |       |  0.40

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2959 ave 2959 max 2959 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58366 ave 58366 max 58366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58366
Ave neighs/atom = 29.183
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 = 332.979190464203, Press = 3.2464636782225
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   -1700.9303   -1700.9303   -1787.1051   -1787.1051    333.50554    333.50554     135517.6     135517.6     104.6494     104.6494 
   13000   -1699.8212   -1699.8212    -1785.445    -1785.445    331.37285    331.37285    134983.51    134983.51    687.79307    687.79307 
Loop time of 7.77639 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.111 ns/day, 2.160 hours/ns, 128.594 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.468      | 7.468      | 7.468      |   0.0 | 96.03
Neigh   | 0.042578   | 0.042578   | 0.042578   |   0.0 |  0.55
Comm    | 0.059484   | 0.059484   | 0.059484   |   0.0 |  0.76
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19651    | 0.19651    | 0.19651    |   0.0 |  2.53
Other   |            | 0.009743   |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2975 ave 2975 max 2975 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58393 ave 58393 max 58393 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58393
Ave neighs/atom = 29.1965
Neighbor list builds = 11
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 = 333.106370546371, Press = 0.676218990250549
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   -1699.8212   -1699.8212    -1785.445    -1785.445    331.37285    331.37285    134983.51    134983.51    687.79307    687.79307 
   14000   -1699.9284   -1699.9284   -1783.6618   -1783.6618    324.05708    324.05708    135454.93    135454.93    279.97387    279.97387 
Loop time of 7.1884 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.019 ns/day, 1.997 hours/ns, 139.113 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8246     | 6.8246     | 6.8246     |   0.0 | 94.94
Neigh   | 0.038439   | 0.038439   | 0.038439   |   0.0 |  0.53
Comm    | 0.040616   | 0.040616   | 0.040616   |   0.0 |  0.57
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23487    | 0.23487    | 0.23487    |   0.0 |  3.27
Other   |            | 0.04984    |            |       |  0.69

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:    58319 ave 58319 max 58319 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58319
Ave neighs/atom = 29.1595
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 = 333.134203370329, Press = -0.536443265787812
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   -1699.9284   -1699.9284   -1783.6618   -1783.6618    324.05708    324.05708    135454.93    135454.93    279.97387    279.97387 
   15000    -1695.342    -1695.342   -1783.9669   -1783.9669    342.98756    342.98756     135838.2     135838.2   -94.902105   -94.902105 
Loop time of 6.88446 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.550 ns/day, 1.912 hours/ns, 145.255 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5619     | 6.5619     | 6.5619     |   0.0 | 95.32
Neigh   | 0.05925    | 0.05925    | 0.05925    |   0.0 |  0.86
Comm    | 0.049025   | 0.049025   | 0.049025   |   0.0 |  0.71
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18453    | 0.18453    | 0.18453    |   0.0 |  2.68
Other   |            | 0.02969    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2953 ave 2953 max 2953 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58336 ave 58336 max 58336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58336
Ave neighs/atom = 29.168
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 = 333.373048155352, Press = -0.317621133544674
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    -1695.342    -1695.342   -1783.9669   -1783.9669    342.98756    342.98756     135838.2     135838.2   -94.902105   -94.902105 
   16000   -1698.1325   -1698.1325   -1784.8372   -1784.8372    335.55604    335.55604    136030.71    136030.71   -310.08123   -310.08123 
Loop time of 7.15261 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.079 ns/day, 1.987 hours/ns, 139.809 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8978     | 6.8978     | 6.8978     |   0.0 | 96.44
Neigh   | 0.041067   | 0.041067   | 0.041067   |   0.0 |  0.57
Comm    | 0.03902    | 0.03902    | 0.03902    |   0.0 |  0.55
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16504    | 0.16504    | 0.16504    |   0.0 |  2.31
Other   |            | 0.009683   |            |       |  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:    58330 ave 58330 max 58330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58330
Ave neighs/atom = 29.165
Neighbor list builds = 10
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 = 333.347300007177, Press = 0.352957671958346
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   -1698.1325   -1698.1325   -1784.8372   -1784.8372    335.55604    335.55604    136030.71    136030.71   -310.08123   -310.08123 
   17000   -1701.1689   -1701.1689   -1785.3914   -1785.3914    325.94969    325.94969     135927.7     135927.7   -248.78592   -248.78592 
Loop time of 6.80507 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.696 ns/day, 1.890 hours/ns, 146.949 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.5401     | 6.5401     | 6.5401     |   0.0 | 96.11
Neigh   | 0.040524   | 0.040524   | 0.040524   |   0.0 |  0.60
Comm    | 0.048733   | 0.048733   | 0.048733   |   0.0 |  0.72
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16392    | 0.16392    | 0.16392    |   0.0 |  2.41
Other   |            | 0.0118     |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2947 ave 2947 max 2947 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58332 ave 58332 max 58332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58332
Ave neighs/atom = 29.166
Neighbor list builds = 10
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 = 333.313558351828, Press = 1.39239061353898
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   -1701.1689   -1701.1689   -1785.3914   -1785.3914    325.94969    325.94969     135927.7     135927.7   -248.78592   -248.78592 
   18000    -1698.548    -1698.548   -1786.8392   -1786.8392    341.69616    341.69616    135593.77    135593.77    74.998851    74.998851 
Loop time of 7.11359 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.146 ns/day, 1.976 hours/ns, 140.576 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.7996     | 6.7996     | 6.7996     |   0.0 | 95.59
Neigh   | 0.039124   | 0.039124   | 0.039124   |   0.0 |  0.55
Comm    | 0.018871   | 0.018871   | 0.018871   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.24631    | 0.24631    | 0.24631    |   0.0 |  3.46
Other   |            | 0.009701   |            |       |  0.14

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:    58316 ave 58316 max 58316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58316
Ave neighs/atom = 29.158
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 = 333.294760135467, Press = 1.28838156883282
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    -1698.548    -1698.548   -1786.8392   -1786.8392    341.69616    341.69616    135593.77    135593.77    74.998851    74.998851 
   19000   -1701.6422   -1701.6422   -1788.3444   -1788.3444    335.54643    335.54643    135449.42    135449.42    166.53111    166.53111 
Loop time of 6.64432 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.004 ns/day, 1.846 hours/ns, 150.505 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.4113     | 6.4113     | 6.4113     |   0.0 | 96.49
Neigh   | 0.039928   | 0.039928   | 0.039928   |   0.0 |  0.60
Comm    | 0.018996   | 0.018996   | 0.018996   |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1444     | 0.1444     | 0.1444     |   0.0 |  2.17
Other   |            | 0.02966    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2955 ave 2955 max 2955 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    58356 ave 58356 max 58356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58356
Ave neighs/atom = 29.178
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 = 333.249154190133, Press = 0.828866834984228
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   -1701.6422   -1701.6422   -1788.3444   -1788.3444    335.54643    335.54643    135449.42    135449.42    166.53111    166.53111 
   20000   -1697.2785   -1697.2785   -1784.3925   -1784.3925    337.14008    337.14008    135684.82    135684.82    23.286294    23.286294 
Loop time of 6.46452 on 1 procs for 1000 steps with 2000 atoms

Performance: 13.365 ns/day, 1.796 hours/ns, 154.691 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    | 6.2508     | 6.2508     | 6.2508     |   0.0 | 96.69
Neigh   | 0.039545   | 0.039545   | 0.039545   |   0.0 |  0.61
Comm    | 0.019104   | 0.019104   | 0.019104   |   0.0 |  0.30
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.14524    | 0.14524    | 0.14524    |   0.0 |  2.25
Other   |            | 0.00983    |            |       |  0.15

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:    58337 ave 58337 max 58337 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 58337
Ave neighs/atom = 29.1685
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"
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
135696.816494593

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0