# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5199998259544394*${_u_distance}
variable latticeconst_converted equal 3.5199998259544394*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999982595444
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000478983 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.201530518    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*${_u_distance})
variable      V0_metal equal 43614.201530518/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.201530518*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.201530518 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.202    43614.202     3204.831     3204.831 
    1000     -17527.9     -17527.9   -17659.499   -17659.499    254.58816    254.58816     44176.84     44176.84    -1947.126    -1947.126 
Loop time of 22.0262 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.923 ns/day, 6.118 hours/ns, 45.400 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.337     | 21.337     | 21.337     |   0.0 | 96.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13926    | 0.13926    | 0.13926    |   0.0 |  0.63
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46994    | 0.46994    | 0.46994    |   0.0 |  2.13
Other   |            | 0.07974    |            |       |  0.36

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -17527.9     -17527.9   -17659.499   -17659.499    254.58816    254.58816     44176.84     44176.84    -1947.126    -1947.126 
    2000   -17538.651   -17538.651   -17671.107   -17671.107    256.24494    256.24494    44102.472    44102.472    -353.6229    -353.6229 
Loop time of 26.0127 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.321 ns/day, 7.226 hours/ns, 38.443 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.377     | 25.377     | 25.377     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059777   | 0.059777   | 0.059777   |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.49289    | 0.49289    | 0.49289    |   0.0 |  1.89
Other   |            | 0.0825     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533434 ave 533434 max 533434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533434
Ave neighs/atom = 133.358
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.651   -17538.651   -17671.107   -17671.107    256.24494    256.24494    44102.472    44102.472    -353.6229    -353.6229 
    3000     -17532.8     -17532.8   -17667.085   -17667.085    259.78439    259.78439    44078.297    44078.297    1168.7072    1168.7072 
Loop time of 26.2674 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.289 ns/day, 7.296 hours/ns, 38.070 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.499     | 25.499     | 25.499     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17972    | 0.17972    | 0.17972    |   0.0 |  0.68
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.56885    | 0.56885    | 0.56885    |   0.0 |  2.17
Other   |            | 0.01979    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534446 ave 534446 max 534446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534446
Ave neighs/atom = 133.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -17532.8     -17532.8   -17667.085   -17667.085    259.78439    259.78439    44078.297    44078.297    1168.7072    1168.7072 
    4000   -17536.378   -17536.378   -17664.896   -17664.896    248.62601    248.62601    44118.281    44118.281   -303.38528   -303.38528 
Loop time of 25.2321 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.424 ns/day, 7.009 hours/ns, 39.632 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.555     | 24.555     | 24.555     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11893    | 0.11893    | 0.11893    |   0.0 |  0.47
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.4976     | 0.4976     | 0.4976     |   0.0 |  1.97
Other   |            | 0.06042    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534342 ave 534342 max 534342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534342
Ave neighs/atom = 133.585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17536.378   -17536.378   -17664.896   -17664.896    248.62601    248.62601    44118.281    44118.281   -303.38528   -303.38528 
    5000    -17536.62    -17536.62   -17669.313   -17669.313    256.70276    256.70276    44085.222    44085.222    530.87452    530.87452 
Loop time of 24.9395 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.464 ns/day, 6.928 hours/ns, 40.097 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.306     | 24.306     | 24.306     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11194    | 0.11194    | 0.11194    |   0.0 |  0.45
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48145    | 0.48145    | 0.48145    |   0.0 |  1.93
Other   |            | 0.03968    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534008 ave 534008 max 534008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534008
Ave neighs/atom = 133.502
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 254.551646211342, Press = -12.1489852053659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -17536.62    -17536.62   -17669.313   -17669.313    256.70276    256.70276    44085.222    44085.222    530.87452    530.87452 
    6000   -17533.365   -17533.365   -17667.445   -17667.445    259.38604    259.38604    44138.647    44138.647   -1309.2388   -1309.2388 
Loop time of 24.2196 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.567 ns/day, 6.728 hours/ns, 41.289 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.761     | 23.761     | 23.761     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096646   | 0.096646   | 0.096646   |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32228    | 0.32228    | 0.32228    |   0.0 |  1.33
Other   |            | 0.03976    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534248 ave 534248 max 534248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534248
Ave neighs/atom = 133.562
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.675891275562, Press = -10.5898729078385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17533.365   -17533.365   -17667.445   -17667.445    259.38604    259.38604    44138.647    44138.647   -1309.2388   -1309.2388 
    7000   -17538.108   -17538.108     -17667.4     -17667.4    250.12415    250.12415    44058.984    44058.984    1802.1671    1802.1671 
Loop time of 22.7305 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.801 ns/day, 6.314 hours/ns, 43.994 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.2       | 22.2       | 22.2       |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07179    | 0.07179    | 0.07179    |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41829    | 0.41829    | 0.41829    |   0.0 |  1.84
Other   |            | 0.0399     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534006 ave 534006 max 534006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534006
Ave neighs/atom = 133.501
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.086512655084, Press = -15.1534439363035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17538.108   -17538.108     -17667.4     -17667.4    250.12415    250.12415    44058.984    44058.984    1802.1671    1802.1671 
    8000   -17534.343   -17534.343   -17666.241   -17666.241    255.16565    255.16565    44161.612    44161.612    -2139.718    -2139.718 
Loop time of 22.6884 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.808 ns/day, 6.302 hours/ns, 44.075 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    | 22.065     | 22.065     | 22.065     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17959    | 0.17959    | 0.17959    |   0.0 |  0.79
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.4031     | 0.4031     | 0.4031     |   0.0 |  1.78
Other   |            | 0.04028    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534448 ave 534448 max 534448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534448
Ave neighs/atom = 133.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.955944123417, Press = 12.4622561954801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17534.343   -17534.343   -17666.241   -17666.241    255.16565    255.16565    44161.612    44161.612    -2139.718    -2139.718 
    9000   -17536.226   -17536.226   -17665.548   -17665.548    250.18271    250.18271    44089.551    44089.551    751.51162    751.51162 
Loop time of 23.511 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.675 ns/day, 6.531 hours/ns, 42.533 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    | 23         | 23         | 23         |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058807   | 0.058807   | 0.058807   |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4127     | 0.4127     | 0.4127     |   0.0 |  1.76
Other   |            | 0.03976    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534006 ave 534006 max 534006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534006
Ave neighs/atom = 133.501
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.377907859322, Press = -11.5404312485782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17536.226   -17536.226   -17665.548   -17665.548    250.18271    250.18271    44089.551    44089.551    751.51162    751.51162 
   10000    -17532.14    -17532.14   -17663.422   -17663.422    253.97569    253.97569    44115.467    44115.467    87.358069    87.358069 
Loop time of 25.3962 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.402 ns/day, 7.054 hours/ns, 39.376 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.885     | 24.885     | 24.885     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14085    | 0.14085    | 0.14085    |   0.0 |  0.55
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.34918    | 0.34918    | 0.34918    |   0.0 |  1.37
Other   |            | 0.02158    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534120 ave 534120 max 534120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534120
Ave neighs/atom = 133.53
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.329102442764, Press = 4.18746662949046
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17532.14    -17532.14   -17663.422   -17663.422    253.97569    253.97569    44115.467    44115.467    87.358069    87.358069 
   11000   -17537.336   -17537.336   -17664.895   -17664.895      246.773      246.773    44104.102    44104.102    243.48468    243.48468 
Loop time of 24.7617 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.878 hours/ns, 40.385 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.308     | 24.308     | 24.308     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078785   | 0.078785   | 0.078785   |   0.0 |  0.32
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.33488    | 0.33488    | 0.33488    |   0.0 |  1.35
Other   |            | 0.03976    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534014 ave 534014 max 534014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534014
Ave neighs/atom = 133.504
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.496543413697, Press = -4.63207408523808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17537.336   -17537.336   -17664.895   -17664.895      246.773      246.773    44104.102    44104.102    243.48468    243.48468 
   12000   -17533.355   -17533.355   -17664.831   -17664.831    254.34809    254.34809      44110.6      44110.6    108.01203    108.01203 
Loop time of 22.8378 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.783 ns/day, 6.344 hours/ns, 43.787 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    | 22.1       | 22.1       | 22.1       |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13888    | 0.13888    | 0.13888    |   0.0 |  0.61
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53858    | 0.53858    | 0.53858    |   0.0 |  2.36
Other   |            | 0.0599     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534208 ave 534208 max 534208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534208
Ave neighs/atom = 133.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.476812082344, Press = 2.07495219307153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17533.355   -17533.355   -17664.831   -17664.831    254.34809    254.34809      44110.6      44110.6    108.01203    108.01203 
   13000   -17538.784   -17538.784   -17667.377   -17667.377    248.77012    248.77012    44096.441    44096.441    274.13179    274.13179 
Loop time of 23.3631 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.803 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.859     | 22.859     | 22.859     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13877    | 0.13877    | 0.13877    |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32543    | 0.32543    | 0.32543    |   0.0 |  1.39
Other   |            | 0.03968    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534192 ave 534192 max 534192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534192
Ave neighs/atom = 133.548
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.208391029037, Press = -7.08172534405497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17538.784   -17538.784   -17667.377   -17667.377    248.77012    248.77012    44096.441    44096.441    274.13179    274.13179 
   14000   -17534.955   -17534.955   -17666.373   -17666.373    254.23616    254.23616    44115.509    44115.509   -290.08159   -290.08159 
Loop time of 22.1552 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.900 ns/day, 6.154 hours/ns, 45.136 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.614     | 21.614     | 21.614     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.119      | 0.119      | 0.119      |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40216    | 0.40216    | 0.40216    |   0.0 |  1.82
Other   |            | 0.01974    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534088 ave 534088 max 534088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534088
Ave neighs/atom = 133.522
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.204932944154, Press = 6.54385550935743
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17534.955   -17534.955   -17666.373   -17666.373    254.23616    254.23616    44115.509    44115.509   -290.08159   -290.08159 
   15000   -17535.263   -17535.263   -17665.495   -17665.495    251.94325    251.94325    44105.742    44105.742    164.51091    164.51091 
Loop time of 23.5257 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.673 ns/day, 6.535 hours/ns, 42.507 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    | 22.883     | 22.883     | 22.883     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079084   | 0.079084   | 0.079084   |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.46368    | 0.46368    | 0.46368    |   0.0 |  1.97
Other   |            | 0.1001     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534184 ave 534184 max 534184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534184
Ave neighs/atom = 133.546
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.143526047748, Press = -5.46334440542691
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17535.263   -17535.263   -17665.495   -17665.495    251.94325    251.94325    44105.742    44105.742    164.51091    164.51091 
   16000   -17534.404   -17534.404    -17667.83    -17667.83    258.12182    258.12182    44110.051    44110.051   -230.58444   -230.58444 
Loop time of 22.2616 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.881 ns/day, 6.184 hours/ns, 44.920 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.751     | 21.751     | 21.751     |   0.0 | 97.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07874    | 0.07874    | 0.07874    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3919     | 0.3919     | 0.3919     |   0.0 |  1.76
Other   |            | 0.03984    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534202 ave 534202 max 534202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534202
Ave neighs/atom = 133.55
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.194547037736, Press = 0.641793775167814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17534.404   -17534.404    -17667.83    -17667.83    258.12182    258.12182    44110.051    44110.051   -230.58444   -230.58444 
   17000   -17534.633   -17534.633   -17665.675   -17665.675    253.51092    253.51092    44123.732    44123.732   -589.81552   -589.81552 
Loop time of 22.5436 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.833 ns/day, 6.262 hours/ns, 44.359 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    | 21.922     | 21.922     | 21.922     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078884   | 0.078884   | 0.078884   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.48253    | 0.48253    | 0.48253    |   0.0 |  2.14
Other   |            | 0.05993    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534266 ave 534266 max 534266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534266
Ave neighs/atom = 133.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.212674132231, Press = -0.750843431066958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17534.633   -17534.633   -17665.675   -17665.675    253.51092    253.51092    44123.732    44123.732   -589.81552   -589.81552 
   18000   -17534.923   -17534.923   -17665.953   -17665.953    253.48548    253.48548    44083.557    44083.557    992.73366    992.73366 
Loop time of 23.1304 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.735 ns/day, 6.425 hours/ns, 43.233 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    | 22.549     | 22.549     | 22.549     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058789   | 0.058789   | 0.058789   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48321    | 0.48321    | 0.48321    |   0.0 |  2.09
Other   |            | 0.03977    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534096 ave 534096 max 534096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534096
Ave neighs/atom = 133.524
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.349094669363, Press = -0.684593790360975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17534.923   -17534.923   -17665.953   -17665.953    253.48548    253.48548    44083.557    44083.557    992.73366    992.73366 
   19000   -17533.441   -17533.441   -17662.321   -17662.321    249.32705    249.32705    44131.018    44131.018   -513.09032   -513.09032 
Loop time of 21.4178 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.034 ns/day, 5.949 hours/ns, 46.690 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.946     | 20.946     | 20.946     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1286     | 0.1286     | 0.1286     |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30314    | 0.30314    | 0.30314    |   0.0 |  1.42
Other   |            | 0.03979    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534220 ave 534220 max 534220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534220
Ave neighs/atom = 133.555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44108.1197683026

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0