# 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 3.52422046661377*${_u_distance}
variable latticeconst_converted equal 3.52422046661377*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422046661377
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473022 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_AcklandTichyVitek_1987_Ni__MO_977363131043_005
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 43771.2759820641    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*${_u_distance})
variable      V0_metal equal 43771.2759820641/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.2759820641*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.2759820641 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 = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17705.134   -17705.134    -17835.99    -17835.99       253.15       253.15    43771.276    43771.276    3193.0216    3193.0216 
    1000   -17563.549   -17563.549   -17707.567   -17707.567    278.61341    278.61341    44261.681    44261.681     131.3467     131.3467 
Loop time of 15.0386 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.745 ns/day, 4.177 hours/ns, 66.496 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.714     | 14.714     | 14.714     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057984   | 0.057984   | 0.057984   |   0.0 |  0.39
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.22743    | 0.22743    | 0.22743    |   0.0 |  1.51
Other   |            | 0.03956    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17563.549   -17563.549   -17707.567   -17707.567    278.61341    278.61341    44261.681    44261.681     131.3467     131.3467 
    2000    -17573.82    -17573.82    -17703.81    -17703.81    251.47562    251.47562    44306.916    44306.916   -1827.4345   -1827.4345 
Loop time of 15.9393 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.421 ns/day, 4.428 hours/ns, 62.738 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.342     | 15.342     | 15.342     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1995     | 0.1995     | 0.1995     |   0.0 |  1.25
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.33799    | 0.33799    | 0.33799    |   0.0 |  2.12
Other   |            | 0.06015    |            |       |  0.38

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:  343840 ave 343840 max 343840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343840
Ave neighs/atom = 85.96
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17573.82    -17573.82    -17703.81    -17703.81    251.47562    251.47562    44306.916    44306.916   -1827.4345   -1827.4345 
    3000   -17570.591   -17570.591   -17703.908   -17703.908    257.91232    257.91232    44270.362    44270.362   -129.54408   -129.54408 
Loop time of 16.3691 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.278 ns/day, 4.547 hours/ns, 61.091 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    | 15.865     | 15.865     | 15.865     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078641   | 0.078641   | 0.078641   |   0.0 |  0.48
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.38563    | 0.38563    | 0.38563    |   0.0 |  2.36
Other   |            | 0.04       |            |       |  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:  343804 ave 343804 max 343804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343804
Ave neighs/atom = 85.951
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17570.591   -17570.591   -17703.908   -17703.908    257.91232    257.91232    44270.362    44270.362   -129.54408   -129.54408 
    4000   -17570.798   -17570.798   -17699.446   -17699.446    248.87898    248.87898    44241.287    44241.287    1660.0071    1660.0071 
Loop time of 15.5577 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.554 ns/day, 4.322 hours/ns, 64.277 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.143     | 15.143     | 15.143     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078276   | 0.078276   | 0.078276   |   0.0 |  0.50
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.27679    | 0.27679    | 0.27679    |   0.0 |  1.78
Other   |            | 0.05982    |            |       |  0.38

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:  343820 ave 343820 max 343820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343820
Ave neighs/atom = 85.955
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17570.798   -17570.798   -17699.446   -17699.446    248.87898    248.87898    44241.287    44241.287    1660.0071    1660.0071 
    5000   -17572.899   -17572.899   -17699.201   -17699.201    244.33967    244.33967    44246.933    44246.933    1427.5852    1427.5852 
Loop time of 15.6678 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.514 ns/day, 4.352 hours/ns, 63.825 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    | 15.021     | 15.021     | 15.021     |   0.0 | 95.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09925    | 0.09925    | 0.09925    |   0.0 |  0.63
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.48726    | 0.48726    | 0.48726    |   0.0 |  3.11
Other   |            | 0.06018    |            |       |  0.38

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:  343794 ave 343794 max 343794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343794
Ave neighs/atom = 85.9485
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 = 253.216616724137, Press = -887.638251017974
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17572.899   -17572.899   -17699.201   -17699.201    244.33967    244.33967    44246.933    44246.933    1427.5852    1427.5852 
    6000    -17569.61    -17569.61   -17701.814   -17701.814    255.75716    255.75716    44281.665    44281.665   -296.82174   -296.82174 
Loop time of 15.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.513 ns/day, 4.354 hours/ns, 63.804 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    | 15.12      | 15.12      | 15.12      |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14112    | 0.14112    | 0.14112    |   0.0 |  0.90
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33171    | 0.33171    | 0.33171    |   0.0 |  2.12
Other   |            | 0.07986    |            |       |  0.51

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:  343808 ave 343808 max 343808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343808
Ave neighs/atom = 85.952
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 = 252.652536940736, Press = -71.7835475117087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17569.61    -17569.61   -17701.814   -17701.814    255.75716    255.75716    44281.665    44281.665   -296.82174   -296.82174 
    7000   -17574.065   -17574.065   -17703.543   -17703.543    250.48458    250.48458    44290.698    44290.698    -989.9602    -989.9602 
Loop time of 15.9629 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.413 ns/day, 4.434 hours/ns, 62.645 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    | 15.522     | 15.522     | 15.522     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078666   | 0.078666   | 0.078666   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.30259    | 0.30259    | 0.30259    |   0.0 |  1.90
Other   |            | 0.0598     |            |       |  0.37

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:  343824 ave 343824 max 343824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343824
Ave neighs/atom = 85.956
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 = 253.026641910616, Press = -19.4496331155427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17574.065   -17574.065   -17703.543   -17703.543    250.48458    250.48458    44290.698    44290.698    -989.9602    -989.9602 
    8000   -17570.444   -17570.444   -17702.971   -17702.971    256.38271    256.38271     44293.35     44293.35   -811.58344   -811.58344 
Loop time of 16.0658 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.378 ns/day, 4.463 hours/ns, 62.244 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    | 15.506     | 15.506     | 15.506     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11837    | 0.11837    | 0.11837    |   0.0 |  0.74
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40195    | 0.40195    | 0.40195    |   0.0 |  2.50
Other   |            | 0.03987    |            |       |  0.25

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:  343796 ave 343796 max 343796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343796
Ave neighs/atom = 85.949
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 = 252.971503839684, Press = -7.71247634118725
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17570.444   -17570.444   -17702.971   -17702.971    256.38271    256.38271     44293.35     44293.35   -811.58344   -811.58344 
    9000    -17568.64    -17568.64   -17704.656   -17704.656    263.13162    263.13162    44277.602    44277.602   -339.30068   -339.30068 
Loop time of 16.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.384 ns/day, 4.457 hours/ns, 62.317 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.445     | 15.445     | 15.445     |   0.0 | 96.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19874    | 0.19874    | 0.19874    |   0.0 |  1.24
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.3636     | 0.3636     | 0.3636     |   0.0 |  2.27
Other   |            | 0.03997    |            |       |  0.25

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:  343760 ave 343760 max 343760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343760
Ave neighs/atom = 85.94
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 = 252.966873064293, Press = -9.38692542011968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17568.64    -17568.64   -17704.656   -17704.656    263.13162    263.13162    44277.602    44277.602   -339.30068   -339.30068 
   10000   -17574.609   -17574.609   -17706.257   -17706.257    254.68033    254.68033    44285.363    44285.363   -968.10502   -968.10502 
Loop time of 16.3985 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.269 ns/day, 4.555 hours/ns, 60.981 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    | 15.778     | 15.778     | 15.778     |   0.0 | 96.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13865    | 0.13865    | 0.13865    |   0.0 |  0.85
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.44233    | 0.44233    | 0.44233    |   0.0 |  2.70
Other   |            | 0.03983    |            |       |  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:  343818 ave 343818 max 343818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343818
Ave neighs/atom = 85.9545
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 = 253.064820075569, Press = -12.0426163418495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17574.609   -17574.609   -17706.257   -17706.257    254.68033    254.68033    44285.363    44285.363   -968.10502   -968.10502 
   11000   -17571.282   -17571.282   -17700.548   -17700.548    250.07353    250.07353    44311.072    44311.072   -1528.3429   -1528.3429 
Loop time of 15.8013 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.468 ns/day, 4.389 hours/ns, 63.286 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    | 15.321     | 15.321     | 15.321     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098719   | 0.098719   | 0.098719   |   0.0 |  0.62
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36212    | 0.36212    | 0.36212    |   0.0 |  2.29
Other   |            | 0.01973    |            |       |  0.12

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:  343854 ave 343854 max 343854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343854
Ave neighs/atom = 85.9635
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 = 253.197733615546, Press = -4.84053432184319
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17571.282   -17571.282   -17700.548   -17700.548    250.07353    250.07353    44311.072    44311.072   -1528.3429   -1528.3429 
   12000    -17573.07    -17573.07   -17703.343   -17703.343    252.02141    252.02141     44247.94     44247.94     908.1459     908.1459 
Loop time of 15.3274 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.637 ns/day, 4.258 hours/ns, 65.243 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.898     | 14.898     | 14.898     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10886    | 0.10886    | 0.10886    |   0.0 |  0.71
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28125    | 0.28125    | 0.28125    |   0.0 |  1.83
Other   |            | 0.03965    |            |       |  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:  343784 ave 343784 max 343784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343784
Ave neighs/atom = 85.946
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 = 253.333416383508, Press = 3.32900885259898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17573.07    -17573.07   -17703.343   -17703.343    252.02141    252.02141     44247.94     44247.94     908.1459     908.1459 
   13000   -17568.584   -17568.584   -17701.328   -17701.328    256.80319    256.80319    44227.127    44227.127    2221.3094    2221.3094 
Loop time of 16.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.112 ns/day, 4.695 hours/ns, 59.165 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    | 16.319     | 16.319     | 16.319     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099056   | 0.099056   | 0.099056   |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44372    | 0.44372    | 0.44372    |   0.0 |  2.63
Other   |            | 0.0401     |            |       |  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:  343828 ave 343828 max 343828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343828
Ave neighs/atom = 85.957
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 = 253.504341204608, Press = -2.42660209731581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17568.584   -17568.584   -17701.328   -17701.328    256.80319    256.80319    44227.127    44227.127    2221.3094    2221.3094 
   14000   -17571.217   -17571.217   -17702.846   -17702.846    254.64523    254.64523    44267.775    44267.775    204.46075    204.46075 
Loop time of 15.8636 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.446 ns/day, 4.407 hours/ns, 63.037 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.384     | 15.384     | 15.384     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058268   | 0.058268   | 0.058268   |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32167    | 0.32167    | 0.32167    |   0.0 |  2.03
Other   |            | 0.09983    |            |       |  0.63

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:  343820 ave 343820 max 343820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343820
Ave neighs/atom = 85.955
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 = 253.551262426907, Press = -6.87657960553446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17571.217   -17571.217   -17702.846   -17702.846    254.64523    254.64523    44267.775    44267.775    204.46075    204.46075 
   15000   -17572.688   -17572.688   -17701.491   -17701.491    249.17792    249.17792    44286.895    44286.895   -551.76959   -551.76959 
Loop time of 15.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.492 ns/day, 4.370 hours/ns, 63.561 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    | 15.124     | 15.124     | 15.124     |   0.0 | 96.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078905   | 0.078905   | 0.078905   |   0.0 |  0.50
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47031    | 0.47031    | 0.47031    |   0.0 |  2.99
Other   |            | 0.05983    |            |       |  0.38

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:  343808 ave 343808 max 343808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343808
Ave neighs/atom = 85.952
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 = 253.505094161138, Press = -3.82221945812933
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17572.688   -17572.688   -17701.491   -17701.491    249.17792    249.17792    44286.895    44286.895   -551.76959   -551.76959 
   16000   -17572.984   -17572.984   -17703.904   -17703.904    253.27319    253.27319    44286.985    44286.985   -869.88001   -869.88001 
Loop time of 15.6468 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.911 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.074     | 15.074     | 15.074     |   0.0 | 96.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078245   | 0.078245   | 0.078245   |   0.0 |  0.50
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42091    | 0.42091    | 0.42091    |   0.0 |  2.69
Other   |            | 0.07392    |            |       |  0.47

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:  343808 ave 343808 max 343808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343808
Ave neighs/atom = 85.952
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 = 253.473107502497, Press = -1.26043778516103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17572.984   -17572.984   -17703.904   -17703.904    253.27319    253.27319    44286.985    44286.985   -869.88001   -869.88001 
   17000   -17568.657   -17568.657   -17704.265   -17704.265    262.34273    262.34273    44252.231    44252.231    788.30138    788.30138 
Loop time of 15.4303 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.599 ns/day, 4.286 hours/ns, 64.808 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.871     | 14.871     | 14.871     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15841    | 0.15841    | 0.15841    |   0.0 |  1.03
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.3615     | 0.3615     | 0.3615     |   0.0 |  2.34
Other   |            | 0.03967    |            |       |  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:  343798 ave 343798 max 343798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343798
Ave neighs/atom = 85.9495
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 = 253.505739796565, Press = -2.72872508835157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17568.657   -17568.657   -17704.265   -17704.265    262.34273    262.34273    44252.231    44252.231    788.30138    788.30138 
   18000   -17572.956   -17572.956   -17706.233   -17706.233     257.8335     257.8335    44237.044    44237.044    1149.5065    1149.5065 
Loop time of 15.1279 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.711 ns/day, 4.202 hours/ns, 66.103 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.627     | 14.627     | 14.627     |   0.0 | 96.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078546   | 0.078546   | 0.078546   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36203    | 0.36203    | 0.36203    |   0.0 |  2.39
Other   |            | 0.05994    |            |       |  0.40

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:  343814 ave 343814 max 343814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343814
Ave neighs/atom = 85.9535
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 = 253.410511774735, Press = -6.34822712422723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17572.956   -17572.956   -17706.233   -17706.233     257.8335     257.8335    44237.044    44237.044    1149.5065    1149.5065 
   19000   -17576.601   -17576.601    -17705.08    -17705.08    248.54989    248.54989    44292.734    44292.734   -1146.6148   -1146.6148 
Loop time of 14.7685 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.850 ns/day, 4.102 hours/ns, 67.712 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.257     | 14.257     | 14.257     |   0.0 | 96.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098645   | 0.098645   | 0.098645   |   0.0 |  0.67
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35244    | 0.35244    | 0.35244    |   0.0 |  2.39
Other   |            | 0.06006    |            |       |  0.41

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:  343830 ave 343830 max 343830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343830
Ave neighs/atom = 85.9575
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 = 253.385733292784, Press = -5.72146785468748
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17576.601   -17576.601    -17705.08    -17705.08    248.54989    248.54989    44292.734    44292.734   -1146.6148   -1146.6148 
   20000   -17570.662   -17570.662   -17700.885   -17700.885    251.92471    251.92471    44314.415    44314.415   -1631.1008   -1631.1008 
Loop time of 15.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.462 ns/day, 4.394 hours/ns, 63.215 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    | 15.309     | 15.309     | 15.309     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078343   | 0.078343   | 0.078343   |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.412      | 0.412      | 0.412      |   0.0 |  2.60
Other   |            | 0.01971    |            |       |  0.12

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:  343824 ave 343824 max 343824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343824
Ave neighs/atom = 85.956
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 = 253.289850608825, Press = -2.56781883191298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17570.662   -17570.662   -17700.885   -17700.885    251.92471    251.92471    44314.415    44314.415   -1631.1008   -1631.1008 
   21000   -17573.855   -17573.855   -17704.845   -17704.845    253.40875    253.40875    44264.406    44264.406    86.448757    86.448757 
Loop time of 14.9724 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.771 ns/day, 4.159 hours/ns, 66.789 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.432     | 14.432     | 14.432     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13882    | 0.13882    | 0.13882    |   0.0 |  0.93
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34213    | 0.34213    | 0.34213    |   0.0 |  2.29
Other   |            | 0.05993    |            |       |  0.40

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:  343788 ave 343788 max 343788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343788
Ave neighs/atom = 85.947
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 = 253.205895631677, Press = 0.755270282502089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17573.855   -17573.855   -17704.845   -17704.845    253.40875    253.40875    44264.406    44264.406    86.448757    86.448757 
   22000   -17571.564   -17571.564    -17701.67    -17701.67    251.69951    251.69951    44239.206    44239.206    1659.1181    1659.1181 
Loop time of 14.4762 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.968 ns/day, 4.021 hours/ns, 69.079 timesteps/s
44.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.959     | 13.959     | 13.959     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078127   | 0.078127   | 0.078127   |   0.0 |  0.54
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35943    | 0.35943    | 0.35943    |   0.0 |  2.48
Other   |            | 0.0796     |            |       |  0.55

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:  343766 ave 343766 max 343766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343766
Ave neighs/atom = 85.9415
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 = 253.204822774748, Press = -1.34639378326055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17571.564   -17571.564    -17701.67    -17701.67    251.69951    251.69951    44239.206    44239.206    1659.1181    1659.1181 
   23000   -17572.083   -17572.083   -17702.816   -17702.816    252.91276    252.91276    44261.267    44261.267    523.19877    523.19877 
Loop time of 13.2799 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.506 ns/day, 3.689 hours/ns, 75.302 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.911     | 12.911     | 12.911     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03822    | 0.03822    | 0.03822    |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29078    | 0.29078    | 0.29078    |   0.0 |  2.19
Other   |            | 0.03983    |            |       |  0.30

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:  343822 ave 343822 max 343822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343822
Ave neighs/atom = 85.9555
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 = 253.084245008461, Press = -2.89782903460381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17572.083   -17572.083   -17702.816   -17702.816    252.91276    252.91276    44261.267    44261.267    523.19877    523.19877 
   24000   -17573.672   -17573.672   -17702.322   -17702.322    248.88286    248.88286    44277.338    44277.338   -256.96323   -256.96323 
Loop time of 14.3007 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.042 ns/day, 3.972 hours/ns, 69.927 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.64      | 13.64      | 13.64      |   0.0 | 95.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037995   | 0.037995   | 0.037995   |   0.0 |  0.27
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.59246    | 0.59246    | 0.59246    |   0.0 |  4.14
Other   |            | 0.02984    |            |       |  0.21

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:  343790 ave 343790 max 343790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343790
Ave neighs/atom = 85.9475
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 = 253.061431956811, Press = -3.61936609365661
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17573.672   -17573.672   -17702.322   -17702.322    248.88286    248.88286    44277.338    44277.338   -256.96323   -256.96323 
   25000    -17570.47    -17570.47   -17702.325   -17702.325    255.08308    255.08308    44327.428    44327.428   -2473.1575   -2473.1575 
Loop time of 14.2874 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.047 ns/day, 3.969 hours/ns, 69.992 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.898     | 13.898     | 13.898     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078776   | 0.078776   | 0.078776   |   0.0 |  0.55
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27024    | 0.27024    | 0.27024    |   0.0 |  1.89
Other   |            | 0.04009    |            |       |  0.28

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:  343784 ave 343784 max 343784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343784
Ave neighs/atom = 85.946
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 = 253.067821208475, Press = -2.8126166380676
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17570.47    -17570.47   -17702.325   -17702.325    255.08308    255.08308    44327.428    44327.428   -2473.1575   -2473.1575 
   26000   -17572.573   -17572.573   -17701.467   -17701.467    249.35416    249.35416    44296.479    44296.479   -1042.2825   -1042.2825 
Loop time of 15.0142 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.755 ns/day, 4.171 hours/ns, 66.604 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.34      | 14.34      | 14.34      |   0.0 | 95.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088808   | 0.088808   | 0.088808   |   0.0 |  0.59
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52479    | 0.52479    | 0.52479    |   0.0 |  3.50
Other   |            | 0.0601     |            |       |  0.40

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:  343788 ave 343788 max 343788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343788
Ave neighs/atom = 85.947
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
44272.5386960983

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0