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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.051526293158533*${_u_distance}
variable latticeconst_converted equal 4.051526293158533*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05152629315853
Lattice spacing in x,y,z = 4.05153 4.05153 4.05153
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000458002 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66505.2583784393    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*1*${_u_distance})
variable      V0_metal equal 66505.2583784393/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66505.2583784393*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66505.2583784393 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 7.95414
  ghost atom cutoff = 7.95414
  binsize = 3.97707, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.95414
      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   -13307.515   -13307.515   -13448.709   -13448.709       273.15       273.15    66505.258    66505.258    2267.7142    2267.7142 
    1000   -13150.318   -13150.318   -13295.354   -13295.354     280.5811     280.5811    67857.064    67857.064   -1232.3239   -1232.3239 
Loop time of 23.2197 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.721 ns/day, 6.450 hours/ns, 43.067 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.734     | 22.734     | 22.734     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059751   | 0.059751   | 0.059751   |   0.0 |  0.26
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.34553    | 0.34553    | 0.34553    |   0.0 |  1.49
Other   |            | 0.0801     |            |       |  0.34

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   -13150.318   -13150.318   -13295.354   -13295.354     280.5811     280.5811    67857.064    67857.064   -1232.3239   -1232.3239 
    2000   -13163.736   -13163.736   -13303.932   -13303.932    271.21904    271.21904    67651.075    67651.075    615.64583    615.64583 
Loop time of 26.0234 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.229 hours/ns, 38.427 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.444     | 25.444     | 25.444     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099975   | 0.099975   | 0.099975   |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45924    | 0.45924    | 0.45924    |   0.0 |  1.76
Other   |            | 0.02042    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536502 ave 536502 max 536502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536502
Ave neighs/atom = 134.125
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   -13163.736   -13163.736   -13303.932   -13303.932    271.21904    271.21904    67651.075    67651.075    615.64583    615.64583 
    3000   -13157.871   -13157.871   -13298.711   -13298.711    272.46485    272.46485    67748.834    67748.834   -160.70631   -160.70631 
Loop time of 25.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.398 ns/day, 7.064 hours/ns, 39.325 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.912     | 24.912     | 24.912     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080339   | 0.080339   | 0.080339   |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.3766     | 0.3766     | 0.3766     |   0.0 |  1.48
Other   |            | 0.06032    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536634 ave 536634 max 536634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536634
Ave neighs/atom = 134.159
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   -13157.871   -13157.871   -13298.711   -13298.711    272.46485    272.46485    67748.834    67748.834   -160.70631   -160.70631 
    4000    -13160.21    -13160.21   -13299.199   -13299.199    268.88461    268.88461    67712.285    67712.285    247.27722    247.27722 
Loop time of 24.9669 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.461 ns/day, 6.935 hours/ns, 40.053 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.444     | 24.444     | 24.444     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11973    | 0.11973    | 0.11973    |   0.0 |  0.48
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3625     | 0.3625     | 0.3625     |   0.0 |  1.45
Other   |            | 0.04036    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536534 ave 536534 max 536534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536534
Ave neighs/atom = 134.133
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    -13160.21    -13160.21   -13299.199   -13299.199    268.88461    268.88461    67712.285    67712.285    247.27722    247.27722 
    5000   -13160.098   -13160.098       -13301       -13301    272.58395    272.58395    67701.947    67701.947     210.7072     210.7072 
Loop time of 25.3302 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.411 ns/day, 7.036 hours/ns, 39.479 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.831     | 24.831     | 24.831     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11997    | 0.11997    | 0.11997    |   0.0 |  0.47
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35894    | 0.35894    | 0.35894    |   0.0 |  1.42
Other   |            | 0.02029    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536560 ave 536560 max 536560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536560
Ave neighs/atom = 134.14
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 = 274.007815656738, Press = 63.8578244836492
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   -13160.098   -13160.098       -13301       -13301    272.58395    272.58395    67701.947    67701.947     210.7072     210.7072 
    6000   -13158.238   -13158.238   -13300.036   -13300.036    274.31835    274.31835    67786.532    67786.532   -799.40615   -799.40615 
Loop time of 25.7331 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.358 ns/day, 7.148 hours/ns, 38.860 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.19      | 25.19      | 25.19      |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080037   | 0.080037   | 0.080037   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41302    | 0.41302    | 0.41302    |   0.0 |  1.61
Other   |            | 0.0504     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536628 ave 536628 max 536628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536628
Ave neighs/atom = 134.157
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 = 272.644675211494, Press = -12.2134823070771
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   -13158.238   -13158.238   -13300.036   -13300.036    274.31835    274.31835    67786.532    67786.532   -799.40615   -799.40615 
    7000   -13161.548   -13161.548   -13302.558   -13302.558    272.79403    272.79403    67614.382    67614.382    1262.4927    1262.4927 
Loop time of 26.1732 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.301 ns/day, 7.270 hours/ns, 38.207 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.692     | 25.692     | 25.692     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079868   | 0.079868   | 0.079868   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36104    | 0.36104    | 0.36104    |   0.0 |  1.38
Other   |            | 0.0401     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536520 ave 536520 max 536520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536520
Ave neighs/atom = 134.13
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 = 273.106748081082, Press = 22.4833994536035
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   -13161.548   -13161.548   -13302.558   -13302.558    272.79403    272.79403    67614.382    67614.382    1262.4927    1262.4927 
    8000   -13158.615   -13158.615   -13299.823   -13299.823    273.17623    273.17623    67791.762    67791.762   -856.62189   -856.62189 
Loop time of 25.0042 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.455 ns/day, 6.946 hours/ns, 39.993 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.592     | 24.592     | 24.592     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089718   | 0.089718   | 0.089718   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27162    | 0.27162    | 0.27162    |   0.0 |  1.09
Other   |            | 0.05134    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  536684 ave 536684 max 536684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536684
Ave neighs/atom = 134.171
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 = 272.994315330556, Press = -6.38024236721243
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   -13158.615   -13158.615   -13299.823   -13299.823    273.17623    273.17623    67791.762    67791.762   -856.62189   -856.62189 
    9000   -13162.572   -13162.572   -13304.902   -13304.902    275.34843    275.34843    67666.351    67666.351    298.40913    298.40913 
Loop time of 25.0852 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.444 ns/day, 6.968 hours/ns, 39.864 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.392     | 24.392     | 24.392     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16032    | 0.16032    | 0.16032    |   0.0 |  0.64
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4921     | 0.4921     | 0.4921     |   0.0 |  1.96
Other   |            | 0.04039    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536500 ave 536500 max 536500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536500
Ave neighs/atom = 134.125
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 = 272.855242499038, Press = 3.46055649518449
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   -13162.572   -13162.572   -13304.902   -13304.902    275.34843    275.34843    67666.351    67666.351    298.40913    298.40913 
   10000   -13161.313   -13161.313   -13302.819   -13302.819    273.75267    273.75267    67728.444    67728.444   -318.87981   -318.87981 
Loop time of 24.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.640 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.073     | 24.073     | 24.073     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10022    | 0.10022    | 0.10022    |   0.0 |  0.41
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.41227    | 0.41227    | 0.41227    |   0.0 |  1.68
Other   |            | 0.02013    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536432 ave 536432 max 536432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536432
Ave neighs/atom = 134.108
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 = 272.682877207161, Press = -0.104788425172842
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   -13161.313   -13161.313   -13302.819   -13302.819    273.75267    273.75267    67728.444    67728.444   -318.87981   -318.87981 
   11000    -13157.71    -13157.71   -13302.531   -13302.531    280.16525    280.16525    67712.155    67712.155   -6.7241941   -6.7241941 
Loop time of 24.6096 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.836 hours/ns, 40.635 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.996     | 23.996     | 23.996     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18045    | 0.18045    | 0.18045    |   0.0 |  0.73
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35212    | 0.35212    | 0.35212    |   0.0 |  1.43
Other   |            | 0.08054    |            |       |  0.33

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536526 ave 536526 max 536526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536526
Ave neighs/atom = 134.131
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 = 272.807508330097, Press = 1.07219549777693
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    -13157.71    -13157.71   -13302.531   -13302.531    280.16525    280.16525    67712.155    67712.155   -6.7241941   -6.7241941 
   12000    -13158.56    -13158.56   -13300.357   -13300.357    274.31641    274.31641    67781.114    67781.114   -784.60746   -784.60746 
Loop time of 26.1322 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.306 ns/day, 7.259 hours/ns, 38.267 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.59      | 25.59      | 25.59      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11007    | 0.11007    | 0.11007    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36175    | 0.36175    | 0.36175    |   0.0 |  1.38
Other   |            | 0.07058    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  536534 ave 536534 max 536534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536534
Ave neighs/atom = 134.133
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 = 272.69319334249, Press = 0.291087276320711
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    -13158.56    -13158.56   -13300.357   -13300.357    274.31641    274.31641    67781.114    67781.114   -784.60746   -784.60746 
   13000   -13164.312   -13164.312   -13303.516   -13303.516     269.2981     269.2981    67569.534    67569.534    1731.8801    1731.8801 
Loop time of 25.7802 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.351 ns/day, 7.161 hours/ns, 38.789 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.36      | 25.36      | 25.36      |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099791   | 0.099791   | 0.099791   |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30038    | 0.30038    | 0.30038    |   0.0 |  1.17
Other   |            | 0.02024    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536470 ave 536470 max 536470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536470
Ave neighs/atom = 134.118
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 = 272.619368571969, Press = 2.54682098132158
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   -13164.312   -13164.312   -13303.516   -13303.516     269.2981     269.2981    67569.534    67569.534    1731.8801    1731.8801 
   14000   -13157.918   -13157.918   -13301.929   -13301.929        278.6        278.6    67833.654    67833.654   -1563.2518   -1563.2518 
Loop time of 26.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.239 ns/day, 7.409 hours/ns, 37.491 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.199     | 26.199     | 26.199     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14079    | 0.14079    | 0.14079    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31287    | 0.31287    | 0.31287    |   0.0 |  1.17
Other   |            | 0.02054    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536592 ave 536592 max 536592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536592
Ave neighs/atom = 134.148
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 = 272.543128698457, Press = 0.253910649454585
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   -13157.918   -13157.918   -13301.929   -13301.929        278.6        278.6    67833.654    67833.654   -1563.2518   -1563.2518 
   15000   -13155.046   -13155.046   -13297.744   -13297.744    276.05928    276.05928    67711.011    67711.011    444.31856    444.31856 
Loop time of 29.5022 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.929 ns/day, 8.195 hours/ns, 33.896 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.888     | 28.888     | 28.888     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12049    | 0.12049    | 0.12049    |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47285    | 0.47285    | 0.47285    |   0.0 |  1.60
Other   |            | 0.0206     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  536520 ave 536520 max 536520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536520
Ave neighs/atom = 134.13
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 = 272.572966309501, Press = 0.997545876182388
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   -13155.046   -13155.046   -13297.744   -13297.744    276.05928    276.05928    67711.011    67711.011    444.31856    444.31856 
   16000   -13160.322   -13160.322   -13300.809   -13300.809    271.78122    271.78122    67746.366    67746.366    -360.4873    -360.4873 
Loop time of 29.7732 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.902 ns/day, 8.270 hours/ns, 33.587 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    | 29.019     | 29.019     | 29.019     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1003     | 0.1003     | 0.1003     |   0.0 |  0.34
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.59357    | 0.59357    | 0.59357    |   0.0 |  1.99
Other   |            | 0.06061    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 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:  536590 ave 536590 max 536590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536590
Ave neighs/atom = 134.148
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 = 272.773705239914, Press = 1.41345041588649
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   -13160.322   -13160.322   -13300.809   -13300.809    271.78122    271.78122    67746.366    67746.366    -360.4873    -360.4873 
   17000   -13158.137   -13158.137   -13300.701   -13300.701    275.79984    275.79984    67678.446    67678.446    565.63572    565.63572 
Loop time of 26.2049 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.297 ns/day, 7.279 hours/ns, 38.161 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.572     | 25.572     | 25.572     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060189   | 0.060189   | 0.060189   |   0.0 |  0.23
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51248    | 0.51248    | 0.51248    |   0.0 |  1.96
Other   |            | 0.06054    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  536530 ave 536530 max 536530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536530
Ave neighs/atom = 134.132
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 = 272.799787551623, Press = -0.757750948492897
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   -13158.137   -13158.137   -13300.701   -13300.701    275.79984    275.79984    67678.446    67678.446    565.63572    565.63572 
   18000   -13161.474   -13161.474   -13299.097   -13299.097    266.24085    266.24085    67738.624    67738.624   -92.569413   -92.569413 
Loop time of 27.5001 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.142 ns/day, 7.639 hours/ns, 36.363 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    | 26.913     | 26.913     | 26.913     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080011   | 0.080011   | 0.080011   |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46642    | 0.46642    | 0.46642    |   0.0 |  1.70
Other   |            | 0.04076    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536600 ave 536600 max 536600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536600
Ave neighs/atom = 134.15
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 = 272.830730572217, Press = 2.23896036881176
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   -13161.474   -13161.474   -13299.097   -13299.097    266.24085    266.24085    67738.624    67738.624   -92.569413   -92.569413 
   19000   -13158.199   -13158.199     -13300.3     -13300.3    274.90401    274.90401    67687.046    67687.046    508.25888    508.25888 
Loop time of 26.7255 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.233 ns/day, 7.424 hours/ns, 37.417 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.233     | 26.233     | 26.233     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10005    | 0.10005    | 0.10005    |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35183    | 0.35183    | 0.35183    |   0.0 |  1.32
Other   |            | 0.04036    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536542 ave 536542 max 536542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536542
Ave neighs/atom = 134.136
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 = 272.775464797049, Press = -2.7825688083021
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 
   19000   -13158.199   -13158.199     -13300.3     -13300.3    274.90401    274.90401    67687.046    67687.046    508.25888    508.25888 
   20000   -13165.526   -13165.526   -13301.902   -13301.902    263.82738    263.82738    67753.702    67753.702   -615.52852   -615.52852 
Loop time of 27.9244 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.094 ns/day, 7.757 hours/ns, 35.811 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.251     | 27.251     | 27.251     |   0.0 | 97.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10022    | 0.10022    | 0.10022    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47276    | 0.47276    | 0.47276    |   0.0 |  1.69
Other   |            | 0.1006     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536628 ave 536628 max 536628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536628
Ave neighs/atom = 134.157
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 = 272.706883491719, Press = 5.30297475205894
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 
   20000   -13165.526   -13165.526   -13301.902   -13301.902    263.82738    263.82738    67753.702    67753.702   -615.52852   -615.52852 
   21000   -13160.162   -13160.162    -13301.52    -13301.52    273.46683    273.46683      67714.2      67714.2    65.972961    65.972961 
Loop time of 28.4133 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.041 ns/day, 7.893 hours/ns, 35.195 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.821     | 27.821     | 27.821     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060031   | 0.060031   | 0.060031   |   0.0 |  0.21
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.51163    | 0.51163    | 0.51163    |   0.0 |  1.80
Other   |            | 0.02019    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 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:  536490 ave 536490 max 536490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536490
Ave neighs/atom = 134.123
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 = 272.697173088936, Press = -0.594265001919326
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 
   21000   -13160.162   -13160.162    -13301.52    -13301.52    273.46683    273.46683      67714.2      67714.2    65.972961    65.972961 
   22000   -13156.299   -13156.299   -13299.166   -13299.166    276.38562    276.38562    67704.424    67704.424    393.63008    393.63008 
Loop time of 28.0281 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.083 ns/day, 7.786 hours/ns, 35.678 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.463     | 27.463     | 27.463     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13125    | 0.13125    | 0.13125    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39272    | 0.39272    | 0.39272    |   0.0 |  1.40
Other   |            | 0.04063    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536522 ave 536522 max 536522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536522
Ave neighs/atom = 134.131
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 = 272.74089921279, Press = 1.52940257413522
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 
   22000   -13156.299   -13156.299   -13299.166   -13299.166    276.38562    276.38562    67704.424    67704.424    393.63008    393.63008 
   23000   -13159.508   -13159.508   -13300.116   -13300.116    272.01612    272.01612    67755.328    67755.328   -389.42608   -389.42608 
Loop time of 26.6493 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.242 ns/day, 7.403 hours/ns, 37.524 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.096     | 26.096     | 26.096     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10045    | 0.10045    | 0.10045    |   0.0 |  0.38
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.43267    | 0.43267    | 0.43267    |   0.0 |  1.62
Other   |            | 0.02029    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  536566 ave 536566 max 536566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536566
Ave neighs/atom = 134.142
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 = 272.874418158957, Press = -0.424059977134526
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 
   23000   -13159.508   -13159.508   -13300.116   -13300.116    272.01612    272.01612    67755.328    67755.328   -389.42608   -389.42608 
   24000    -13159.67    -13159.67    -13299.16    -13299.16    269.85343    269.85343    67684.379    67684.379    620.56618    620.56618 
Loop time of 24.9358 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.465 ns/day, 6.927 hours/ns, 40.103 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.603     | 24.603     | 24.603     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10009    | 0.10009    | 0.10009    |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.21255    | 0.21255    | 0.21255    |   0.0 |  0.85
Other   |            | 0.02041    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5853 ave 5853 max 5853 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:  536512 ave 536512 max 536512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536512
Ave neighs/atom = 134.128
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 = 272.93593749509, Press = 1.2992463687103
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 
   24000    -13159.67    -13159.67    -13299.16    -13299.16    269.85343    269.85343    67684.379    67684.379    620.56618    620.56618 
   25000   -13163.893   -13163.893   -13301.865   -13301.865    266.91677    266.91677    67784.554    67784.554   -1045.9801   -1045.9801 
Loop time of 24.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.478 ns/day, 6.901 hours/ns, 40.252 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.218     | 24.218     | 24.218     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1305     | 0.1305     | 0.1305     |   0.0 |  0.53
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47478    | 0.47478    | 0.47478    |   0.0 |  1.91
Other   |            | 0.02049    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  536578 ave 536578 max 536578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536578
Ave neighs/atom = 134.144
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 = 272.966388137853, Press = -0.381405571189544
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 
   25000   -13163.893   -13163.893   -13301.865   -13301.865    266.91677    266.91677    67784.554    67784.554   -1045.9801   -1045.9801 
   26000   -13156.929   -13156.929   -13299.511   -13299.511     275.8345     275.8345    67626.289    67626.289    1447.7596    1447.7596 
Loop time of 23.9566 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.607 ns/day, 6.655 hours/ns, 41.742 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.42      | 23.42      | 23.42      |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060667   | 0.060667   | 0.060667   |   0.0 |  0.25
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43501    | 0.43501    | 0.43501    |   0.0 |  1.82
Other   |            | 0.04064    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536484 ave 536484 max 536484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536484
Ave neighs/atom = 134.121
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 = 272.98949221021, Press = 1.44315980232665
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 
   26000   -13156.929   -13156.929   -13299.511   -13299.511     275.8345     275.8345    67626.289    67626.289    1447.7596    1447.7596 
   27000    -13160.69    -13160.69   -13302.706   -13302.706    274.74103    274.74103    67786.647    67786.647   -1061.5292   -1061.5292 
Loop time of 25.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.424 ns/day, 7.010 hours/ns, 39.628 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.838     | 24.838     | 24.838     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060835   | 0.060835   | 0.060835   |   0.0 |  0.24
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31527    | 0.31527    | 0.31527    |   0.0 |  1.25
Other   |            | 0.0205     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  536676 ave 536676 max 536676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536676
Ave neighs/atom = 134.169
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67719.8415003722

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0