# 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 3.9946166351437573*${_u_distance}
variable latticeconst_converted equal 3.9946166351437573*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99461663514376
Lattice spacing in x,y,z = 3.99462 3.99462 3.99462
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462)
  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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
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 63741.9460982933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.9460982933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.9460982933 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      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   -12998.252   -12998.252   -13139.446   -13139.446       273.15       273.15    63741.946    63741.946    2365.9775    2365.9775 
    1000   -12842.817   -12842.817   -12983.126   -12983.126    271.43774    271.43774    65434.715    65434.715   -701.19871   -701.19871 
Loop time of 73.5737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.437 hours/ns, 13.592 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.987     | 72.987     | 72.987     |   0.0 | 99.20
Neigh   | 0.056675   | 0.056675   | 0.056675   |   0.0 |  0.08
Comm    | 0.09952    | 0.09952    | 0.09952    |   0.0 |  0.14
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.41031    | 0.41031    | 0.41031    |   0.0 |  0.56
Other   |            | 0.0198     |            |       |  0.03

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:  475210 ave 475210 max 475210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475210
Ave neighs/atom = 118.802
Neighbor list builds = 1
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   -12842.817   -12842.817   -12983.126   -12983.126    271.43774    271.43774    65434.715    65434.715   -701.19871   -701.19871 
    2000   -12856.037   -12856.037   -12993.757   -12993.757    266.42837    266.42837    65189.736    65189.736    226.41851    226.41851 
Loop time of 75.9298 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.092 hours/ns, 13.170 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.187     | 75.187     | 75.187     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17013    | 0.17013    | 0.17013    |   0.0 |  0.22
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.53225    | 0.53225    | 0.53225    |   0.0 |  0.70
Other   |            | 0.04003    |            |       |  0.05

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:  475164 ave 475164 max 475164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475164
Ave neighs/atom = 118.791
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   -12856.037   -12856.037   -12993.757   -12993.757    266.42837    266.42837    65189.736    65189.736    226.41851    226.41851 
    3000   -12848.951   -12848.951   -12992.274   -12992.274    277.26907    277.26907    65327.536    65327.536   -291.59039   -291.59039 
Loop time of 68.1087 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.269 ns/day, 18.919 hours/ns, 14.682 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    | 67.701     | 67.701     | 67.701     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068904   | 0.068904   | 0.068904   |   0.0 |  0.10
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.29881    | 0.29881    | 0.29881    |   0.0 |  0.44
Other   |            | 0.03986    |            |       |  0.06

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:  480554 ave 480554 max 480554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480554
Ave neighs/atom = 120.138
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   -12848.951   -12848.951   -12992.274   -12992.274    277.26907    277.26907    65327.536    65327.536   -291.59039   -291.59039 
    4000   -12851.785   -12851.785   -12991.526   -12991.526    270.33942    270.33942    65244.316    65244.316    89.649198    89.649198 
Loop time of 70.2963 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.527 hours/ns, 14.226 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    | 69.764     | 69.764     | 69.764     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079547   | 0.079547   | 0.079547   |   0.0 |  0.11
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39316    | 0.39316    | 0.39316    |   0.0 |  0.56
Other   |            | 0.06001    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  478676 ave 478676 max 478676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478676
Ave neighs/atom = 119.669
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   -12851.785   -12851.785   -12991.526   -12991.526    270.33942    270.33942    65244.316    65244.316    89.649198    89.649198 
    5000   -12852.761   -12852.761   -12993.823   -12993.823    272.89262    272.89262     65281.64     65281.64   -141.81497   -141.81497 
Loop time of 62.2865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.387 ns/day, 17.302 hours/ns, 16.055 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.77      | 61.77      | 61.77      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099304   | 0.099304   | 0.099304   |   0.0 |  0.16
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.31711    | 0.31711    | 0.31711    |   0.0 |  0.51
Other   |            | 0.09967    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  479830 ave 479830 max 479830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479830
Ave neighs/atom = 119.957
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 = 274.896346838192, Press = 44.3800376336775
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   -12852.761   -12852.761   -12993.823   -12993.823    272.89262    272.89262     65281.64     65281.64   -141.81497   -141.81497 
    6000   -12849.883   -12849.883   -12991.903   -12991.903    274.74874    274.74874    65211.176    65211.176    329.76209    329.76209 
Loop time of 59.2759 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.458 ns/day, 16.466 hours/ns, 16.870 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.825     | 58.825     | 58.825     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1193     | 0.1193     | 0.1193     |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29213    | 0.29213    | 0.29213    |   0.0 |  0.49
Other   |            | 0.03959    |            |       |  0.07

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:  479948 ave 479948 max 479948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479948
Ave neighs/atom = 119.987
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 = 272.832552268515, Press = -11.7987309190844
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   -12849.883   -12849.883   -12991.903   -12991.903    274.74874    274.74874    65211.176    65211.176    329.76209    329.76209 
    7000   -12853.788   -12853.788   -12994.761   -12994.761    272.72167    272.72167    65330.983    65330.983   -482.33358   -482.33358 
Loop time of 69.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.176 hours/ns, 14.486 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.483     | 68.483     | 68.483     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11892    | 0.11892    | 0.11892    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.37215    | 0.37215    | 0.37215    |   0.0 |  0.54
Other   |            | 0.05936    |            |       |  0.09

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:  480454 ave 480454 max 480454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480454
Ave neighs/atom = 120.114
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 = 273.061374082098, Press = 15.5857938422626
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   -12853.788   -12853.788   -12994.761   -12994.761    272.72167    272.72167    65330.983    65330.983   -482.33358   -482.33358 
    8000   -12846.746   -12846.746   -12991.434   -12991.434    279.90791    279.90791    65214.584    65214.584    352.76336    352.76336 
Loop time of 69.1787 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.216 hours/ns, 14.455 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    | 68.604     | 68.604     | 68.604     |   0.0 | 99.17
Neigh   | 0.05545    | 0.05545    | 0.05545    |   0.0 |  0.08
Comm    | 0.059236   | 0.059236   | 0.059236   |   0.0 |  0.09
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38023    | 0.38023    | 0.38023    |   0.0 |  0.55
Other   |            | 0.07955    |            |       |  0.11

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:  477454 ave 477454 max 477454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477454
Ave neighs/atom = 119.364
Neighbor list builds = 1
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 = 273.247866659429, Press = -14.6864206097267
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   -12846.746   -12846.746   -12991.434   -12991.434    279.90791    279.90791    65214.584    65214.584    352.76336    352.76336 
    9000   -12853.477   -12853.477   -12992.436   -12992.436    268.82487    268.82487    65290.281    65290.281   -213.41932   -213.41932 
Loop time of 69.1757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.215 hours/ns, 14.456 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.631     | 68.631     | 68.631     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068466   | 0.068466   | 0.068466   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43688    | 0.43688    | 0.43688    |   0.0 |  0.63
Other   |            | 0.03936    |            |       |  0.06

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:  480356 ave 480356 max 480356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480356
Ave neighs/atom = 120.089
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 = 273.45277498652, Press = 5.53827702849374
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   -12853.477   -12853.477   -12992.436   -12992.436    268.82487    268.82487    65290.281    65290.281   -213.41932   -213.41932 
   10000   -12848.865   -12848.865   -12990.671   -12990.671    274.33429    274.33429    65240.876    65240.876    195.39792    195.39792 
Loop time of 69.9257 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.236 ns/day, 19.424 hours/ns, 14.301 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    | 69.58      | 69.58      | 69.58      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057841   | 0.057841   | 0.057841   |   0.0 |  0.08
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.26864    | 0.26864    | 0.26864    |   0.0 |  0.38
Other   |            | 0.01903    |            |       |  0.03

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:  479262 ave 479262 max 479262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479262
Ave neighs/atom = 119.816
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 = 273.500662952581, Press = -1.34904575907117
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   -12848.865   -12848.865   -12990.671   -12990.671    274.33429    274.33429    65240.876    65240.876    195.39792    195.39792 
   11000    -12858.25    -12858.25   -12994.521   -12994.521    263.62438    263.62438    65221.848    65221.848    75.782911    75.782911 
Loop time of 68.9142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.143 hours/ns, 14.511 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.418     | 68.418     | 68.418     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058057   | 0.058057   | 0.058057   |   0.0 |  0.08
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37936    | 0.37936    | 0.37936    |   0.0 |  0.55
Other   |            | 0.05918    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480002 ave 480002 max 480002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480002
Ave neighs/atom = 120.001
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 = 273.372705440732, Press = 0.505512710111544
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    -12858.25    -12858.25   -12994.521   -12994.521    263.62438    263.62438    65221.848    65221.848    75.782911    75.782911 
   12000   -12850.623   -12850.623   -12992.661   -12992.661    274.78151    274.78151    65235.432    65235.432    103.54982    103.54982 
Loop time of 76.6211 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.284 hours/ns, 13.051 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.097     | 76.097     | 76.097     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097516   | 0.097516   | 0.097516   |   0.0 |  0.13
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36739    | 0.36739    | 0.36739    |   0.0 |  0.48
Other   |            | 0.059      |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480742 ave 480742 max 480742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480742
Ave neighs/atom = 120.186
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 = 273.083763077877, Press = 0.722660246697963
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   -12850.623   -12850.623   -12992.661   -12992.661    274.78151    274.78151    65235.432    65235.432    103.54982    103.54982 
   13000   -12856.417   -12856.417   -12995.096   -12995.096    268.28406    268.28406    65259.852    65259.852   -76.651771   -76.651771 
Loop time of 74.8279 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.155 ns/day, 20.786 hours/ns, 13.364 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.372     | 74.372     | 74.372     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098485   | 0.098485   | 0.098485   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29795    | 0.29795    | 0.29795    |   0.0 |  0.40
Other   |            | 0.05893    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  479964 ave 479964 max 479964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479964
Ave neighs/atom = 119.991
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 = 272.942307749152, Press = -1.35320761464252
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   -12856.417   -12856.417   -12995.096   -12995.096    268.28406    268.28406    65259.852    65259.852   -76.651771   -76.651771 
   14000   -12852.859   -12852.859   -12995.965   -12995.965    276.84833    276.84833    65234.717    65234.717    8.4685693    8.4685693 
Loop time of 72.4523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.193 ns/day, 20.126 hours/ns, 13.802 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    | 71.849     | 71.849     | 71.849     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13767    | 0.13767    | 0.13767    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.42711    | 0.42711    | 0.42711    |   0.0 |  0.59
Other   |            | 0.03898    |            |       |  0.05

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:  479926 ave 479926 max 479926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479926
Ave neighs/atom = 119.981
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 = 272.9979695398, Press = 2.00883344393682
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   -12852.859   -12852.859   -12995.965   -12995.965    276.84833    276.84833    65234.717    65234.717    8.4685693    8.4685693 
   15000   -12845.327   -12845.327   -12989.519   -12989.519    278.94883    278.94883     65330.07     65330.07   -265.68084   -265.68084 
Loop time of 75.6372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.142 ns/day, 21.010 hours/ns, 13.221 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.035     | 75.035     | 75.035     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11895    | 0.11895    | 0.11895    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41073    | 0.41073    | 0.41073    |   0.0 |  0.54
Other   |            | 0.07233    |            |       |  0.10

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:  480802 ave 480802 max 480802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480802
Ave neighs/atom = 120.201
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 = 273.079030039489, Press = -3.64800506586365
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   -12845.327   -12845.327   -12989.519   -12989.519    278.94883    278.94883     65330.07     65330.07   -265.68084   -265.68084 
   16000   -12851.376   -12851.376   -12993.998   -12993.998    275.91102    275.91102    65187.838    65187.838    467.98883    467.98883 
Loop time of 87.0109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.993 ns/day, 24.170 hours/ns, 11.493 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.492     | 86.492     | 86.492     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10679    | 0.10679    | 0.10679    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39281    | 0.39281    | 0.39281    |   0.0 |  0.45
Other   |            | 0.019      |            |       |  0.02

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:  478456 ave 478456 max 478456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478456
Ave neighs/atom = 119.614
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 = 273.178452690976, Press = 3.7017292692623
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   -12851.376   -12851.376   -12993.998   -12993.998    275.91102    275.91102    65187.838    65187.838    467.98883    467.98883 
   17000   -12850.952   -12850.952   -12991.432   -12991.432    271.76801    271.76801     65302.32     65302.32   -287.23339   -287.23339 
Loop time of 86.4555 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.999 ns/day, 24.015 hours/ns, 11.567 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.835     | 85.835     | 85.835     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12837    | 0.12837    | 0.12837    |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40467    | 0.40467    | 0.40467    |   0.0 |  0.47
Other   |            | 0.08765    |            |       |  0.10

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:  481408 ave 481408 max 481408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481408
Ave neighs/atom = 120.352
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 = 273.272471901925, Press = -2.42343143299523
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   -12850.952   -12850.952   -12991.432   -12991.432    271.76801    271.76801     65302.32     65302.32   -287.23339   -287.23339 
   18000   -12851.157   -12851.157   -12993.596   -12993.596    275.55763    275.55763    65239.403    65239.403    97.862608    97.862608 
Loop time of 86.9071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.994 ns/day, 24.141 hours/ns, 11.507 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.402     | 86.402     | 86.402     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079008   | 0.079008   | 0.079008   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3872     | 0.3872     | 0.3872     |   0.0 |  0.45
Other   |            | 0.03923    |            |       |  0.05

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:  478276 ave 478276 max 478276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478276
Ave neighs/atom = 119.569
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 = 273.222447081151, Press = 0.505186584481314
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   -12851.157   -12851.157   -12993.596   -12993.596    275.55763    275.55763    65239.403    65239.403    97.862608    97.862608 
   19000   -12857.451   -12857.451   -12998.166   -12998.166    272.22295    272.22295     65224.41     65224.41   -2.0164698   -2.0164698 
Loop time of 83.6774 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.033 ns/day, 23.244 hours/ns, 11.951 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.002     | 83.002     | 83.002     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077873   | 0.077873   | 0.077873   |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55849    | 0.55849    | 0.55849    |   0.0 |  0.67
Other   |            | 0.03902    |            |       |  0.05

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:  479930 ave 479930 max 479930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479930
Ave neighs/atom = 119.983
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 = 273.184970793338, Press = -1.03936083892297
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   -12857.451   -12857.451   -12998.166   -12998.166    272.22295    272.22295     65224.41     65224.41   -2.0164698   -2.0164698 
   20000   -12849.055   -12849.055   -12991.272   -12991.272     275.1275     275.1275    65260.661    65260.661     7.500157     7.500157 
Loop time of 79.2451 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.090 ns/day, 22.013 hours/ns, 12.619 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.759     | 78.759     | 78.759     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078144   | 0.078144   | 0.078144   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36914    | 0.36914    | 0.36914    |   0.0 |  0.47
Other   |            | 0.03914    |            |       |  0.05

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:  481442 ave 481442 max 481442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481442
Ave neighs/atom = 120.361
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 = 273.139804413442, Press = 0.628987303090791
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   -12849.055   -12849.055   -12991.272   -12991.272     275.1275     275.1275    65260.661    65260.661     7.500157     7.500157 
   21000    -12849.95    -12849.95   -12993.131   -12993.131    276.99394    276.99394    65369.217    65369.217   -591.80091   -591.80091 
Loop time of 81.5644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.059 ns/day, 22.657 hours/ns, 12.260 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.027     | 81.027     | 81.027     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077945   | 0.077945   | 0.077945   |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40003    | 0.40003    | 0.40003    |   0.0 |  0.49
Other   |            | 0.05928    |            |       |  0.07

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:  479192 ave 479192 max 479192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479192
Ave neighs/atom = 119.798
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 = 273.057483435976, Press = -1.95587727168065
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    -12849.95    -12849.95   -12993.131   -12993.131    276.99394    276.99394    65369.217    65369.217   -591.80091   -591.80091 
   22000   -12848.293   -12848.293   -12989.869   -12989.869    273.88763    273.88763    65159.557    65159.557    672.36712    672.36712 
Loop time of 79.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.025     | 79.025     | 79.025     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1487     | 0.1487     | 0.1487     |   0.0 |  0.19
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.38919    | 0.38919    | 0.38919    |   0.0 |  0.49
Other   |            | 0.07924    |            |       |  0.10

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:  478236 ave 478236 max 478236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478236
Ave neighs/atom = 119.559
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 = 273.026213780951, Press = 1.47709465254252
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   -12848.293   -12848.293   -12989.869   -12989.869    273.88763    273.88763    65159.557    65159.557    672.36712    672.36712 
   23000   -12854.443   -12854.443   -12995.624   -12995.624    273.12414    273.12414    65337.457    65337.457   -537.67891   -537.67891 
Loop time of 76.2053 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.168 hours/ns, 13.122 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.693     | 75.693     | 75.693     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058204   | 0.058204   | 0.058204   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39505    | 0.39505    | 0.39505    |   0.0 |  0.52
Other   |            | 0.05924    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  480750 ave 480750 max 480750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480750
Ave neighs/atom = 120.188
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 = 273.018037532123, Press = -0.85866252699893
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   -12854.443   -12854.443   -12995.624   -12995.624    273.12414    273.12414    65337.457    65337.457   -537.67891   -537.67891 
   24000   -12852.792   -12852.792   -12991.735   -12991.735    268.79533    268.79533    65175.358    65175.358    443.09485    443.09485 
Loop time of 68.3326 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.981 hours/ns, 14.634 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.887     | 67.887     | 67.887     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12814    | 0.12814    | 0.12814    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29823    | 0.29823    | 0.29823    |   0.0 |  0.44
Other   |            | 0.01884    |            |       |  0.03

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:  479116 ave 479116 max 479116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479116
Ave neighs/atom = 119.779
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 = 273.005574437484, Press = 0.340930160791164
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   -12852.792   -12852.792   -12991.735   -12991.735    268.79533    268.79533    65175.358    65175.358    443.09485    443.09485 
   25000   -12851.092   -12851.092    -12992.48    -12992.48    273.52512    273.52512    65325.767    65325.767   -413.71013   -413.71013 
Loop time of 60.9343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.926 hours/ns, 16.411 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.517     | 60.517     | 60.517     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078287   | 0.078287   | 0.078287   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29984    | 0.29984    | 0.29984    |   0.0 |  0.49
Other   |            | 0.03908    |            |       |  0.06

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:  480530 ave 480530 max 480530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480530
Ave neighs/atom = 120.132
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 = 273.042698817533, Press = -0.421503507318803
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   -12851.092   -12851.092    -12992.48    -12992.48    273.52512    273.52512    65325.767    65325.767   -413.71013   -413.71013 
   26000   -12851.705   -12851.705   -12992.341   -12992.341    272.06928    272.06928     65236.28     65236.28    86.689543    86.689543 
Loop time of 57.9249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.090 hours/ns, 17.264 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.47      | 57.47      | 57.47      |   0.0 | 99.21
Neigh   | 0.03547    | 0.03547    | 0.03547    |   0.0 |  0.06
Comm    | 0.079108   | 0.079108   | 0.079108   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29938    | 0.29938    | 0.29938    |   0.0 |  0.52
Other   |            | 0.04105    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 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:  480734 ave 480734 max 480734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480734
Ave neighs/atom = 120.183
Neighbor list builds = 1
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
65256.09253204

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0