# 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 3.9200000882148758*${_u_distance}
variable latticeconst_converted equal 3.9200000882148758*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92000008821488
Lattice spacing in x,y,z = 3.92 3.92 3.92
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2 39.2 39.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0105429 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60236.2920666355    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*${_u_distance})
variable      V0_metal equal 60236.2920666355/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60236.2920666355*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60236.2920666355 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22918.129   -22918.129       -23080       -23080       313.15       313.15    60236.292    60236.292    2870.2235    2870.2235 
    1000   -22739.755   -22739.755   -22908.983   -22908.983    327.38427    327.38427    60639.034    60639.034    2062.4608    2062.4608 
Loop time of 14.0105 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.167 ns/day, 3.892 hours/ns, 71.375 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.515     | 13.515     | 13.515     |   0.0 | 96.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079557   | 0.079557   | 0.079557   |   0.0 |  0.57
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.35602    | 0.35602    | 0.35602    |   0.0 |  2.54
Other   |            | 0.05971    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22739.755   -22739.755   -22908.983   -22908.983    327.38427    327.38427    60639.034    60639.034    2062.4608    2062.4608 
    2000   -22752.387   -22752.387   -22911.741   -22911.741    308.28089    308.28089    60675.443    60675.443    106.56695    106.56695 
Loop time of 17.7208 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.876 ns/day, 4.922 hours/ns, 56.431 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.222     | 17.222     | 17.222     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079071   | 0.079071   | 0.079071   |   0.0 |  0.45
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.37942    | 0.37942    | 0.37942    |   0.0 |  2.14
Other   |            | 0.04006    |            |       |  0.23

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:  407992 ave 407992 max 407992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407992
Ave neighs/atom = 101.998
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22752.387   -22752.387   -22911.741   -22911.741    308.28089    308.28089    60675.443    60675.443    106.56695    106.56695 
    3000   -22752.068   -22752.068   -22919.377   -22919.377    323.67026    323.67026    60651.876    60651.876    542.38128    542.38128 
Loop time of 17.7041 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.880 ns/day, 4.918 hours/ns, 56.484 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.245     | 17.245     | 17.245     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039394   | 0.039394   | 0.039394   |   0.0 |  0.22
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3795     | 0.3795     | 0.3795     |   0.0 |  2.14
Other   |            | 0.04006    |            |       |  0.23

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:  406206 ave 406206 max 406206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406206
Ave neighs/atom = 101.552
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22752.068   -22752.068   -22919.377   -22919.377    323.67026    323.67026    60651.876    60651.876    542.38128    542.38128 
    4000   -22743.659   -22743.659   -22909.861   -22909.861    321.52757    321.52757    60738.824    60738.824   -2274.7094   -2274.7094 
Loop time of 17.0309 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.073 ns/day, 4.731 hours/ns, 58.717 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.604     | 16.604     | 16.604     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079638   | 0.079638   | 0.079638   |   0.0 |  0.47
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30689    | 0.30689    | 0.30689    |   0.0 |  1.80
Other   |            | 0.03986    |            |       |  0.23

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:  406372 ave 406372 max 406372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406372
Ave neighs/atom = 101.593
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22743.659   -22743.659   -22909.861   -22909.861    321.52757    321.52757    60738.824    60738.824   -2274.7094   -2274.7094 
    5000   -22754.457   -22754.457   -22916.359   -22916.359    313.21082    313.21082     60667.37     60667.37    113.74647    113.74647 
Loop time of 18.2711 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.729 ns/day, 5.075 hours/ns, 54.731 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.683     | 17.683     | 17.683     |   0.0 | 96.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14941    | 0.14941    | 0.14941    |   0.0 |  0.82
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.34894    | 0.34894    | 0.34894    |   0.0 |  1.91
Other   |            | 0.09011    |            |       |  0.49

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:  404774 ave 404774 max 404774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404774
Ave neighs/atom = 101.194
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 = 304.749173799558, Press = 58.8558283147058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22754.457   -22754.457   -22916.359   -22916.359    313.21082    313.21082     60667.37     60667.37    113.74647    113.74647 
    6000   -22749.842   -22749.842   -22910.422   -22910.422     310.6546     310.6546     60636.72     60636.72    2081.9443    2081.9443 
Loop time of 18.3481 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.709 ns/day, 5.097 hours/ns, 54.501 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.903     | 17.903     | 17.903     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039116   | 0.039116   | 0.039116   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35605    | 0.35605    | 0.35605    |   0.0 |  1.94
Other   |            | 0.0497     |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405908 ave 405908 max 405908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405908
Ave neighs/atom = 101.477
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 = 312.222974120741, Press = 5.32033988704727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22749.842   -22749.842   -22910.422   -22910.422     310.6546     310.6546     60636.72     60636.72    2081.9443    2081.9443 
    7000   -22752.959   -22752.959   -22915.047   -22915.047    313.56926    313.56926    60678.995    60678.995   -252.00884   -252.00884 
Loop time of 17.3027 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.993 ns/day, 4.806 hours/ns, 57.794 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.855     | 16.855     | 16.855     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062367   | 0.062367   | 0.062367   |   0.0 |  0.36
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32518    | 0.32518    | 0.32518    |   0.0 |  1.88
Other   |            | 0.0604     |            |       |  0.35

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:  407588 ave 407588 max 407588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407588
Ave neighs/atom = 101.897
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 = 313.031555095922, Press = -5.55504356755147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22752.959   -22752.959   -22915.047   -22915.047    313.56926    313.56926    60678.995    60678.995   -252.00884   -252.00884 
    8000   -22749.958   -22749.958   -22911.802   -22911.802    313.09812    313.09812    60691.492    60691.492   -517.68536   -517.68536 
Loop time of 18.3569 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.707 ns/day, 5.099 hours/ns, 54.476 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.913     | 17.913     | 17.913     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059541   | 0.059541   | 0.059541   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34413    | 0.34413    | 0.34413    |   0.0 |  1.87
Other   |            | 0.04009    |            |       |  0.22

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:  405774 ave 405774 max 405774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405774
Ave neighs/atom = 101.444
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 = 312.961105595323, Press = 2.75998863301717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22749.958   -22749.958   -22911.802   -22911.802    313.09812    313.09812    60691.492    60691.492   -517.68536   -517.68536 
    9000   -22754.973   -22754.973   -22916.371   -22916.371    312.23557    312.23557    60629.607    60629.607     1980.932     1980.932 
Loop time of 18.6445 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.634 ns/day, 5.179 hours/ns, 53.635 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    | 18.143     | 18.143     | 18.143     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099381   | 0.099381   | 0.099381   |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34226    | 0.34226    | 0.34226    |   0.0 |  1.84
Other   |            | 0.06002    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405964 ave 405964 max 405964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405964
Ave neighs/atom = 101.491
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 = 312.925200778412, Press = -3.15490330616939
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22754.973   -22754.973   -22916.371   -22916.371    312.23557    312.23557    60629.607    60629.607     1980.932     1980.932 
   10000   -22750.542   -22750.542   -22914.803   -22914.803    317.77346    317.77346    60724.953    60724.953   -2195.6453   -2195.6453 
Loop time of 18.3344 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.712 ns/day, 5.093 hours/ns, 54.542 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.803     | 17.803     | 17.803     |   0.0 | 97.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059437   | 0.059437   | 0.059437   |   0.0 |  0.32
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.43237    | 0.43237    | 0.43237    |   0.0 |  2.36
Other   |            | 0.04002    |            |       |  0.22

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:  406466 ave 406466 max 406466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406466
Ave neighs/atom = 101.617
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 = 312.747986758566, Press = -7.34631218347717
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22750.542   -22750.542   -22914.803   -22914.803    317.77346    317.77346    60724.953    60724.953   -2195.6453   -2195.6453 
   11000   -22746.839   -22746.839   -22910.008   -22910.008    315.66154    315.66154    60700.119    60700.119   -583.18829   -583.18829 
Loop time of 18.3492 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.709 ns/day, 5.097 hours/ns, 54.498 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.771     | 17.771     | 17.771     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16534    | 0.16534    | 0.16534    |   0.0 |  0.90
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39292    | 0.39292    | 0.39292    |   0.0 |  2.14
Other   |            | 0.01992    |            |       |  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:  404880 ave 404880 max 404880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 404880
Ave neighs/atom = 101.22
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 = 312.781169931919, Press = 7.91995357621214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22746.839   -22746.839   -22910.008   -22910.008    315.66154    315.66154    60700.119    60700.119   -583.18829   -583.18829 
   12000   -22754.063   -22754.063   -22915.912   -22915.912    313.10688    313.10688    60610.785    60610.785    2881.6239    2881.6239 
Loop time of 18.2756 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.728 ns/day, 5.077 hours/ns, 54.718 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.763     | 17.763     | 17.763     |   0.0 | 97.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059693   | 0.059693   | 0.059693   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41315    | 0.41315    | 0.41315    |   0.0 |  2.26
Other   |            | 0.03976    |            |       |  0.22

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:  405336 ave 405336 max 405336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405336
Ave neighs/atom = 101.334
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 = 312.93107799587, Press = -4.52120398693155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22754.063   -22754.063   -22915.912   -22915.912    313.10688    313.10688    60610.785    60610.785    2881.6239    2881.6239 
   13000   -22748.332   -22748.332   -22911.141   -22911.141    314.96444    314.96444    60714.135    60714.135   -1343.4527   -1343.4527 
Loop time of 18.2344 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.738 ns/day, 5.065 hours/ns, 54.842 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.742     | 17.742     | 17.742     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079863   | 0.079863   | 0.079863   |   0.0 |  0.44
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.3719     | 0.3719     | 0.3719     |   0.0 |  2.04
Other   |            | 0.04009    |            |       |  0.22

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:  406958 ave 406958 max 406958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406958
Ave neighs/atom = 101.74
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 = 313.064212527773, Press = -3.52994697309408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22748.332   -22748.332   -22911.141   -22911.141    314.96444    314.96444    60714.135    60714.135   -1343.4527   -1343.4527 
   14000   -22749.354   -22749.354   -22912.296   -22912.296    315.22141    315.22141    60678.711    60678.711    163.09494    163.09494 
Loop time of 21.2833 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.060 ns/day, 5.912 hours/ns, 46.985 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.629     | 20.629     | 20.629     |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079589   | 0.079589   | 0.079589   |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51475    | 0.51475    | 0.51475    |   0.0 |  2.42
Other   |            | 0.06016    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405496 ave 405496 max 405496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405496
Ave neighs/atom = 101.374
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 = 313.016418861408, Press = -1.43670720947912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22749.354   -22749.354   -22912.296   -22912.296    315.22141    315.22141    60678.711    60678.711    163.09494    163.09494 
   15000   -22752.885   -22752.885   -22915.999   -22915.999    315.55503    315.55503    60682.789    60682.789    -522.9613    -522.9613 
Loop time of 21.8668 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.951 ns/day, 6.074 hours/ns, 45.731 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.249     | 21.249     | 21.249     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060175   | 0.060175   | 0.060175   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.4972     | 0.4972     | 0.4972     |   0.0 |  2.27
Other   |            | 0.06003    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  406294 ave 406294 max 406294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406294
Ave neighs/atom = 101.573
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 = 313.06609077171, Press = -4.7093862300299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22752.885   -22752.885   -22915.999   -22915.999    315.55503    315.55503    60682.789    60682.789    -522.9613    -522.9613 
   16000   -22750.945   -22750.945    -22912.53    -22912.53    312.59656    312.59656    60701.224    60701.224   -950.64425   -950.64425 
Loop time of 22.1324 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.904 ns/day, 6.148 hours/ns, 45.183 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.509     | 21.509     | 21.509     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11969    | 0.11969    | 0.11969    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44408    | 0.44408    | 0.44408    |   0.0 |  2.01
Other   |            | 0.05984    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405600 ave 405600 max 405600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405600
Ave neighs/atom = 101.4
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 = 313.214823890001, Press = 0.290409590006326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22750.945   -22750.945    -22912.53    -22912.53    312.59656    312.59656    60701.224    60701.224   -950.64425   -950.64425 
   17000   -22756.562   -22756.562    -22915.27    -22915.27    307.03126    307.03126    60626.732    60626.732    2135.0386    2135.0386 
Loop time of 21.3873 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.040 ns/day, 5.941 hours/ns, 46.757 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    | 20.76      | 20.76      | 20.76      |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10003    | 0.10003    | 0.10003    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48714    | 0.48714    | 0.48714    |   0.0 |  2.28
Other   |            | 0.04011    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405234 ave 405234 max 405234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405234
Ave neighs/atom = 101.308
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 = 313.125981790707, Press = 1.16816352419672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22756.562   -22756.562    -22915.27    -22915.27    307.03126    307.03126    60626.732    60626.732    2135.0386    2135.0386 
   18000   -22747.149   -22747.149   -22910.132   -22910.132    315.30306    315.30306    60698.917    60698.917   -533.66324   -533.66324 
Loop time of 21.9144 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.943 ns/day, 6.087 hours/ns, 45.632 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    | 21.44      | 21.44      | 21.44      |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11002    | 0.11002    | 0.11002    |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34444    | 0.34444    | 0.34444    |   0.0 |  1.57
Other   |            | 0.01982    |            |       |  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:  407086 ave 407086 max 407086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407086
Ave neighs/atom = 101.772
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 = 313.13794660981, Press = -3.08649076524515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22747.149   -22747.149   -22910.132   -22910.132    315.30306    315.30306    60698.917    60698.917   -533.66324   -533.66324 
   19000   -22749.195   -22749.195   -22914.163   -22914.163    319.14132    319.14132    60701.101    60701.101   -1060.7586   -1060.7586 
Loop time of 20.8663 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.141 ns/day, 5.796 hours/ns, 47.924 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.289     | 20.289     | 20.289     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06957    | 0.06957    | 0.06957    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44815    | 0.44815    | 0.44815    |   0.0 |  2.15
Other   |            | 0.05978    |            |       |  0.29

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:  405418 ave 405418 max 405418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405418
Ave neighs/atom = 101.355
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 = 313.095264331375, Press = 1.41657890853815
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22749.195   -22749.195   -22914.163   -22914.163    319.14132    319.14132    60701.101    60701.101   -1060.7586   -1060.7586 
   20000   -22751.303   -22751.303   -22914.026   -22914.026    314.79861    314.79861    60624.227    60624.227    2474.8284    2474.8284 
Loop time of 21.6451 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.992 ns/day, 6.013 hours/ns, 46.200 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.905     | 20.905     | 20.905     |   0.0 | 96.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1198     | 0.1198     | 0.1198     |   0.0 |  0.55
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.55974    | 0.55974    | 0.55974    |   0.0 |  2.59
Other   |            | 0.06003    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405484 ave 405484 max 405484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405484
Ave neighs/atom = 101.371
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 = 313.174428790337, Press = 2.58858946629752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22751.303   -22751.303   -22914.026   -22914.026    314.79861    314.79861    60624.227    60624.227    2474.8284    2474.8284 
   21000   -22752.559   -22752.559   -22914.895   -22914.895    314.04976    314.04976    60667.631    60667.631      338.995      338.995 
Loop time of 21.993 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.929 ns/day, 6.109 hours/ns, 45.469 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    | 21.338     | 21.338     | 21.338     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12025    | 0.12025    | 0.12025    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49468    | 0.49468    | 0.49468    |   0.0 |  2.25
Other   |            | 0.03994    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  406968 ave 406968 max 406968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406968
Ave neighs/atom = 101.742
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 = 313.232309439686, Press = -0.847685044586434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22752.559   -22752.559   -22914.895   -22914.895    314.04976    314.04976    60667.631    60667.631      338.995      338.995 
   22000   -22752.546   -22752.546   -22914.543   -22914.543    313.39444    313.39444    60691.676    60691.676   -749.43487   -749.43487 
Loop time of 21.8319 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.958 ns/day, 6.064 hours/ns, 45.805 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.319     | 21.319     | 21.319     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05938    | 0.05938    | 0.05938    |   0.0 |  0.27
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.43321    | 0.43321    | 0.43321    |   0.0 |  1.98
Other   |            | 0.02018    |            |       |  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:  405926 ave 405926 max 405926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405926
Ave neighs/atom = 101.481
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 = 313.291894740374, Press = -1.06360642065948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22752.546   -22752.546   -22914.543   -22914.543    313.39444    313.39444    60691.676    60691.676   -749.43487   -749.43487 
   23000    -22750.23    -22750.23    -22912.81    -22912.81    314.52235    314.52235    60705.071    60705.071   -1196.2175   -1196.2175 
Loop time of 21.6273 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.995 ns/day, 6.008 hours/ns, 46.238 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    | 21.003     | 21.003     | 21.003     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059456   | 0.059456   | 0.059456   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52514    | 0.52514    | 0.52514    |   0.0 |  2.43
Other   |            | 0.03977    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405824 ave 405824 max 405824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405824
Ave neighs/atom = 101.456
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 = 313.243606312754, Press = 2.02749405079597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -22750.23    -22750.23    -22912.81    -22912.81    314.52235    314.52235    60705.071    60705.071   -1196.2175   -1196.2175 
   24000   -22749.982   -22749.982   -22910.766   -22910.766    311.04721    311.04721     60621.79     60621.79    2773.4566    2773.4566 
Loop time of 21.6697 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.987 ns/day, 6.019 hours/ns, 46.147 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.985     | 20.985     | 20.985     |   0.0 | 96.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11988    | 0.11988    | 0.11988    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52452    | 0.52452    | 0.52452    |   0.0 |  2.42
Other   |            | 0.04004    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  405642 ave 405642 max 405642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405642
Ave neighs/atom = 101.41
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60677.4273458893

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0