# 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 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000524998 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 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 = 8.72488
  ghost atom cutoff = 8.72488
  binsize = 4.36244, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.72488
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43614.209    43614.209    3457.8752    3457.8752 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.692    43886.692    622.41214    622.41214 
Loop time of 66.7661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.546 hours/ns, 14.978 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.15      | 66.15      | 66.15      |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073844   | 0.073844   | 0.073844   |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.50016    | 0.50016    | 0.50016    |   0.0 |  0.75
Other   |            | 0.04182    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17506.912   -17506.912   -17648.874   -17648.874    274.63397    274.63397    43886.692    43886.692    622.41214    622.41214 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5135   -1276.5135 
Loop time of 70.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.534 hours/ns, 14.220 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.555     | 69.555     | 69.555     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1751     | 0.1751     | 0.1751     |   0.0 |  0.25
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.55015    | 0.55015    | 0.55015    |   0.0 |  0.78
Other   |            | 0.04185    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8410 ave 8410 max 8410 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:  976080 ave 976080 max 976080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976080
Ave neighs/atom = 244.02
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.463   -17517.463   -17650.727   -17650.727    257.80814    257.80814    43921.746    43921.746   -1276.5135   -1276.5135 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.994    43916.994   -1099.0901   -1099.0901 
Loop time of 68.9028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.140 hours/ns, 14.513 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.365     | 68.365     | 68.365     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11474    | 0.11474    | 0.11474    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38115    | 0.38115    | 0.38115    |   0.0 |  0.55
Other   |            | 0.04181    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  975686 ave 975686 max 975686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975686
Ave neighs/atom = 243.922
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17514.013   -17514.013   -17658.787   -17658.787    280.07495    280.07495    43916.994    43916.994   -1099.0901   -1099.0901 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865    644.56998    644.56998 
Loop time of 65.4693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.320 ns/day, 18.186 hours/ns, 15.274 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.92      | 64.92      | 64.92      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3525     | 0.3525     | 0.3525     |   0.0 |  0.54
Other   |            | 0.04185    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8363 ave 8363 max 8363 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:  976604 ave 976604 max 976604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976604
Ave neighs/atom = 244.151
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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17513.389   -17513.389   -17656.144   -17656.144    276.16884    276.16884    43877.865    43877.865    644.56998    644.56998 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.087    43886.087    -41.23252    -41.23252 
Loop time of 62.7107 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.420 hours/ns, 15.946 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.932     | 61.932     | 61.932     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1643     | 0.1643     | 0.1643     |   0.0 |  0.26
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.49286    | 0.49286    | 0.49286    |   0.0 |  0.79
Other   |            | 0.1218     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8343 ave 8343 max 8343 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:  976340 ave 976340 max 976340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976340
Ave neighs/atom = 244.085
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 = 271.580420823817, Press = 394.87356433896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17516.963   -17516.963   -17657.567   -17657.567    272.00742    272.00742    43886.087    43886.087    -41.23252    -41.23252 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61181    275.61181    43932.611    43932.611   -1568.9828   -1568.9828 
Loop time of 63.0664 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.518 hours/ns, 15.856 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    | 62.497     | 62.497     | 62.497     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14247    | 0.14247    | 0.14247    |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36532    | 0.36532    | 0.36532    |   0.0 |  0.58
Other   |            | 0.06189    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8402 ave 8402 max 8402 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:  976716 ave 976716 max 976716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976716
Ave neighs/atom = 244.179
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 = 272.786675657317, Press = 31.9550722888351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17512.275   -17512.275   -17654.742   -17654.742    275.61181    275.61181    43932.611    43932.611   -1568.9828   -1568.9828 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5522   -1756.5522 
Loop time of 64.2729 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.344 ns/day, 17.854 hours/ns, 15.559 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    | 63.692     | 63.692     | 63.692     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21477    | 0.21477    | 0.21477    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.30437    | 0.30437    | 0.30437    |   0.0 |  0.47
Other   |            | 0.06205    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8355 ave 8355 max 8355 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:  975312 ave 975312 max 975312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975312
Ave neighs/atom = 243.828
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 = 273.014964008324, Press = -13.1225126803797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17517.94    -17517.94   -17658.057   -17658.057    271.06512    271.06512    43928.865    43928.865   -1756.5522   -1756.5522 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88396    272.88396    43868.296    43868.296    949.79106    949.79106 
Loop time of 65.1266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.327 ns/day, 18.091 hours/ns, 15.355 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.485     | 64.485     | 64.485     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094277   | 0.094277   | 0.094277   |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46501    | 0.46501    | 0.46501    |   0.0 |  0.71
Other   |            | 0.08207    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8380 ave 8380 max 8380 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:  975478 ave 975478 max 975478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975478
Ave neighs/atom = 243.869
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 = 272.97983224053, Press = -4.94111005504414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17514.285   -17514.285   -17655.342   -17655.342    272.88396    272.88396    43868.296    43868.296    949.79106    949.79106 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35459    271.35459    43857.662    43857.662    1111.3117    1111.3117 
Loop time of 60.8668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.907 hours/ns, 16.429 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.194     | 60.194     | 60.194     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1745     | 0.1745     | 0.1745     |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45593    | 0.45593    | 0.45593    |   0.0 |  0.75
Other   |            | 0.04184    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8355 ave 8355 max 8355 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:  976598 ave 976598 max 976598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976598
Ave neighs/atom = 244.149
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 = 272.704472976146, Press = 8.1502698611016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17519.153   -17519.153   -17659.419   -17659.419    271.35459    271.35459    43857.662    43857.662    1111.3117    1111.3117 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89293    274.89293    43891.751    43891.751   -65.016336   -65.016336 
Loop time of 61.7706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.399 ns/day, 17.158 hours/ns, 16.189 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.144     | 61.144     | 61.144     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13777    | 0.13777    | 0.13777    |   0.0 |  0.22
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.40529    | 0.40529    | 0.40529    |   0.0 |  0.66
Other   |            | 0.08389    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8381 ave 8381 max 8381 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:  977200 ave 977200 max 977200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977200
Ave neighs/atom = 244.3
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 = 272.509078752767, Press = 5.69537010413904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17513.506   -17513.506   -17655.601   -17655.601    274.89293    274.89293    43891.751    43891.751   -65.016336   -65.016336 
   11000   -17517.309   -17517.309   -17656.648   -17656.648    269.55972    269.55972    43888.785    43888.785   -26.651852   -26.651852 
Loop time of 60.1381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.437 ns/day, 16.705 hours/ns, 16.628 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.507     | 59.507     | 59.507     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15462    | 0.15462    | 0.15462    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39459    | 0.39459    | 0.39459    |   0.0 |  0.66
Other   |            | 0.082      |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8389 ave 8389 max 8389 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:  976380 ave 976380 max 976380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976380
Ave neighs/atom = 244.095
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 = 272.47025121929, Press = 2.29816406819618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17517.309   -17517.309   -17656.648   -17656.648    269.55972    269.55972    43888.785    43888.785   -26.651852   -26.651852 
   12000   -17513.323   -17513.323   -17658.353   -17658.353     280.5709     280.5709    43885.571    43885.571    125.15457    125.15457 
Loop time of 58.4502 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.828     | 57.828     | 57.828     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19442    | 0.19442    | 0.19442    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38392    | 0.38392    | 0.38392    |   0.0 |  0.66
Other   |            | 0.04361    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8352 ave 8352 max 8352 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:  976498 ave 976498 max 976498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976498
Ave neighs/atom = 244.125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.297228385456, Press = 2.68703049243126
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17513.323   -17513.323   -17658.353   -17658.353     280.5709     280.5709    43885.571    43885.571    125.15457    125.15457 
   13000   -17513.922   -17513.922   -17657.158   -17657.158    277.09891    277.09891    43881.962    43881.962    486.88618    486.88618 
Loop time of 62.1002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.391 ns/day, 17.250 hours/ns, 16.103 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.596     | 61.596     | 61.596     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18509    | 0.18509    | 0.18509    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24452    | 0.24452    | 0.24452    |   0.0 |  0.39
Other   |            | 0.07409    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8433 ave 8433 max 8433 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:  976874 ave 976874 max 976874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976874
Ave neighs/atom = 244.219
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 = 272.363448650517, Press = 4.25844407052892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17513.922   -17513.922   -17657.158   -17657.158    277.09891    277.09891    43881.962    43881.962    486.88618    486.88618 
   14000   -17513.463   -17513.463   -17658.321   -17658.321    280.23719    280.23719    43912.346    43912.346   -806.38003   -806.38003 
Loop time of 58.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.467 ns/day, 16.355 hours/ns, 16.984 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.346     | 58.346     | 58.346     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15521    | 0.15521    | 0.15521    |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33526    | 0.33526    | 0.33526    |   0.0 |  0.57
Other   |            | 0.04183    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8297 ave 8297 max 8297 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:  976994 ave 976994 max 976994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976994
Ave neighs/atom = 244.249
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 = 272.492533314013, Press = 3.16678291927707
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17513.463   -17513.463   -17658.321   -17658.321    280.23719    280.23719    43912.346    43912.346   -806.38003   -806.38003 
   15000    -17512.69    -17512.69    -17656.54    -17656.54    278.28767    278.28767    43927.676    43927.676   -1376.5883   -1376.5883 
Loop time of 56.0385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.542 ns/day, 15.566 hours/ns, 17.845 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    | 55.428     | 55.428     | 55.428     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45449    | 0.45449    | 0.45449    |   0.0 |  0.81
Other   |            | 0.04192    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8381 ave 8381 max 8381 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:  976742 ave 976742 max 976742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976742
Ave neighs/atom = 244.185
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 = 272.736164283635, Press = -1.00068878127299
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17512.69    -17512.69    -17656.54    -17656.54    278.28767    278.28767    43927.676    43927.676   -1376.5883   -1376.5883 
   16000   -17511.939   -17511.939   -17653.458   -17653.458    273.77904    273.77904    43872.449    43872.449    920.19894    920.19894 
Loop time of 60.6382 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.425 ns/day, 16.844 hours/ns, 16.491 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.935     | 59.935     | 59.935     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15873    | 0.15873    | 0.15873    |   0.0 |  0.26
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.50252    | 0.50252    | 0.50252    |   0.0 |  0.83
Other   |            | 0.04194    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8333 ave 8333 max 8333 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:  976220 ave 976220 max 976220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976220
Ave neighs/atom = 244.055
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 = 272.836234695196, Press = -3.77760990629667
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17511.939   -17511.939   -17653.458   -17653.458    273.77904    273.77904    43872.449    43872.449    920.19894    920.19894 
   17000   -17515.039   -17515.039    -17659.08    -17659.08    278.65749    278.65749    43830.882    43830.882    2310.5522    2310.5522 
Loop time of 60.2235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.435 ns/day, 16.729 hours/ns, 16.605 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.556     | 59.556     | 59.556     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10502    | 0.10502    | 0.10502    |   0.0 |  0.17
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.50009    | 0.50009    | 0.50009    |   0.0 |  0.83
Other   |            | 0.06202    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8356 ave 8356 max 8356 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:  977132 ave 977132 max 977132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977132
Ave neighs/atom = 244.283
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 = 272.871724509842, Press = 2.25730753324124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17515.039   -17515.039    -17659.08    -17659.08    278.65749    278.65749    43830.882    43830.882    2310.5522    2310.5522 
   18000   -17511.105   -17511.105   -17652.097   -17652.097    272.75855    272.75855    43886.379    43886.379    419.72159    419.72159 
Loop time of 61.4645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.406 ns/day, 17.073 hours/ns, 16.270 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    | 60.965     | 60.965     | 60.965     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19448    | 0.19448    | 0.19448    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24372    | 0.24372    | 0.24372    |   0.0 |  0.40
Other   |            | 0.06161    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8382 ave 8382 max 8382 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:  978356 ave 978356 max 978356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978356
Ave neighs/atom = 244.589
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 = 272.882986472755, Press = 2.9174090790357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17511.105   -17511.105   -17652.097   -17652.097    272.75855    272.75855    43886.379    43886.379    419.72159    419.72159 
   19000   -17514.915   -17514.915   -17655.466   -17655.466    271.90515    271.90515     43897.58     43897.58   -207.16142   -207.16142 
Loop time of 62.1467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.390 ns/day, 17.263 hours/ns, 16.091 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.624     | 61.624     | 61.624     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095548   | 0.095548   | 0.095548   |   0.0 |  0.15
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40529    | 0.40529    | 0.40529    |   0.0 |  0.65
Other   |            | 0.02181    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8367 ave 8367 max 8367 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:  976604 ave 976604 max 976604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976604
Ave neighs/atom = 244.151
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 = 272.99651212914, Press = 1.86138088797626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17514.915   -17514.915   -17655.466   -17655.466    271.90515    271.90515     43897.58     43897.58   -207.16142   -207.16142 
   20000   -17514.609   -17514.609   -17655.562   -17655.562    272.68405    272.68405    43903.903    43903.903   -449.85249   -449.85249 
Loop time of 60.5416 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.817 hours/ns, 16.518 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.951     | 59.951     | 59.951     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13469    | 0.13469    | 0.13469    |   0.0 |  0.22
Output  | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 |   0.0 |  0.00
Modify  | 0.41426    | 0.41426    | 0.41426    |   0.0 |  0.68
Other   |            | 0.04186    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8369 ave 8369 max 8369 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:  976480 ave 976480 max 976480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976480
Ave neighs/atom = 244.12
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 = 273.049529763495, Press = 1.30376284581528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17514.609   -17514.609   -17655.562   -17655.562    272.68405    272.68405    43903.903    43903.903   -449.85249   -449.85249 
   21000   -17514.837   -17514.837   -17655.081   -17655.081    271.31075    271.31075    43905.608    43905.608   -466.73754   -466.73754 
Loop time of 61.2819 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.023 hours/ns, 16.318 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.829     | 60.829     | 60.829     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0749     | 0.0749     | 0.0749     |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3366     | 0.3366     | 0.3366     |   0.0 |  0.55
Other   |            | 0.04186    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8353 ave 8353 max 8353 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:  976450 ave 976450 max 976450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976450
Ave neighs/atom = 244.113
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 = 273.052576157472, Press = 0.511760297827849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17514.837   -17514.837   -17655.081   -17655.081    271.31075    271.31075    43905.608    43905.608   -466.73754   -466.73754 
   22000   -17510.684   -17510.684   -17652.609   -17652.609    274.56308    274.56308     43908.54     43908.54   -396.93769   -396.93769 
Loop time of 61.1908 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.412 ns/day, 16.997 hours/ns, 16.342 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.737     | 60.737     | 60.737     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084684   | 0.084684   | 0.084684   |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34719    | 0.34719    | 0.34719    |   0.0 |  0.57
Other   |            | 0.02179    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8368 ave 8368 max 8368 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:  976134 ave 976134 max 976134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976134
Ave neighs/atom = 244.034
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 = 273.022804348735, Press = -0.778099813138208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17510.684   -17510.684   -17652.609   -17652.609    274.56308    274.56308     43908.54     43908.54   -396.93769   -396.93769 
   23000    -17514.94    -17514.94   -17656.606   -17656.606    274.06224    274.06224    43856.129    43856.129    1411.5994    1411.5994 
Loop time of 61.2551 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.410 ns/day, 17.015 hours/ns, 16.325 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.785     | 60.785     | 60.785     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091804   | 0.091804   | 0.091804   |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29581    | 0.29581    | 0.29581    |   0.0 |  0.48
Other   |            | 0.082      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8331 ave 8331 max 8331 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:  975994 ave 975994 max 975994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975994
Ave neighs/atom = 243.999
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 = 273.087461632515, Press = -1.10409995336783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -17514.94    -17514.94   -17656.606   -17656.606    274.06224    274.06224    43856.129    43856.129    1411.5994    1411.5994 
   24000   -17512.036   -17512.036   -17654.726   -17654.726    276.04434    276.04434    43838.274    43838.274    2205.1119    2205.1119 
Loop time of 59.5687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.450 ns/day, 16.547 hours/ns, 16.787 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.955     | 58.955     | 58.955     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11449    | 0.11449    | 0.11449    |   0.0 |  0.19
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.43433    | 0.43433    | 0.43433    |   0.0 |  0.73
Other   |            | 0.06454    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8375 ave 8375 max 8375 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:  977238 ave 977238 max 977238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977238
Ave neighs/atom = 244.31
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 = 273.0796939191, Press = 2.80690943555318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17512.036   -17512.036   -17654.726   -17654.726    276.04434    276.04434    43838.274    43838.274    2205.1119    2205.1119 
   25000   -17515.878   -17515.878   -17654.579   -17654.579    268.32623    268.32623     43897.27     43897.27   -226.89935   -226.89935 
Loop time of 57.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.499 ns/day, 16.013 hours/ns, 17.347 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    | 57.037     | 57.037     | 57.037     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13416    | 0.13416    | 0.13416    |   0.0 |  0.23
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37539    | 0.37539    | 0.37539    |   0.0 |  0.65
Other   |            | 0.102      |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8375 ave 8375 max 8375 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:  977310 ave 977310 max 977310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 977310
Ave neighs/atom = 244.327
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 = 273.107439653139, Press = 2.2874191698344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17515.878   -17515.878   -17654.579   -17654.579    268.32623    268.32623     43897.27     43897.27   -226.89935   -226.89935 
   26000   -17510.857   -17510.857   -17652.215   -17652.215    273.46582    273.46582    43910.745    43910.745   -582.90306   -582.90306 
Loop time of 58.3303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.481 ns/day, 16.203 hours/ns, 17.144 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.598     | 57.598     | 57.598     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18494    | 0.18494    | 0.18494    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44537    | 0.44537    | 0.44537    |   0.0 |  0.76
Other   |            | 0.1019     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8410 ave 8410 max 8410 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:  976164 ave 976164 max 976164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976164
Ave neighs/atom = 244.041
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 = 273.165127665123, Press = 0.561100415930283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17510.857   -17510.857   -17652.215   -17652.215    273.46582    273.46582    43910.745    43910.745   -582.90306   -582.90306 
   27000    -17517.77    -17517.77   -17655.599   -17655.599    266.63932    266.63932    43898.645    43898.645   -383.79295   -383.79295 
Loop time of 57.9897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.490 ns/day, 16.108 hours/ns, 17.244 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.561     | 57.561     | 57.561     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093895   | 0.093895   | 0.093895   |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.29374    | 0.29374    | 0.29374    |   0.0 |  0.51
Other   |            | 0.04141    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  975566 ave 975566 max 975566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975566
Ave neighs/atom = 243.892
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 = 273.18250042446, Press = -0.414776694781823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17517.77    -17517.77   -17655.599   -17655.599    266.63932    266.63932    43898.645    43898.645   -383.79295   -383.79295 
   28000   -17512.343   -17512.343   -17656.421   -17656.421    278.72857    278.72857    43868.164    43868.164     948.1076     948.1076 
Loop time of 55.4183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.394 hours/ns, 18.045 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.961     | 54.961     | 54.961     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089604   | 0.089604   | 0.089604   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34645    | 0.34645    | 0.34645    |   0.0 |  0.63
Other   |            | 0.0217     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8330 ave 8330 max 8330 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:  976438 ave 976438 max 976438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976438
Ave neighs/atom = 244.109
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 = 273.199801273692, Press = -0.614007402986555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17512.343   -17512.343   -17656.421   -17656.421    278.72857    278.72857    43868.164    43868.164     948.1076     948.1076 
   29000    -17516.03    -17516.03   -17659.104   -17659.104    276.78664    276.78664    43828.879    43828.879    2330.9898    2330.9898 
Loop time of 52.5193 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.645 ns/day, 14.589 hours/ns, 19.041 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.039     | 52.039     | 52.039     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11415    | 0.11415    | 0.11415    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3045     | 0.3045     | 0.3045     |   0.0 |  0.58
Other   |            | 0.06176    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  976784 ave 976784 max 976784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976784
Ave neighs/atom = 244.196
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 = 273.185267894098, Press = 2.12995106649946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -17516.03    -17516.03   -17659.104   -17659.104    276.78664    276.78664    43828.879    43828.879    2330.9898    2330.9898 
   30000   -17519.243   -17519.243   -17659.079   -17659.079    270.52286    270.52286    43886.335    43886.335   0.57044123   0.57044123 
Loop time of 53.7984 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.205     | 53.205     | 53.205     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11473    | 0.11473    | 0.11473    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39738    | 0.39738    | 0.39738    |   0.0 |  0.74
Other   |            | 0.08163    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8340 ave 8340 max 8340 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:  978044 ave 978044 max 978044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 978044
Ave neighs/atom = 244.511
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 = 273.192697989342, Press = 2.76992259371816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17519.243   -17519.243   -17659.079   -17659.079    270.52286    270.52286    43886.335    43886.335   0.57044123   0.57044123 
   31000   -17514.256   -17514.256   -17656.145   -17656.145    274.49359    274.49359    43916.367    43916.367   -916.38351   -916.38351 
Loop time of 51.0469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.693 ns/day, 14.180 hours/ns, 19.590 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.387     | 50.387     | 50.387     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17419    | 0.17419    | 0.17419    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42371    | 0.42371    | 0.42371    |   0.0 |  0.83
Other   |            | 0.06153    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  976892 ave 976892 max 976892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976892
Ave neighs/atom = 244.223
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 = 273.120237667659, Press = 0.994989849092302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17514.256   -17514.256   -17656.145   -17656.145    274.49359    274.49359    43916.367    43916.367   -916.38351   -916.38351 
   32000   -17516.518   -17516.518   -17655.838   -17655.838    269.52296    269.52296    43897.771    43897.771   -300.54292   -300.54292 
Loop time of 48.4147 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.785 ns/day, 13.449 hours/ns, 20.655 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.916     | 47.916     | 47.916     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13464    | 0.13464    | 0.13464    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26282    | 0.26282    | 0.26282    |   0.0 |  0.54
Other   |            | 0.101      |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8357 ave 8357 max 8357 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:  976010 ave 976010 max 976010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976010
Ave neighs/atom = 244.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
43891.8278049239

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0