# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17648.467   -17648.467       -17800       -17800       293.15       293.15    43665.961    43665.961    3706.6953    3706.6953 
    1000   -17486.956   -17486.956   -17648.233   -17648.233    312.00095    312.00095    44102.235    44102.235    1333.7969    1333.7969 
Loop time of 123.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.225 hours/ns, 8.116 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.91     | 122.91     | 122.91     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038103   | 0.038103   | 0.038103   |   0.0 |  0.03
Output  | 5.4e-05    | 5.4e-05    | 5.4e-05    |   0.0 |  0.00
Modify  | 0.2492     | 0.2492     | 0.2492     |   0.0 |  0.20
Other   |            | 0.01878    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17486.956   -17486.956   -17648.233   -17648.233    312.00095    312.00095    44102.235    44102.235    1333.7969    1333.7969 
    2000   -17496.299   -17496.299   -17642.768   -17642.768    283.35486    283.35486    44119.264    44119.264    772.66172    772.66172 
Loop time of 127.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.308 hours/ns, 7.867 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.89     | 126.89     | 126.89     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038776   | 0.038776   | 0.038776   |   0.0 |  0.03
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.16082    | 0.16082    | 0.16082    |   0.0 |  0.13
Other   |            | 0.01855    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358798.0 ave      358798 max      358798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358798
Ave neighs/atom = 89.699500
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17496.299   -17496.299   -17642.768   -17642.768    283.35486    283.35486    44119.264    44119.264    772.66172    772.66172 
    3000   -17495.841   -17495.841   -17648.496   -17648.496    295.32043    295.32043    44133.482    44133.482   -230.34999   -230.34999 
Loop time of 123.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.333 hours/ns, 8.091 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.36     | 123.36     | 123.36     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037945   | 0.037945   | 0.037945   |   0.0 |  0.03
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.18415    | 0.18415    | 0.18415    |   0.0 |  0.15
Other   |            | 0.01925    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360308.0 ave      360308 max      360308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360308
Ave neighs/atom = 90.077000
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17495.841   -17495.841   -17648.496   -17648.496    295.32043    295.32043    44133.482    44133.482   -230.34999   -230.34999 
    4000   -17492.861   -17492.861   -17642.598   -17642.598    289.67632    289.67632    44137.344    44137.344    161.85594    161.85594 
Loop time of 122.047 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.902 hours/ns, 8.194 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.75     | 121.75     | 121.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037793   | 0.037793   | 0.037793   |   0.0 |  0.03
Output  | 4.14e-05   | 4.14e-05   | 4.14e-05   |   0.0 |  0.00
Modify  | 0.23761    | 0.23761    | 0.23761    |   0.0 |  0.19
Other   |            | 0.01859    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358966.0 ave      358966 max      358966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358966
Ave neighs/atom = 89.741500
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) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17492.861   -17492.861   -17642.598   -17642.598    289.67632    289.67632    44137.344    44137.344    161.85594    161.85594 
    5000   -17497.572   -17497.572   -17650.103   -17650.103    295.08239    295.08239    44152.933    44152.933   -1137.0915   -1137.0915 
Loop time of 123.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.292 hours/ns, 8.100 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.13     | 123.13     | 123.13     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058469   | 0.058469   | 0.058469   |   0.0 |  0.05
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.23828    | 0.23828    | 0.23828    |   0.0 |  0.19
Other   |            | 0.01869    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359424.0 ave      359424 max      359424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359424
Ave neighs/atom = 89.856000
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 = 291.942931801167, Press = 203.188416471362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17497.572   -17497.572   -17650.103   -17650.103    295.08239    295.08239    44152.933    44152.933   -1137.0915   -1137.0915 
    6000   -17491.819   -17491.819    -17638.91    -17638.91    284.55723    284.55723    44165.244    44165.244   -713.82869   -713.82869 
Loop time of 123.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.214 hours/ns, 8.119 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.91     | 122.91     | 122.91     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058052   | 0.058052   | 0.058052   |   0.0 |  0.05
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.18261    | 0.18261    | 0.18261    |   0.0 |  0.15
Other   |            | 0.01849    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358056.0 ave      358056 max      358056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358056
Ave neighs/atom = 89.514000
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 = 292.702745143545, Press = -14.7668011745166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17491.819   -17491.819    -17638.91    -17638.91    284.55723    284.55723    44165.244    44165.244   -713.82869   -713.82869 
    7000   -17497.217   -17497.217   -17648.321   -17648.321    292.32017    292.32017    44121.079    44121.079     376.2448     376.2448 
Loop time of 120.128 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.719 ns/day, 33.369 hours/ns, 8.324 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.84     | 119.84     | 119.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057843   | 0.057843   | 0.057843   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.20708    | 0.20708    | 0.20708    |   0.0 |  0.17
Other   |            | 0.01848    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359550.0 ave      359550 max      359550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359550
Ave neighs/atom = 89.887500
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 = 293.00784397785, Press = -26.4872208191164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17497.217   -17497.217   -17648.321   -17648.321    292.32017    292.32017    44121.079    44121.079     376.2448     376.2448 
    8000   -17494.384   -17494.384   -17648.906   -17648.906    298.93206    298.93206    44090.953    44090.953    1505.5568    1505.5568 
Loop time of 108.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.199 hours/ns, 9.198 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.48     | 108.48     | 108.48     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037934   | 0.037934   | 0.037934   |   0.0 |  0.03
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.1827     | 0.1827     | 0.1827     |   0.0 |  0.17
Other   |            | 0.01837    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358828.0 ave      358828 max      358828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358828
Ave neighs/atom = 89.707000
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 = 292.950381436057, Press = -4.53653359612228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17494.384   -17494.384   -17648.906   -17648.906    298.93206    298.93206    44090.953    44090.953    1505.5568    1505.5568 
    9000   -17497.253   -17497.253    -17646.43    -17646.43    288.59414    288.59414    44097.629    44097.629    1399.7102    1399.7102 
Loop time of 114.136 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.705 hours/ns, 8.761 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.82     | 113.82     | 113.82     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037513   | 0.037513   | 0.037513   |   0.0 |  0.03
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.25854    | 0.25854    | 0.25854    |   0.0 |  0.23
Other   |            | 0.01848    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359574.0 ave      359574 max      359574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359574
Ave neighs/atom = 89.893500
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 = 292.733396462137, Press = 5.99589764157069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17497.253   -17497.253    -17646.43    -17646.43    288.59414    288.59414    44097.629    44097.629    1399.7102    1399.7102 
   10000   -17496.282   -17496.282   -17644.924   -17644.924    287.55883    287.55883     44122.69     44122.69    573.31091    573.31091 
Loop time of 115.358 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.044 hours/ns, 8.669 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.03     | 115.03     | 115.03     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038156   | 0.038156   | 0.038156   |   0.0 |  0.03
Output  | 5e-05      | 5e-05      | 5e-05      |   0.0 |  0.00
Modify  | 0.23362    | 0.23362    | 0.23362    |   0.0 |  0.20
Other   |            | 0.05862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359772.0 ave      359772 max      359772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359772
Ave neighs/atom = 89.943000
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 = 292.648411803323, Press = 6.49483445369045
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17496.282   -17496.282   -17644.924   -17644.924    287.55883    287.55883     44122.69     44122.69    573.31091    573.31091 
   11000   -17491.538   -17491.538   -17647.871   -17647.871    302.43648    302.43648    44151.294    44151.294   -864.28917   -864.28917 
Loop time of 113.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.764 ns/day, 31.393 hours/ns, 8.848 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.68     | 112.68     | 112.68     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068383   | 0.068383   | 0.068383   |   0.0 |  0.06
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.2514     | 0.2514     | 0.2514     |   0.0 |  0.22
Other   |            | 0.01855    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359234.0 ave      359234 max      359234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359234
Ave neighs/atom = 89.808500
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 = 292.761932955924, Press = 5.95277133530131
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17491.538   -17491.538   -17647.871   -17647.871    302.43648    302.43648    44151.294    44151.294   -864.28917   -864.28917 
   12000   -17495.412   -17495.412   -17642.764   -17642.764    285.06338    285.06338    44190.473    44190.473   -2096.4517   -2096.4517 
Loop time of 111.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.974 hours/ns, 8.968 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.2      | 111.2      | 111.2      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038258   | 0.038258   | 0.038258   |   0.0 |  0.03
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.20938    | 0.20938    | 0.20938    |   0.0 |  0.19
Other   |            | 0.0588     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359224.0 ave      359224 max      359224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359224
Ave neighs/atom = 89.806000
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 = 293.088623727124, Press = 5.37526137186431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17495.412   -17495.412   -17642.764   -17642.764    285.06338    285.06338    44190.473    44190.473   -2096.4517   -2096.4517 
   13000   -17491.493   -17491.493   -17646.309   -17646.309    299.50154    299.50154    44211.722    44211.722   -3251.0219   -3251.0219 
Loop time of 118.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.726 ns/day, 33.054 hours/ns, 8.404 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.69     | 118.69     | 118.69     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058063   | 0.058063   | 0.058063   |   0.0 |  0.05
Output  | 6.69e-05   | 6.69e-05   | 6.69e-05   |   0.0 |  0.00
Modify  | 0.22432    | 0.22432    | 0.22432    |   0.0 |  0.19
Other   |            | 0.01891    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358960.0 ave      358960 max      358960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358960
Ave neighs/atom = 89.740000
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 = 293.135401054369, Press = -1.66587882575403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17491.493   -17491.493   -17646.309   -17646.309    299.50154    299.50154    44211.722    44211.722   -3251.0219   -3251.0219 
   14000   -17498.184   -17498.184   -17650.056   -17650.056     293.8065     293.8065    44145.921    44145.921   -920.12947   -920.12947 
Loop time of 113.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.618 hours/ns, 8.785 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.53     | 113.53     | 113.53     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052901   | 0.052901   | 0.052901   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.22808    | 0.22808    | 0.22808    |   0.0 |  0.20
Other   |            | 0.0185     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358108.0 ave      358108 max      358108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358108
Ave neighs/atom = 89.527000
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 = 293.339358182044, Press = -2.17593407241901
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17498.184   -17498.184   -17650.056   -17650.056     293.8065     293.8065    44145.921    44145.921   -920.12947   -920.12947 
   15000   -17494.157   -17494.157   -17643.632   -17643.632    289.16929    289.16929    44124.803    44124.803    627.64591    627.64591 
Loop time of 121.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.665 hours/ns, 8.251 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.96     | 120.96     | 120.96     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037963   | 0.037963   | 0.037963   |   0.0 |  0.03
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.18379    | 0.18379    | 0.18379    |   0.0 |  0.15
Other   |            | 0.01853    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358270.0 ave      358270 max      358270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358270
Ave neighs/atom = 89.567500
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 = 293.288610262915, Press = -0.671809761273384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17494.157   -17494.157   -17643.632   -17643.632    289.16929    289.16929    44124.803    44124.803    627.64591    627.64591 
   16000   -17492.179   -17492.179   -17647.167   -17647.167    299.83465    299.83465    44120.714    44120.714    463.15039    463.15039 
Loop time of 118.591 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.942 hours/ns, 8.432 timesteps/s
77.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.3      | 118.3      | 118.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037769   | 0.037769   | 0.037769   |   0.0 |  0.03
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.23395    | 0.23395    | 0.23395    |   0.0 |  0.20
Other   |            | 0.01861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359526.0 ave      359526 max      359526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359526
Ave neighs/atom = 89.881500
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 = 293.230411901124, Press = 1.42342603689888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17492.179   -17492.179   -17647.167   -17647.167    299.83465    299.83465    44120.714    44120.714    463.15039    463.15039 
   17000   -17498.873   -17498.873   -17648.837   -17648.837    290.11504    290.11504    44082.134    44082.134    1833.5043    1833.5043 
Loop time of 115.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.961 hours/ns, 8.691 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.81     | 114.81     | 114.81     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038409   | 0.038409   | 0.038409   |   0.0 |  0.03
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.1954     | 0.1954     | 0.1954     |   0.0 |  0.17
Other   |            | 0.01906    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359288.0 ave      359288 max      359288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359288
Ave neighs/atom = 89.822000
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 = 293.195444949072, Press = 3.33541701539609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17498.873   -17498.873   -17648.837   -17648.837    290.11504    290.11504    44082.134    44082.134    1833.5043    1833.5043 
   18000   -17493.841   -17493.841   -17645.536   -17645.536    293.46533    293.46533    44092.635    44092.635    1746.0204    1746.0204 
Loop time of 118.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.006 hours/ns, 8.416 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.56     | 118.56     | 118.56     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0381     | 0.0381     | 0.0381     |   0.0 |  0.03
Output  | 3.33e-05   | 3.33e-05   | 3.33e-05   |   0.0 |  0.00
Modify  | 0.20849    | 0.20849    | 0.20849    |   0.0 |  0.18
Other   |            | 0.01855    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359536.0 ave      359536 max      359536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359536
Ave neighs/atom = 89.884000
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 = 293.065177862435, Press = 6.37660769969107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17493.841   -17493.841   -17645.536   -17645.536    293.46533    293.46533    44092.635    44092.635    1746.0204    1746.0204 
   19000   -17500.026   -17500.026    -17649.66    -17649.66    289.47715    289.47715    44123.685    44123.685   -50.596399   -50.596399 
Loop time of 119.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.721 ns/day, 33.267 hours/ns, 8.350 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.49     | 119.49     | 119.49     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048329   | 0.048329   | 0.048329   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.19963    | 0.19963    | 0.19963    |   0.0 |  0.17
Other   |            | 0.01886    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      360420.0 ave      360420 max      360420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 360420
Ave neighs/atom = 90.105000
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 = 293.022638459457, Press = 4.99502927392783
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17500.026   -17500.026    -17649.66    -17649.66    289.47715    289.47715    44123.685    44123.685   -50.596399   -50.596399 
   20000   -17492.454   -17492.454   -17649.033   -17649.033    302.91218    302.91218    44150.937    44150.937    -967.5136    -967.5136 
Loop time of 119.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.208 hours/ns, 8.365 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.27     | 119.27     | 119.27     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078505   | 0.078505   | 0.078505   |   0.0 |  0.07
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.18322    | 0.18322    | 0.18322    |   0.0 |  0.15
Other   |            | 0.01861    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358956.0 ave      358956 max      358956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358956
Ave neighs/atom = 89.739000
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 = 292.953365559557, Press = 3.25275553889586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17492.454   -17492.454   -17649.033   -17649.033    302.91218    302.91218    44150.937    44150.937    -967.5136    -967.5136 
   21000   -17498.959   -17498.959   -17648.569   -17648.569     289.4308     289.4308    44146.189    44146.189   -859.61123   -859.61123 
Loop time of 116.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.235 hours/ns, 8.617 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.79     | 115.79     | 115.79     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03782    | 0.03782    | 0.03782    |   0.0 |  0.03
Output  | 6.26e-05   | 6.26e-05   | 6.26e-05   |   0.0 |  0.00
Modify  | 0.20192    | 0.20192    | 0.20192    |   0.0 |  0.17
Other   |            | 0.01849    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358870.0 ave      358870 max      358870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358870
Ave neighs/atom = 89.717500
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 = 292.831597804032, Press = 2.18154522445536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17498.959   -17498.959   -17648.569   -17648.569     289.4308     289.4308    44146.189    44146.189   -859.61123   -859.61123 
   22000   -17494.292   -17494.292   -17644.634   -17644.634    290.84624    290.84624    44148.038    44148.038   -503.54932   -503.54932 
Loop time of 115.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.201 hours/ns, 8.626 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.68     | 115.68     | 115.68     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037923   | 0.037923   | 0.037923   |   0.0 |  0.03
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.18365    | 0.18365    | 0.18365    |   0.0 |  0.16
Other   |            | 0.01854    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      358956.0 ave      358956 max      358956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 358956
Ave neighs/atom = 89.739000
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 = 292.923547587321, Press = 1.35877195089271
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17494.292   -17494.292   -17644.634   -17644.634    290.84624    290.84624    44148.038    44148.038   -503.54932   -503.54932 
   23000   -17491.836   -17491.836   -17641.987   -17641.987      290.477      290.477    44142.623    44142.623    64.373401    64.373401 
Loop time of 112.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.225 hours/ns, 8.896 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.18     | 112.18     | 112.18     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037607   | 0.037607   | 0.037607   |   0.0 |  0.03
Output  | 2.86e-05   | 2.86e-05   | 2.86e-05   |   0.0 |  0.00
Modify  | 0.16798    | 0.16798    | 0.16798    |   0.0 |  0.15
Other   |            | 0.01846    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359284.0 ave      359284 max      359284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359284
Ave neighs/atom = 89.821000
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 = 292.96951825705, Press = 0.949284610550366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17491.836   -17491.836   -17641.987   -17641.987      290.477      290.477    44142.623    44142.623    64.373401    64.373401 
   24000   -17495.469   -17495.469   -17644.608   -17644.608    288.52021    288.52021    44143.017    44143.017   -326.11854   -326.11854 
Loop time of 116.872 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.464 hours/ns, 8.556 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.58     | 116.58     | 116.58     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062862   | 0.062862   | 0.062862   |   0.0 |  0.05
Output  | 7.48e-05   | 7.48e-05   | 7.48e-05   |   0.0 |  0.00
Modify  | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.17
Other   |            | 0.01987    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359582.0 ave      359582 max      359582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359582
Ave neighs/atom = 89.895500
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 = 293.041259510076, Press = 0.806484764117063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17495.469   -17495.469   -17644.608   -17644.608    288.52021    288.52021    44143.017    44143.017   -326.11854   -326.11854 
   25000   -17490.374   -17490.374   -17645.952   -17645.952    300.97628    300.97628    44158.427    44158.427   -906.99688   -906.99688 
Loop time of 117.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.529 hours/ns, 8.539 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.81     | 116.81     | 116.81     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037788   | 0.037788   | 0.037788   |   0.0 |  0.03
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.24101    | 0.24101    | 0.24101    |   0.0 |  0.21
Other   |            | 0.01844    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      359140.0 ave      359140 max      359140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 359140
Ave neighs/atom = 89.785000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44132.4396355998

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0