[ase-users] Lammps Pt test fails due to unknown eam potential

[Ask Hjorth Larsen]

Hello,

I was trying to compile a recent LAMMPS (22 Aug 2018)
and run the lammpsrun/Pt_md_constraints_multistep.py test:

ase test /home/askhl/src/ase/ase/test/lammpsrun/Pt_md_constraints_multistep.py
--calculators=lammpsrun

However I get this error:

### interactions
pair_style eam
ERROR: Unknown pair style eam (../force.cpp:262)
Last command: pair_style eam

I have not compiled or used Lammps before, so I may simply be doing
something wrong.  However the test passes when I use the lammps
provided with debian, which is called 0~20161109.git9806da6-7.  Might
it be that the most recent Lammps does not have that kind of
potential, or did I mess up the compilation (used cmake with basically
no extra configuration).

More info obtained by setting tmp_dir and looking at things below.

Any help would be appreciated.

Best regards
Ask

Input file generated by ASE:
--------------------
$ cat in_lammps000001w8rfw53_
# (written by ASE)
clear
variable dump_file string
"/home/aimsuser/testlammps/out/trj_lammps000001n6v3qle_"
variable data_file string
"/home/aimsuser/testlammps/out/data_lammps000001i4lcno3c"
units metal
boundary p p s
atom_modify sort 0 0.0

read_data /home/aimsuser/testlammps/out/data_lammps000001i4lcno3c

### interactions
pair_style eam
pair_coeff 1 1 Pt_u3.eam

### run
fix fix_nve all nve
dump dump_all all custom 1
/home/aimsuser/testlammps/out/trj_lammps000001n6v3qle_ id type x y z
vx vy vz fx fy fz
thermo_style custom step temp press cpu pxx pyy pzz pxy pxz pyz ke pe
etotal vol lx ly lz atoms
thermo_modify flush yes
thermo 1
run 0
print "__end_of_ase_invoked_calculation__"
log /dev/stdout


Output of calculation using lammps from debian:
----------------------------------------------
$ lammps < in_lammps000001w8rfw53_
LAMMPS (9 Nov 2016)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
  using 1 OpenMP thread(s) per MPI task
Reading data file ...
  triclinic box = (0 0 0) to (27.7186 24.005 69.0529) with tilt (-13.8593 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
Reading potential file Pt_u3.eam with DATE: 2007-06-11
Neighbor list info ...
  1 neighbor list requests
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 12 7 3
Setting up Verlet run ...
  Unit style    : metal
  Current step  : 0
  Time step     : 0.001
Memory usage per processor = 3.9235 Mbytes
Step Temp Press CPU Pxx Pyy Pzz Pxy Pxz Pyz KinEng PotEng TotEng
Volume Lx Ly Lz Atoms
       0            0   -99591.425            0   -114534.53
-114534.53   -69705.222 -1.2231988e-05 -5.6701194e-06 -9.254435e-06
        0   -2758.6375   -2758.6375    6032.8181    27.718586
24.004999    9.0666628      500
Loop time of 3.27732e-06 on 1 procs for 0 steps with 500 atoms

0.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 3.277e-06  |            |       |100.00

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    846 ave 846 max 846 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    16700 ave 16700 max 16700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 16700
Ave neighs/atom = 33.4
Neighbor list builds = 0
Dangerous builds = 0
__end_of_ase_invoked_calculation__
Total wall time: 0:00:00
Total wall time: 0:00:00

Output of calculation using newly compiled lammps:
----------------------------------------------------------------------
$ lmp_serial < in_lammps000001w8rfw53_
LAMMPS (22 Aug 2018)
Reading data file ...
  triclinic box = (0 0 0) to (27.7186 24.005 69.0529) with tilt (-13.8593 0 0)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
ERROR: Unknown pair style eam (../force.cpp:262)
Last command: pair_style eam