[ase-users] Lammps Pt test fails due to unknown eam potential
laavakyan
laavakyan at sfedu.ru
Tue Sep 25 14:48:20 CEST 2018
Hello, Ask,
may be compilation should be performed with extensions?
Try
make yes-MANYBODY
or
make yes-USER-MEAMC
and recompile
Thanks for the care for lammpsrun calculator,
Best regards,
Leon
On 25.09.2018 13:00, ase-users-request at listserv.fysik.dtu.dk wrote:
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> 1. Lammps Pt test fails due to unknown eam potential
> (Ask Hjorth Larsen)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 24 Sep 2018 17:42:25 +0200
> From: Ask Hjorth Larsen <asklarsen at gmail.com>
> To: ase-users <ase-users at listserv.fysik.dtu.dk>
> Subject: [ase-users] Lammps Pt test fails due to unknown eam potential
> Message-ID:
> <CACu53wkkrJ3hy_AoP6M+5-0LcHz=AzzN4K4GoYgv1P75hqcpyw at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> 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
>
>
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