installation problem with USER-PHONON

LAMMPS LAMMPS Mailing List Mirror
1

Dear All,

I tried to install lammps with USER-PHONON package on readhat 6.3 64bit machine. I installed FFTW wraper for it:

  1. FFT wrappers are compiled:
    [root@…5770…9… src]# ls -l Obj_mpi/fft3d*
    -rw-r–r-- 1 root root 2295 Oct 1 12:11 Obj_mpi/fft3d.d
    -rw-r–r-- 1 root root 80168 Oct 1 12:11 Obj_mpi/fft3d.o
    -rw-r–r-- 1 root root 1342 Oct 1 12:11 Obj_mpi/fft3d_wrap.d
    -rw-r–r-- 1 root root 30232 Oct 1 12:11 Obj_mpi/fft3d_wrap.o
  2. All relevant packages are included:
    [root@…5770…9… src]# make ps | grep YES
    Installed YES: package ASPHERE
    Installed YES: package BODY
    Installed YES: package CLASS2
    Installed YES: package COLLOID
    Installed YES: package CORESHELL
    Installed YES: package DIPOLE
    Installed YES: package FLD
    Installed YES: package GRANULAR
    Installed YES: package KSPACE
    Installed YES: package MANYBODY
    Installed YES: package MC
    Installed YES: package MISC
    Installed YES: package MOLECULE
    Installed YES: package MPIIO
    Installed YES: package OPT
    Installed YES: package PERI
    Installed YES: package PYTHON
    Installed YES: package QEQ
    Installed YES: package REPLICA
    Installed YES: package RIGID
    Installed YES: package SHOCK
    Installed YES: package SNAP
    Installed YES: package SRD
    Installed YES: package VORONOI
    Installed YES: package XTC
    Installed YES: package USER-CG-CMM
    Installed YES: package USER-DIFFRACTION
    Installed YES: package USER-DRUDE
    Installed YES: package USER-EFF
    Installed YES: package USER-FEP
    Installed YES: package USER-LB
    Installed YES: package USER-MISC
    Installed YES: package USER-MOLFILE
    Installed YES: package USER-PHONON
    Installed YES: package USER-QTB
    Installed YES: package USER-REAXC
    Installed YES: package USER-SPH
    Installed YES: package USER-PHONON

But I got the following error:

The error still exists:
…/fix_phonon.cpp(140): error: no instance of constructor “LAMMPS_NS::FFT3d::FFT3d” matches the argument list
argument types are: (LAMMPS_NS::LAMMPS *, MPI_Comm, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int, int *)
fft = new FFT3d(lmp,world,nz,ny,nx,0,nz-1,0,ny-1,nxlo,nxhi,0,nz-1,0,ny-1,nxlo,nxhi,0,0,&mysize);

It installs fine without USER-PHONON package. If anybody has faced similar problem, please suggest me how to fix it. I tried with fftw 2.1.5 version as well.

Thanks and regards,

Chandana

2

Dear All,

I tried to install lammps with USER-PHONON package on readhat 6.3 64bit
machine. I installed FFTW wraper for it:

which *version* of LAMMPS?​

1. FFT wrappers are compiled:
[[email protected]... src]# ls -l Obj_mpi/fft3d*

​compiling applications as root is a *very* bad idea,​

-rw-r--r-- 1 root root 2295 Oct 1 12:11 Obj_mpi/fft3d.d
-rw-r--r-- 1 root root 80168 Oct 1 12:11 Obj_mpi/fft3d.o
-rw-r--r-- 1 root root 1342 Oct 1 12:11 Obj_mpi/fft3d_wrap.d
-rw-r--r-- 1 root root 30232 Oct 1 12:11 Obj_mpi/fft3d_wrap.o
2. All relevant packages are included:
[[email protected]... src]# make ps | grep YES

​the only package that matters is KSPACE and the fix phonon code will not
be installed when it is missing.

[...]
​

But I got the following error:

The error still exists:
../fix_phonon.cpp(140): error: no instance of constructor
"LAMMPS_NS::FFT3d::FFT3d" matches the argument list
            argument types are: (LAMMPS_NS::LAMMPS *, MPI_Comm, int, int,
int, int, int, int, int, int, int, int, int, int, int, int, int, int, int,
int *)
    fft = new
FFT3d(lmp,world,nz,ny,nx,0,nz-1,0,ny-1,nxlo,nxhi,0,nz-1,0,ny-1,nxlo,nxhi,0,0,&mysize);

It installs fine without USER-PHONON package. If anybody has faced
similar problem, please suggest me how to fix it. I tried with fftw 2.1.5
version as well.

​the use of the FFT library has no relation to the error.
you must be using an outdated version of LAMMPS or the USER-PHONON package
or both. the error message indicates that the error happens on line 140,
but in the current version, this statement (in the correct form) is on line
160. the code has been practically unchanged since january 2014...

​the fix is simple. download a *current* version of the LAMMPS sources or
install the precompiled LAMMPS rpms for Red Hat 6.x

axel.

3

Not sure if that’s related, but if you’re using the -DFFT_SINGLE setting in the FFT_INC variable, try taking it away.

Arthur

4

Not sure if that’s related, but if you’re using the -DFFT_SINGLE setting
in the FFT_INC variable, try taking it away.

​it cannot be related. the reported error message is due to a change in the
API of the 3d-FFT wrapper class that was made about two years ago, when we
integrated support for using collective operations in 3d-FFTs to improve
performance on IBM bluegene-type hardware.

​that being said, USER-PHONON is indeed currently incompatible with
-DFFT_SINGLE, but that is easily remedied, and the error message would be
different, too.

axel.​