lammps fortran version, FFT problem

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1

Hi.

I’m trying to run lammps fortran version. Executable file is made very well.

However, the problem is that it suddenly stops and shows segmental error when calling FFT.
The location, where error occurs, is ‘call fft_3d_create_plan’ of subroutine pppm_coeff.

I used provided ‘in.lc.big.pppm’ and ‘data.lc.big’ as a input script and data file which are provided as an example by lammps2001.

I have some reason to have to use lammps in fortran version.

Please let me know the reason why this segmental error happens.

Below are a modified ‘Makefile.linux’, output file ‘log.lammps’ and error message.

Thanks.

From eun-jung.

1. Makefile.linux

Makefile for Dell box with Debian linux

SHELL = /bin/sh
#.IGNORE:

System-specific settings

F90 = mpif90
F90FLAGS = -O3 -w -I/opt/mpi/intel/openmpi-1.4.1/include
CC = mpicc
CCFLAGS = -O3 -I/opt/mpi/intel/openmpi-1.4.1/include
-I/opt/fftw/2.1.5/intel-11.1/openmpi-1.4.1/double/include -DFFT_FFTW
LINK = mpif90
LINKFLAGS = -O3 -L/opt/fftw/2.1.5/intel-11.1/openmpi-1.4.1/double/lib -L/opt/mpi/intel/openmpi-1.4.1/lib
USRLIB =
SYSLIB = -lfftw -lmpi_f90
SIZE = size

Link rule

(EXE): (OBJ)
(LINK) (LINKFLAGS) (OBJ) (USRLIB) (SYSLIB) -o (EXE)
(SIZE) (EXE)

Compilation rules

.f.o:
@cp < .F
(F90) (F90FLAGS) -c *.F @rm .F

.c.o:
(CC) (CCFLAGS) -c $<

Individual dependencies

include Makefile.depend

2

Hi.

I'm trying to run lammps fortran version. Executable file is made very
well.

​please use the C++ version.​ the Fortran version is essentially
unmaintained and abandoned.

axel.

3

While using FFTW with the Fortran LAMMPS version
worked 10 years ago, it’s likely that FFTW has changed

(or you are using a newer version than existed 10 years

ago), and hence the interface between the 2 codes is
now broken (at least with the FFTW version you are using).

As Axel said, we have little motivation to fix such issues.

Steve

4

While using FFTW with the Fortran LAMMPS version
worked 10 years ago, it's likely that FFTW has changed
(or you are using a newer version than existed 10 years
ago), and hence the interface between the 2 codes is
now broken (at least with the FFTW version you are using).

​to be fair, fftw-2.1.5 was released in 1999 (hard to believe that it has
been *that* long ago) and the API has thus not changed since.

​nevertheless, that are plenty of things that can have gone wrong and also
the FFTW developers have long ago declared FFTW-2.x as obsolete and
deprecated because of some fundamental design flaws that are addressed in
FFTW-3.x​

​axel.​