ABINIT Discussion Forums

Dear everyone,happy new year!
first I compile abinit with the command:
./configure --prefix=/opt/para3/abinit-7.10.5/build --enable-mpi="yes" --with-mpi-prefix="/opt/apps/intel16/cray_mpich/7.3.0/"

it goes with no error except that it tell's me:
make[2]: Nothing to be done for `install-exec-am'.

But when excute ./abinit <trf2_1.files the out file always stops at the first ITER STEP NUMBER 1 like that:
.......
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is 82pb.4.hgh
- pspatm: opening atomic psp file 82pb.4.hgh
- Hartwigsen-Goedecker-Hutter psp for Pb, from PRB58, 3641 (1998)
- 82.00000 4.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6175000
cc1 = 0.7531430; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.7052590; h11s= 1.9799270; h22s= -0.1649600; h33s= -0.8060600
rrp = 0.8466410; h11p= 0.8644200; h22p= -0.5409690; h33p= 0.0000000
k11p= 0.2077110; k22p= 0.0129480; k33p= 0.0000000
rrd = 0.9719390; h11d= 0.3749670; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292560; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
-----------------abinit stops at here and since then no new results anymore.
anyone knows how to fix it?
thank you!
BTW, the serial abinit can do the work correctly,I don't know why the parallel abinit can't do the job.
below is the configure information:
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 7.10.5
Build target : x86_64_linux_intel16.0
Build date : 20160214

=== Compiler Suite ===
C compiler : intel16.0
C++ compiler : intel16.0
Fortran compiler : intel16.0
CFLAGS : -g -O2 -vec-report0
CXXFLAGS : -g -O2 -vec-report0
FCFLAGS : -g -extend-source -vec-report0 -noaltparam -nofpscomp
FC_LDFLAGS : -static-intel -static-libgcc

=== Optimizations ===
Debug level : basic
Optimization level : standard
Architecture : intel_xeon

=== Multicore ===
Parallel build : yes
Parallel I/O : auto
openMP support : no
GPU support : no
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : none
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none

=== Experimental features ===
Bindings : @enable_bindings@
Exports : no
GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2 -xHost


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_INTEL CXX_INTEL FC_INTEL

HAVE_FC_ALLOCATABLE_DT... HAVE_FC_ASYNC HAVE_FC_COMMAND_ARGUMENT

HAVE_FC_COMMAND_LINE HAVE_FC_CONTIGUOUS HAVE_FC_CPUTIME

HAVE_FC_EXIT HAVE_FC_FLUSH HAVE_FC_GAMMA
.....................

Intel16 compiler is still not fully supported, which might be you issue.

Can you try to compile abinit with


Also, since you are using the intel compiler, your cluster might provide the Intel MKL for the linear algebra library which is far better that the netlib-fallback that you built within abinit.

Cheers

Jordan wrote:Intel16 compiler is still not fully supported, which might be you issue.

Can you try to compile abinit with

Code: Select all

./configure --prefix=/opt/para3/abinit-7.10.5/build --enable-mpi="yes" --with-mpi-prefix="/opt/apps/intel16/cray_mpich/7.3.0/"  FCFLAGS_OPTIM="-O2 -no-vec"

Also, since you are using the intel compiler, your cluster might provide the Intel MKL for the linear algebra library which is far better that the netlib-fallback that you built within abinit.

Cheers

hi,night,
it's still not working, but I changed to the gcc 4.9 compiled mpi and it works.thank you !