[CP2K:2678] Re: compile the latest version of cp2k with g95

Hou Zhufeng vale... at gmail.com
Wed Apr 21 14:48:33 UTC 2010
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Dear axel,

Sorry for spelling your name wrong in my last reply.

After trying many times for the compilation and installment of scalpack,
openmpi, and cp2k with g95, finally I obtained an useable cp2k.popt. The
problem comes from the compilation of BLACS with g95.  After removing
"TRANSCOMM = -DCSameF77" in the Bmake.inc and recompiling BLACS, the problem
is solved.  If "TRANSCOMM = -DCSameF77" is added into "Bmake.inc, it will
lead to a warning message when BI_MPI_F77_to_c_trans_comm.c in BLACS is
compiled.

Cheers

Zh


On Wed, Apr 21, 2010 at 10:56 PM, Hou Zhufeng <vale... at gmail.com> wrote:

> Dear Alex,
>
> Thank you very much for your reply.
>
> In the source codes of cp2k "message_r_passing.F", there is a comment as
> follows:
> "
>     ! requires that your MPI installation matches your Fortran compiler...
> be aware
>     ! e.g. on a 64 bit machine, NAG will require MPI_ADDRESS_KIND=4, and
> gfortran MPI_ADDRESS_KIND=8
> "
> Are the error messages related to the "MPI_ADDRESS_KIND"?  How can we make
> MPI_ADDRESS_KIND=8 when installing openmpi with g95?
> Actually, when the "message_passing.f90" and "dbcsr_message_passing.f90"
> were compiled with openmpi and g95, some warning messages appeared:
> for example:
>     Included at dbcsr_message_passing.f90:1822
>
>     CALL MPI_WIN_CREATE(range, winsize, data_type_size,&
>                         2
> Warning (155): Inconsistent types (COMPLEX(8)/INTEGER(4)) in actual
> argument lists at (1) and (2)
>
>
> Zh
>
>
>
> On Wed, Apr 21, 2010 at 10:19 PM, Axel <akoh... at gmail.com> wrote:
>
>>
>> On Apr 21, 8:43 am, zh <vale... at gmail.com> wrote:
>> > Dear all,
>> >
>> > I tried to compile the latest version (e.g. 2.1.223) of cp2k with g95,
>> > scalapck (0.96), openmpi-1.4.1. The g95 installed on my computer
>> > cluster is the 0.92 version built on Linux x86_64/EMT64 (32 bit
>> > D.I.).  The fftw3, openmpi, and scalapack are compiled with this
>> > version of g95 and installed on my machines.The following arch file
>> > was used for compiling cp2k:
>>
>> as you can see from the stack trace, the error
>> is coming from openmpi and thus unlikely to be
>> compiler dependent.
>>
>> what you see on the XT5 is very likely a different issue.
>>
>> axel.
>>
>>
>>
>>
>> > CC       = cc
>> > CPP      = /usr/bin/cpp
>> > FC       = /work/z-hou/soft/openmpi-g95/bin/mpif90
>> > LD       = /work/z-hou/soft/openmpi-g95/bin/mpif90
>> > AR       = ar -r
>> > DFLAGS   = -D__G95 -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -
>> > D__FFTW3
>> > G95_INC  = /work/z-hou/soft/fftw3-g95/include
>> > CPPFLAGS = -C -traditional  $(DFLAGS) -I$(G95_INC)
>> > FCFLAGS  = $(DFLAGS) -I$(G95_INC) -ffree-form -fno-underscoring  -O1 -
>> > ffast-math -cpp -g -fbounds-check -ftrace=full   -funroll-loops
>> > LDFLAGS  = $(FCFLAGS)
>> > G95_LIB = /work/z-hou/scalapack_installer_0.96/lib
>> > LIBS     = $(G95_LIB)/libscalapack.a \
>> >            $(G95_LIB)/blacsC.a \
>> >            $(G95_LIB)/blacsF77.a \
>> >            $(G95_LIB)/blacs.a \
>> >            $(G95_LIB)/libreflapack.a \
>> >            $(G95_LIB)/librefblas.a \
>> >            /work/z-hou/soft/fftw3-g95/lib/libfftw3.a
>> >
>> > OBJECTS_ARCHITECTURE = machine_g95.o
>> >
>> > The binary module of cp2k (i.e., cp2k.popt) is successfully obtained
>> > with the above arch file. But when I run it in parallel manner, the
>> > following errors were met:
>> >
>> > [pcc-hs36:16109] *** Process received signal ***
>> > [pcc-hs36:16109] Signal: Segmentation fault (11)
>> > [pcc-hs36:16109] Signal code:  (128)
>> > [pcc-hs36:16109] Failing at address: (nil)
>> > [pcc-hs36:16109] [ 0] /lib64/libpthread.so.0 [0x382700e7c0]
>> > [pcc-hs36:16109] [ 1] /work/z-hou/soft/openmpi-g95/lib/libmpi.so.0
>> > [0x2b66ad6d1c9b]
>> > [pcc-hs36:16109] [ 2] /work/z-hou/soft/openmpi-g95/lib/libmpi.so.
>> > 0(PMPI_Group_incl+0x172) [0x2b66ad6f87d2]
>> > [pcc-hs36:16109] [ 3] /work/z-hou/bin/cp2k.sopt(BI_TransUserComm+0x52)
>> > [0x34957e2]
>> > [pcc-hs36:16109] [ 4] /work/z-hou/bin/cp2k.sopt(blacs_gridmap+0x10d)
>> > [0x348dc0d]
>> > [pcc-hs36:16109] [ 5] /work/z-hou/bin/cp2k.sopt(blacs_gridinit+0xbb)
>> > [0x348dadb]
>> > [pcc-hs36:16109] [ 6] /work/z-hou/bin/
>> > cp2k.sopt(cp_blacs_calls_MP_cp_blacs_gridinit+0x4c) [0x2cc830c]
>> > [pcc-hs36:16109] [ 7] /work/z-hou/bin/
>> > cp2k.sopt(cp_blacs_env_MP_cp_blacs_env_create+0x542) [0x1b1984a]
>> > [pcc-hs36:16109] [ 8] /work/z-hou/bin/
>> > cp2k.sopt(qs_environment_types_MP_init_qs_env+0x1098) [0xb1ef24]
>> > [pcc-hs36:16109] [ 9] /work/z-hou/bin/
>> > cp2k.sopt(qs_environment_types_MP_qs_env_create+0x122) [0xb21b4d]
>> > [pcc-hs36:16109] [10] /work/z-hou/bin/
>> > cp2k.sopt(qs_main_MP_quickstep_create_force_env+0x12b) [0xcff143]
>> > [pcc-hs36:16109] [11] /work/z-hou/bin/
>> > cp2k.sopt(f77_interface_MP_create_force_env+0x1c15) [0x4f515b]
>> > [pcc-hs36:16109] [12] /work/z-hou/bin/cp2k.sopt(cp2k_runs_MP_cp2k_run
>> > +0x1b83) [0x4afc53]
>> > [pcc-hs36:16109] [13] /work/z-hou/bin/cp2k.sopt(cp2k_runs_MP_run_input
>> > +0x24d) [0x4bab8b]
>> > [pcc-hs36:16109] [14] /work/z-hou/bin/cp2k.sopt(MAIN_+0x154b)
>> > [0x4ad1cb]
>> > [pcc-hs36:16109] [15] /work/z-hou/bin/cp2k.sopt(main+0xe) [0x366f97e]
>> > [pcc-hs36:16109] [16] /lib64/libc.so.6(__libc_start_main+0xf4)
>> > [0x382641d994]
>> > [pcc-hs36:16109] [17] /work/z-hou/bin/cp2k.sopt [0x4abbe9]
>> > [pcc-hs36:16109] *** End of error message ***
>> >
>> --------------------------------------------------------------------------
>> > mpirun noticed that process rank 0 with PID 16109 on node pcc-hs36
>> > exited on signal 11 (Segmentation fault).
>> >
>> --------------------------------------------------------------------------
>> >
>> > From searching the solution of the similar problem on internet, it
>> > seems to be related to how fortran compiler handles the 32 bit and 64
>> > bit in mpi. But I did not find out the exact solution.
>> >
>> > I also tried the 0.92 version of g95 built on Linux x86_64/EMT64 (64
>> > bit D.I.). The same errors were met.  I also suffered this terrible
>> > problem when I used the intel fortran compiler on a same machine and
>> > the pgi fortran compiler on a CARY-XT5 machine to compile the latest
>> > version of cp2k. If anyone can give me some helps or hints to fix this
>> > problem, I will greatly appreciate him.
>> >
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