CP2K compiling on CRAYXC40 - cuda version using gnu compiler

[Aman Jindal]

Hello CP2K Users,

I am able to compile CP2K on CRAY-XC40 machine using 
CRAY-XC30-gfortran-cuda.psmp arch file, but I could not compile it with 
cuda (using CRAY-XC30-gfortran-cuda.psmp). In both the cases I linked 
plumed (installed prior) in the arch file. I am getting the following error 
in case of cuda version:

nvcc -c -D__FFTW3 -D__parallel -D__SCALAPACK  -D__ACC -D__DBCSR_ACC 
-D__PLUMED2 -D__HAS_smm_dnn -O3 -arch sm_35 
/mnt/lustre/ipc2/ipcvaish/cp2k-3.0/src/dbcsr/libsmm_acc/libcusmm/libcusmm.cu
Updating archive 
/mnt/lustre/ipc2/ipcvaish/cp2k-3.0/lib/CRAY-XC30-gfortran-cuda/psmp/libcusmm.a
ftn -c -D__FFTW3 -D__parallel -D__SCALAPACK  -D__ACC -D__DBCSR_ACC 
-D__PLUMED2 -D__HAS_smm_dnn -O3 -fopenmp  -funroll-loops -ffast-math 
-ftree-vectorize -ffree-form -ffree-line-length-512 
-D__COMPILE_ARCH="\"CRAY-XC30-gfortran-cuda\"" -D__COMPILE_DATE="\"Sat Apr 
16 05:34:10 CDT 2016\"" -D__COMPILE_HOST="\"clogin72\"" 
-D__COMPILE_REVISION="\"svn:16458\"" 
-D__DATA_DIR="\"/mnt/lustre/ipc2/ipcvaish/cp2k-3.0/data\"" 
-D__SHORT_FILE__="\"acc/acc_device.F\"" 
/mnt/lustre/ipc2/ipcvaish/cp2k-3.0/src/acc/acc_device.F 
No supported cpu target is set, CRAY_CPU_TARGET=x86-64 will be used.
Load a valid targeting module or set CRAY_CPU_TARGET
/mnt/lustre/ipc2/ipcvaish/cp2k-3.0/src/acc/../base/base_uses.f90:4.6:
    Included at /mnt/lustre/ipc2/ipcvaish/cp2k-3.0/src/acc/acc_device.F:11:

  USE base_hooks,                      ONLY: cp__a,&
      1
Fatal Error: Cannot read module file 'base_hooks.mod' opened at (1), 
because it was created by a different version of GNU Fortran
make[3]: *** [acc_device.o] Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2
 
Attached are the arch. files used for both the cases. Can you please figure 
what's going wrong, because I am scratching my head from more than a  week 
over this.

Thank you,
Aman
 
On Tuesday, April 12, 2016 at 3:43:54 PM UTC+5:30, Aman Jindal wrote:
>
> Dear CP2K users,
> I am beginner on cp2k. I compiled cp2k-3.0 on CRAYXC40 cuda version using 
> gnu compilers. While I am using the executable, cp2k.psmp to run cp2k jobs 
> I got the following error:
>
> Program received signal SIGILL: Illegal instruction.
>
> Backtrace for this error:
>
> Program received signal SIGILL: Illegal instruction.
>
> Backtrace for this error:
> #0  0x2AAAB4044467
> #1  0x2AAAB4043660
> #2  0x2AAAB4E8C91F
> #3  0x1EE7C38 in __cp_units_MOD_cp_unit_create
> #4  0x1A2E00E in __input_keyword_types_MOD_keyword_create
> #5  0xB98758 in __eri_mme_test_MOD_create_eri_mme_test_section
> #6  0x69D351 in __input_cp2k_MOD_create_cp2k_root_section
> #7  0x4327C3 in MAIN__ at cp2k.F:?
> #0  0x2AAAB4044467
> #1  0x2AAAB4043660
> #2  0x2AAAB4E8C91F
> #3  0x1EE7C38 in __cp_units_MOD_cp_unit_create
> #4  0x1A2E00E in __input_keyword_types_MOD_keyword_create
> #5  0xB98758 in __eri_mme_test_MOD_create_eri_mme_test_section
> #6  0x69D351 in __input_cp2k_MOD_create_cp2k_root_section
> #7  0x4327C3 in MAIN__ at cp2k.F:?
> _pmiu_daemon(SIGCHLD): [NID 00109] [c0-0c1s11n1] [Tue Apr 12 04:41:11 
> 2016] PE RANK 0 exit signal Illegal instruction
>
> I am sure that this error has something to do with the executable.
> Can anyone please help me in sorting out this error. Any help would be 
> appreciable.
>
> Thanks in advance
> Aman Jindal
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