CP2K 2.4.0 with CUDA ... problems with compilation

[la... at iu.edu]

Dear all,
This might be a bit of a daft problem, but I'm having trouble compiling on 
a Cray with K20 GPUs.  I need the 2.4.0 version to work with i-Pi's 
wrappers.

I got the code to compile with the following ARCH file and modules:

PrgEnv-gnu
gcc 4.8.2
cudatoolkit
cray-libsci/12.2.0
cray-mpich/6.3.2

Here's the arch file:

NVCC     = nvcc

CC       = cc

CPP      =

FC       = ftn

LD       = ftn

AR       = ar -r

HWTOPO   = yes

CPPFLAGS =

DFLAGS   = -D__GEMINI -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__parallel 
-D__SCALAPA$

        -D__HAS_smm_dnn -D__ELPA -D__HAS_NO_GETLOG -D__HAS_LIBGRID

CFLAGS   = $(DFLAGS)

FCFLAGS  = $(DFLAGS) -O3 -fopenmp -march=bdver1 -funroll-loops -ffast-math 
-ftr$

           -ffree-form -ffree-line-length-512 
-I$(HOME)/lib/elpa2011-gpu/includ$

LDFLAGS  = $(FCFLAGS)

NVFLAGS  = $(DFLAGS) -O3 --ptxas-options=-v --use_fast_math \

         --gpu-architecture=compute_35 --gpu-code=sm_35

LIBS     = $(HOME)/lib/libsmm_dnn.a -lfftw3 -lfftw3_threads \

           -lcudart -lrt $(HOME)/lib/elpa2011-gpu/lib/libelpa.a \

        -L$(HOME)/lib/libint/lib -lderiv -lint -lr12 \

        $(HOME)/lib/libgrid.a -lcuda -lrt -lcufft -lcublas


OBJECTS_ARCHITECTURE = machine_gfortran.o


The code compiled; however, when I tried to run the H2O-64 test case, I got


Program received signal SIGILL: Illegal instruction.


Backtrace for this error:

#0  0x2AAAB49D2467

#1  0x2AAAB49D1660

#2  0x2AAAB581A90F

#3  0x237002E in smm_dnn_22_16_22_

#4  0x20F0138 in smm_dnn_

#5  0x209F896 in __dbcsr_mm_stack_MOD_process_mm_stack_cpu

#6  0x205DC73 in __dbcsr_mm_driver_MOD_dbcsr_mm_driver_process_stack

#7  0x20588EE in __dbcsr_mm_csr_MOD_get_free_stack_column at 
dbcsr_mm_csr.F:?

#8  0x205D926 in __dbcsr_mm_csr_MOD_dbcsr_mm_csr_multiply

#9  0x205056E in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#10  0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#11  0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#12  0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#13  0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#14  0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#15  0x2050C1F in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#16  0x20509D1 in __dbcsr_mm_multrec_MOD_sparse_multrec at 
dbcsr_mm_multrec.F:?

#17  0x20519EA in __dbcsr_mm_multrec_MOD_dbcsr_mm_multrec_multiply

#18  0x2043236 in __dbcsr_mm_cannon_MOD_dbcsr_mm_cannon_multiply._omp_fn.3 
at dbcsr_mm_cannon.F:?

#19  0x204BEC3 in __dbcsr_mm_cannon_MOD_dbcsr_mm_cannon_multiply

#20  0x1FCF2FC in __dbcsr_operations_MOD_dbcsr_multiply_anytype

#21  0x1FD1A92 in __dbcsr_operations_MOD_dbcsr_multiply_d

#22  0x44221A in __cp_dbcsr_interface_MOD_cp_dbcsr_multiply_d

#23  0xFF7B0B in __cp_dbcsr_operations_MOD_cp_dbcsr_sm_fm_multiply

#24  0x17344B7 in __qs_initial_guess_MOD_calculate_first_density_matrix

#25  0x9ADFFD in __qs_scf_MOD_scf_env_initial_rho_setup at qs_scf.F:?

#26  0x9B1B72 in __qs_scf_MOD_init_scf_run

#27  0x9C18C2 in __qs_scf_MOD_scf

#28  0x822574 in __qs_energy_MOD_qs_energies

#29  0x843D4F in __qs_force_MOD_qs_forces

#30  0x4B3E2D in __force_env_methods_MOD_force_env_calc_energy_force

#31  0x641E75 in __md_run_MOD_qs_mol_dyn_low at md_run.F:?

#32  0x643061 in __md_run_MOD_qs_mol_dyn

#33  0x42FBAC in __cp2k_runs_MOD_cp2k_run

#34  0x430452 in __cp2k_runs_MOD_run_input

#35  0x429517 in MAIN__ at cp2k.F:?

_pmiu_daemon(SIGCHLD): [NID 00180] [c2-0c0s5n0] [Fri Jul 15 01:44:16 2016] 
PE RANK 0 exit signal Illegal instruction


Could someone please help me?


Thanks,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160714/5db72409/attachment.htm>