[CP2K-user] [CP2K:18650] Re: Install issues with IBM Power9 processors with Nvidia V100 GPU
Nathan Keilbart
nathankeilbart at gmail.com
Tue Apr 11 18:13:47 UTC 2023
Seems my last post didn't go through. I will clarify in saying that I had
to disable SIRIUS as it seems to hard code in the depedency of COSMA which
enabled it everytime I was installing. It just seemed easier at that point
to at least get a working binary.
I have recompiled with the SIRIUS and COSMA library enabled. Here is the
output when I run the input.
error: GPU API call : unspecified launch failure
terminate called after throwing an instance of 'std::runtime_error'
what(): GPU ERROR
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
error: GPU API call : unspecified launch failure
terminate called after throwing an instance of 'std::runtime_error'
what(): GPU ERROR
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x20002885b34f in ???
#1 0x200028859c17 in ???
#2 0x2000000504d7 in ???
#0 0x20002885b34f in ???
#1 0x200028859c17 in ???
#2 0x2000000504d7 in ???
#3 0x200028cafcb0 in __GI_raise
at ../nptl/sysdeps/unix/sysv/linux/raise.c:55
#3 0x200028cafcb0 in __GI_raise
at ../nptl/sysdeps/unix/sysv/linux/raise.c:55
#4 0x200028cb200b in __GI_abort
at /usr/src/debug/glibc-2.17-c758a686/stdlib/abort.c:90
#5 0x200011e3eda3 in ???
#6 0x200011e3b5d3 in ???
#7 0x200011e3b623 in ???
#8 0x200011e3baa7 in ???
#4 0x200028cb200b in __GI_abort
at /usr/src/debug/glibc-2.17-c758a686/stdlib/abort.c:90
#5 0x200011e3eda3 in ???
#6 0x200011e3b5d3 in ???
#7 0x200011e3b623 in ???
#8 0x200011e3baa7 in ???
#9 0x13a41fdb in check_runtime_status
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/libs/Tiled-MM/src/Tiled-MM/util.hpp:17
#9 0x13a41fdb in check_runtime_status
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/libs/Tiled-MM/src/Tiled-MM/util.hpp:17
#10 0x13a45c6f in _ZN3gpu4gemmIdEEvRNS_9mm_handleIT_EEPS2_S5_S5_iiiS2_S2_bb
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/libs/Tiled-MM/src/Tiled-MM/tiled_mm.cpp:480
#10 0x13a45c6f in _ZN3gpu4gemmIdEEvRNS_9mm_handleIT_EEPS2_S5_S5_iiiS2_S2_bb
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/libs/Tiled-MM/src/Tiled-MM/tiled_mm.cpp:480
#11 0x13a01ccf in
_ZN5cosma14local_multiplyIdEEvPN3gpu9mm_handleIT_EEPS3_S6_S6_iiiS3_S3_bb
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/local_multiply.cpp:98
#12 0x13a01dab in
_ZN5cosma14local_multiplyIdEEvPNS_13cosma_contextIT_EEPS2_S5_S5_iiiS2_S2_b
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/local_multiply.cpp:168
#11 0x13a01ccf in
_ZN5cosma14local_multiplyIdEEvPN3gpu9mm_handleIT_EEPS3_S6_S6_iiiS3_S3_bb
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/local_multiply.cpp:98
#12 0x13a01dab in
_ZN5cosma14local_multiplyIdEEvPNS_13cosma_contextIT_EEPS2_S5_S5_iiiS2_S2_b
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/local_multiply.cpp:168
#13 0x139e4cd7 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:382
#14 0x139e468b in
_ZN5cosma8parallelIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:868
#15 0x139e4ef3 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:409
#16 0x139e5197 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RKNS_8StrategyEP19ompi_communicator_tS2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:285
#17 0x139e5393 in
_ZN5cosma8multiplyIdEEvRNS_11CosmaMatrixIT_EES4_S4_RKNS_8StrategyEP19ompi_communicator_tS2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:228
#13 0x139e4cd7 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:382
#14 0x139e468b in
_ZN5cosma8parallelIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
#15 0x139e4ef3 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RNS_8IntervalES9_S9_S9_mRKNS_8StrategyEPNS_12communicatorES2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:409
#16 0x139e5197 in
_ZN5cosma8multiplyIdEEvPNS_13cosma_contextIT_EERNS_11CosmaMatrixIS2_EES7_S7_RKNS_8StrategyEP19ompi_communicator_tS2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:285
#17 0x139e5393 in
_ZN5cosma8multiplyIdEEvRNS_11CosmaMatrixIT_EES4_S4_RKNS_8StrategyEP19ompi_communicator_tS2_S2_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/multiply.cpp:228
#18 0x139b6613 in
_ZN5cosma6pxgemmIdEEvcciiiT_PKS1_iiPKiS3_iiS5_S1_PS1_iiS5_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/cosma_pxgemm.cpp:350
#18 0x139b6613 in
_ZN5cosma6pxgemmIdEEvcciiiT_PKS1_iiPKiS3_iiS5_S1_PS1_iiS5_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/cosma_pxgemm.cpp:350
#19 0x139aadd7 in cosma_pdgemm_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/prefixed_pxgemm.cpp:51
#19 0x139aadd7 in cosma_pdgemm_
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/prefixed_pxgemm.cpp:51
#20 0x139ab62b in cosma_pdgemm
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/prefixed_pxgemm.cpp:225
#20 0x139ab62b in cosma_pdgemm
at
/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/build/cosma/src/cosma/prefixed_pxgemm.cpp:225
#21 0x10a5e92f in cosma_pdgemm
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/parallel_gemm_api.F:287
#22 0x10a5e92f in __parallel_gemm_api_MOD_parallel_gemm_fm
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/parallel_gemm_api.F:106
#21 0x10a5e92f in cosma_pdgemm
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/parallel_gemm_api.F:287
#22 0x10a5e92f in __parallel_gemm_api_MOD_parallel_gemm_fm
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/parallel_gemm_api.F:106
#23 0x10cc23c7 in __qs_mo_methods_MOD_make_basis_sm
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_mo_methods.F:116
#23 0x10cc23c7 in __qs_mo_methods_MOD_make_basis_sm
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_mo_methods.F:116
#24 0x11a72b37 in __qs_initial_guess_MOD_calculate_first_density_matrix
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_initial_guess.F:669
#24 0x11a72b37 in __qs_initial_guess_MOD_calculate_first_density_matrix
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_initial_guess.F:669
#25 0x10db7b5b in scf_env_initial_rho_setup
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:1107
#26 0x10db7b5b in init_scf_run
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:1003
#27 0x10dbac9b in __qs_scf_initialization_MOD_qs_scf_env_initialize
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:181
#25 0x10db7b5b in scf_env_initial_rho_setup
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:1107
#26 0x10db7b5b in init_scf_run
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:1003
#27 0x10dbac9b in __qs_scf_initialization_MOD_qs_scf_env_initialize
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf_initialization.F:181
#28 0x10daf233 in __qs_scf_MOD_scf
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf.F:232
#28 0x10daf233 in __qs_scf_MOD_scf
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_scf.F:232
#29 0x10b283c3 in __qs_energy_MOD_qs_energies
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_energy.F:111
#29 0x10b283c3 in __qs_energy_MOD_qs_energies
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_energy.F:111
#30 0x10b5fa43 in qs_forces
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_force.F:200
#31 0x10b602ff in __qs_force_MOD_qs_calc_energy_force
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_force.F:110
#30 0x10b5fa43 in qs_forces
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_force.F:200
#31 0x10b602ff in __qs_force_MOD_qs_calc_energy_force
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/qs_force.F:110
#32 0x1079c84b in __force_env_methods_MOD_force_env_calc_energy_force
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/force_env_methods.F:259
#32 0x1079c84b in __force_env_methods_MOD_force_env_calc_energy_force
at
/usr/gapps/qsg/codes/cp2k/lassen/Debug/src/force_env_methods.F:259
#33 0x102f5323 in qs_mol_dyn_low
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/motion/md_run.F:371
#34 0x102f648b in __md_run_MOD_qs_mol_dyn
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/motion/md_run.F:149
#33 0x102f5323 in qs_mol_dyn_low
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/motion/md_run.F:371
#34 0x102f648b in __md_run_MOD_qs_mol_dyn
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/motion/md_run.F:149
#35 0x101e73d3 in cp2k_run
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k_runs.F:364
#36 0x101e91af in __cp2k_runs_MOD_run_input
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k_runs.F:997
#35 0x101e73d3 in cp2k_run
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k_runs.F:364
#36 0x101e91af in __cp2k_runs_MOD_run_input
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k_runs.F:997
#37 0x101e24f7 in cp2k
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k.F:379
#38 0x101e3ca7 in main
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k.F:44
#37 0x101e24f7 in cp2k
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k.F:379
#38 0x101e3ca7 in main
at /usr/gapps/qsg/codes/cp2k/lassen/Debug/src/start/cp2k.F:44
ERROR: One or more process (first noticed rank 1) terminated with signal 6
On Saturday, April 8, 2023 at 10:42:29 AM UTC-7 Alfio Lazzaro wrote:
> I'm not sure what it can be wrong...
> I suggest to compile COSMA outside the toolchain with two steps: only CPU
> and test it, then if it works move to GPU compilation.
> What's the error you get with COSMA?
>
> I'm surprised you get an error with Sirius, unless you specifically use it
> if should give any error...
>
>
>
> Il giorno sabato 8 aprile 2023 alle 01:26:22 UTC+2 Nathan Keilbart ha
> scritto:
>
>> Thanks Alfio. Sorry for my late reply. It seems something in my
>> environment was keeping that from being detected correctly. My scripts now
>> detect everything correctly and after finding certain libraries that
>> wouldn't build I was finally able to get a working binary. One strange
>> issue is that the -ldl flag was needed when compiling the parallel binary.
>> Not sure if this is normally detected but for my system and inputs I was
>> providing it didn't do it so I simply added it to the arch files.
>>
>> Initially, I was getting a cuda memory issue when running my test system
>> of 300 atoms on one node with four GPUs but I have since resubmitted the
>> job several times and it appears to be working. I'm not sure if I was just
>> getting a bad node or something.
>>
>> As I mentioned, I had to disable quite a few libraries. They install just
>> fine according to the terminal but when I go to compile the binaries it
>> causes them to misbehave and crash before even doing the initial SCF loop.
>> Here are the flags I used.
>>
>> ./install_cp2k_toolchain.sh --install-all --with-cmake=system
>> --with-openmpi=system --with-gcc=system --with-quip=no --with-libtorch=no
>> --with-plumed=no --with-cosma=no --with-sirius=no --enable-cuda
>> --gpu-ver=V100
>>
>> In your opinion, would I get any more of a speed up by debugging this
>> issue? I'm primarily concerned with the cosma and sirius libraries. Once
>> again, thank you for your help. I'm working on an intel system and have a
>> working binary but might have some questions as I'm seeing very poor
>> scaling when I use multiple nodes.
>> On Thursday, March 30, 2023 at 9:35:52 PM UTC-7 Alfio Lazzaro wrote:
>>
>>> There is still something wrong in your local_cuda.psmp file.
>>> In your output above I cannot find the flag `-D__parallel` . Isee only
>>> the followings:
>>>
>>> -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__FFTW3 -D__LIBINT -D__LIBXC
>>> -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5
>>> -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -D__SPLA
>>> -D__SIRIUS -D__CUDA
>>>
>>> So my guess is that the toolchain was not able to recognize MPI (no idea
>>> why). Could you add -D__parallel on top of those flags?
>>>
>>> Il giorno venerdì 31 marzo 2023 alle 00:08:29 UTC+2 Nathan Keilbart ha
>>> scritto:
>>>
>>>> Thank Alfio. I wasn't sure what file was controlling that. I updated
>>>> the file to have those compilers and then did a make realclean. Afterwards,
>>>> I am now getting this error:
>>>>
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:192:19:
>>>>
>>>> gcd_max = -1
>>>> 1
>>>> Error: Symbol 'gcd_max' at (1) has no IMPLICIT type
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:193:18:
>>>>
>>>> DO ipe = 1, CEILING(SQRT(REAL(npe, dp)))
>>>> 1
>>>> Error: Symbol 'ipe' at (1) has no IMPLICIT type
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:194:18:
>>>>
>>>> jpe = npe/ipe
>>>> 1
>>>> Error: Symbol 'jpe' at (1) has no IMPLICIT type
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:185:29:
>>>>
>>>> my_blacs_grid_layout = BLACS_GRID_SQUARE
>>>> 1
>>>> Error: Symbol 'my_blacs_grid_layout' at (1) has no IMPLICIT type; did
>>>> you mean 'blacs_grid_layout'?
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:221:25:
>>>>
>>>> my_blacs_repeatable = .FALSE.
>>>> 1
>>>> Error: Symbol 'my_blacs_repeatable' at (1) has no IMPLICIT type; did
>>>> you mean 'blacs_repeatable'?
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:213:18:
>>>>
>>>> my_row_major = .TRUE.
>>>> 1
>>>> Error: Symbol 'my_row_major' at (1) has no IMPLICIT type; did you mean
>>>> 'row_major'?
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:174:11:
>>>>
>>>> npcol = 1
>>>> 1
>>>> Error: Symbol 'npcol' at (1) has no IMPLICIT type; did you mean 'ipcol'?
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:175:9:
>>>>
>>>> npe = blacs_env%n_pid
>>>> 1
>>>> Error: Symbol 'npe' at (1) has no IMPLICIT type
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:173:11:
>>>>
>>>> nprow = 1
>>>> 1
>>>> Error: Symbol 'nprow' at (1) has no IMPLICIT type; did you mean 'iprow'?
>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/src/fm/cp_blacs_env.F:188:22:
>>>>
>>>> SELECT CASE (my_blacs_grid_layout)
>>>> 1
>>>> Error: Argument of SELECT statement at (1) cannot be UNKNOWN
>>>> make[3]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:519:
>>>> cp_blacs_env.o] Error 1
>>>> make[2]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:146:
>>>> all] Error 2
>>>>
>>>> make[1]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:128:
>>>> psmp] Error 2
>>>> make: *** [Makefile:123: all] Error 2
>>>>
>>>> On Thursday, March 30, 2023 at 12:22:43 AM UTC-7 Alfio Lazzaro wrote:
>>>>
>>>>> There is no relation with the DBCSR compilation itself, you see a
>>>>> problem in DBCSR simply because it is the first to compile in CP2K.
>>>>> The error message is:
>>>>>
>>>>> /bin/sh: c: command not found
>>>>>
>>>>> and indeed you are using the command
>>>>>
>>>>> c -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3
>>>>> -funroll-loops ...
>>>>>
>>>>> for compiling, therefore there is something wrong in the compiler call.
>>>>> I think the problem is that the local_cuda.psmp file has something
>>>>> wrong in the definition of the compilers, namely the lines
>>>>>
>>>>> CC := mpicc
>>>>> FC := mpif90
>>>>> LD := mpif90
>>>>> AR := ar -r
>>>>>
>>>>> could you check if they are linking to the rights commands?
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> Il giorno giovedì 30 marzo 2023 alle 03:12:26 UTC+2 Nathan Keilbart ha
>>>>> scritto:
>>>>>
>>>>>> Hello everyone,
>>>>>>
>>>>>> I've been working on installing CP2K on a system with IBM Power9
>>>>>> processors and Nvidia V100 GPUs. I'm using the toolchain with these options:
>>>>>>
>>>>>> ./install_cp2k_toolchain.sh -j --with-cmake=system --mpi-mode=openmpi
>>>>>> --enable-cuda --gpu-ver=V100
>>>>>>
>>>>>> It installs all the dependencies without any errors so that I copy
>>>>>> over the files to the arch folder and then source the setup file followed by
>>>>>>
>>>>>> make -j ARCH=local_cuda VERSION=psmp
>>>>>>
>>>>>> The following is some of the last lines of output
>>>>>>
>>>>>> /usr/bin/env python3
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp
>>>>>> -n --line-marker-format=gfortran5
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/dbcsr_tensor_test.F
>>>>>> dbcsr_tensor_test.F90
>>>>>> c -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3
>>>>>> -funroll-loops
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/openblas-0.3.21/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/fftw-3.3.10/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libxc-6.0.0/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/COSMA-2.6.2/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/gsl-2.7/include'
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/hdf5-1.12.0/include
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libvdwxc-0.4.0/include
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/spglib-1.16.2/include
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpFFT-1.0.6/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla'
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda
>>>>>> -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing
>>>>>> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow
>>>>>> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs
>>>>>> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable
>>>>>> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion
>>>>>> -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized
>>>>>> -Wuse-without-only -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__FFTW3 -D__LIBINT
>>>>>> -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL
>>>>>> -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM
>>>>>> -D__SPLA -D__SIRIUS -D__CUDA -D__SHORT_FILE__="\"dbcsr_tensor_test.F\""
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src'
>>>>>> dbcsr_tensor_test.F90
>>>>>> /bin/sh: c: command not found
>>>>>> make[4]:
>>>>>> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258:
>>>>>> dbcsr_tensor_test.o] Error 127 (ignored)
>>>>>> /usr/bin/env python3
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/tools/build_utils/fypp/bin/fypp
>>>>>> -n --line-marker-format=gfortran5
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/dbcsr_tensor_api.F
>>>>>> dbcsr_tensor_api.F90
>>>>>> c -fno-omit-frame-pointer -fopenmp -g -mtune=native -O3
>>>>>> -funroll-loops
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/openblas-0.3.21/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/fftw-3.3.10/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libxc-6.0.0/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/COSMA-2.6.2/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/modules'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/elpa-2022.11.001/nvidia/include/elpa_openmp-2022.11.001/elpa'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/gsl-2.7/include'
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/hdf5-1.12.0/include
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/libvdwxc-0.4.0/include
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/spglib-1.16.2/include
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpFFT-1.0.6/include'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/SpLA-1.5.4/include/spla'
>>>>>> -I/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/tools/toolchain/install/sirius-7.3.2/include/cuda
>>>>>> -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing
>>>>>> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow
>>>>>> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs
>>>>>> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable
>>>>>> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion
>>>>>> -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized
>>>>>> -Wuse-without-only -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__FFTW3 -D__LIBINT
>>>>>> -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL
>>>>>> -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM
>>>>>> -D__SPLA -D__SIRIUS -D__CUDA -D__SHORT_FILE__="\"dbcsr_tensor_api.F\""
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src/tensors/'
>>>>>> -I'/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/dbcsr/src'
>>>>>> dbcsr_tensor_api.F90
>>>>>> /bin/sh: c: command not found
>>>>>> make[4]:
>>>>>> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:258:
>>>>>> dbcsr_tensor_api.o] Error 127 (ignored)
>>>>>> Updating archive
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a
>>>>>> ar: creating
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a
>>>>>> ar: dbcsr_cuda_profiling.o: No such file or directory
>>>>>> make[4]: ***
>>>>>> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr//Makefile:330:
>>>>>> /usr/gapps/qsg/codes/cp2k/lassen/v2023.1/lib/local_cuda/psmp/exts/dbcsr/libdbcsr.a]
>>>>>> Error 1
>>>>>> make[3]: ***
>>>>>> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/build_dbcsr/Makefile:179:
>>>>>> libdbcsr] Error 2
>>>>>> make[2]: ***
>>>>>> [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/exts/Makefile.inc:38: dbcsr]
>>>>>> Error 2
>>>>>> make[1]: *** [/usr/gapps/qsg/codes/cp2k/lassen/v2023.1/Makefile:128:
>>>>>> psmp] Error 2
>>>>>> make: *** [Makefile:123: all] Error 2
>>>>>>
>>>>>> It seems that it is having issues with the DBCSR module. I initially
>>>>>> had an issue with this because I seemed to have left off the --recursive
>>>>>> option and after making sure my git clone had that it at least let me build
>>>>>> most of the serial version. It at least gave me the cp2k.sopt binary and it
>>>>>> seems to at least take inputs. I didn't have a chance to test it too much
>>>>>> yet. When I got this binary I had done
>>>>>>
>>>>>> make -j ARCH=local_cuda VERSION="ssmp sdbg psmp pdbg"
>>>>>>
>>>>>> as suggested.
>>>>>>
>>>>>> Also, I've attempted to install with spack by using
>>>>>>
>>>>>> spack install
>>>>>> cp2k at 2023.1+cosma+cuda+elpa+libint+libxc+mpi+openmp+pexsi+plumed+sirius+spglib
>>>>>> smm=blas cuda_arch=70
>>>>>>
>>>>>> These are some of the last lines of output
>>>>>>
>>>>>> >> 4028 collect2: error: ld returned 1 exit status
>>>>>> >> 4029 collect2: error: ld returned 1 exit status
>>>>>> >> 4030 make[3]: ***
>>>>>> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/
>>>>>> all.dep:178:
>>>>>> /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/cp2k.p
>>>>>> smp] Error 1
>>>>>> 4031 make[3]: *** Waiting for unfinished jobs....
>>>>>> >> 4032 make[3]: ***
>>>>>> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/obj/linux-rhel7-power9le-gcc/psmp/
>>>>>> all.dep:194:
>>>>>> /tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/exe/linux-rhel7-power9le-gcc/libcp2
>>>>>> k_unittest.psmp] Error 1
>>>>>> >> 4033 make[2]: ***
>>>>>> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:146:
>>>>>> all] Error 2
>>>>>> >> 4034 make[1]: ***
>>>>>> [/tmp/keilbart/spack-stage/spack-stage-cp2k-2023.1-24dhoyt24tbnn4d423glgoeqqquibmb6/spack-src/Makefile:128:
>>>>>> psmp] Error 2
>>>>>> >> 4035 make: *** [Makefile:123: all] Error 2
>>>>>>
>>>>>> Finally, I also have some intel machines that I'm attempting to build
>>>>>> on and having issues as well but we can start with the IBM machine as we're
>>>>>> hoping to accelerate the simulations with the GPU.
>>>>>>
>>>>>> Please let me know what other information I can provide. Thank you.
>>>>>>
>>>>>> Nathan
>>>>>>
>>>>>
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