[CP2K:7794] CP2K 4.0-dev version compilation fail with CUDA (cannotfind -lcudart -lcufft -lcublas)

Yongchul Chung yxc... at case.edu
Thu May 26 09:36:21 UTC 2016
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OK -- there was an issue with cuda driver. And now I fixed(?) them and the
compilation step is done without any error messages. But I get the
following error messages when I type: >>./cp2k.ssmp --help

[nexus at localhost local_cuda]$ ./cp2k.ssmp -h
modprobe: ERROR: ctx=0x2074010
path=/lib/modules/3.10.0-327.18.2.el7.x86_64/weak-updates/nvidia.ko
error=No such file or directory
modprobe: ERROR: ctx=0x2074010
path=/lib/modules/3.10.0-327.18.2.el7.x86_64/weak-updates/nvidia.ko
error=No such file or directory
modprobe: ERROR: could not insert 'nvidia_uvm': Unknown symbol in module,
or unknown parameter (see dmesg)
CUDA Error: unknown error

 *******************************************************************************
 *
___                                                                       *
 *  /
\                                                                      *
 *
[ABORT]
*
 *  \___/                        acc_get_ndevices:
failed                      *
 *
|                                                                        *
 *
O/|                                                                        *
 * /|
|                                                                        *
 * / \
acc/acc_device.F:58 *
 *******************************************************************************


 ===== Routine Calling Stack =====


Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7FAA94755467
#1  0x7FAA94755AAE
#2  0x7FAA9382866F
#3  0x7FAA938285F7
#4  0x7FAA93829CE7
#5  0x244DBF8 in __message_passing_MOD_mp_abort at message_passing.F:1032
#6  0x24A7E1E in __base_hooks_MOD_cp_abort at base_hooks.F:68
#7  0x24A7FEB in __base_hooks_MOD_cp(bool) at base_hooks.F:155
#8  0x22F25FD in __acc_device_MOD_acc_get_ndevices at acc_device.F:58
#9  0xEC478C in __f77_interface_MOD_init_cp2k at f77_interface.F:258
#10  0x46DC7F in cp2k at cp2k.F:186
Aborted (core dumped)

Any idea?

Greg


On Thu, May 26, 2016 at 1:26 PM, Yongchul G. Chung <yxc... at case.edu> wrote:

> I already have a cuda driver installed under /usr/local/cuda
>
> Greg
>
> On Thursday, May 26, 2016 at 1:06:00 PM UTC+9, Huiqun Zhou wrote:
>>
>> You need to check whether you have installed NVIDIA toolkit and a suitable
>>
>> graphics driver. Do you have somethink like /usr/local/cuda-x.y (say,
>> cuda-7.5)?
>>
>> Huiqun Zhou
>>
>>
>> *From: * "Yongchul G. Chung"<yxc... at case.edu>;
>> *Date: * Thu, May 26, 2016 10:44 AM
>> *To: * "cp2k"<cp... at googlegroups.com>;
>> *Subject: * [CP2K:7792] CP2K 4.0-dev version compilation fail with CUDA
>> (cannotfind -lcudart -lcufft -lcublas)
>>
>> Hi,
>>
>> I am trying to install cuda-enabled version of CP2K on CentOS 7.2. My
>> machine has NVIDIA Quadro M4000 8GB and dual Intel xenon E5-2640 v3.
>>
>> I am using toolchain script to install dependency libraries with the
>> following command.
>>
>> ./install_cp2k_toolchain.sh --enable-cuda=yes
>>
>> After the dependencies install successfully, I get the following prompt.
>>
>> Done!
>> Now copy:
>>   cp /home/nexus/cp2k/cp2k/tools/toolchain/install/arch/* to the
>> cp2k/arch/ directory
>> To use the installed tools and libraries and cp2k version
>> compiled with it you will first need to execute at the prompt:
>>   source /home/nexus/cp2k/cp2k/tools/toolchain/install/setup
>> To build CP2K you should change directory:
>>   cd cp2k/makefiles/
>>   make -j 16 ARCH=local VERSION="sopt sdbg ssmp"
>>
>> arch files for GPU enabled CUDA versions are named "local_cuda.*"
>> arch files for valgrind versions are named "local_valgrind.*"
>> arch files for coverage versions are named "local_coverage.*"
>>
>> After copying the generated arch files and issuing source
>> /home/nexus/cp2k/cp2k/tools/toolchain/install/setup, I go to the makefile
>> directory and issue the following command which results in an error.
>>
>> >> make -j 16 ARCH=local_cuda VERSION=ssmp
>>
>> gfortran -c -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops
>> -ffast-math  -fopenmp
>> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/openblas-0.2.18/include'
>> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/fftw-3.3.4/include'
>> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libint-1.1.4/include'
>> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libxc-2.2.2/include'
>> -I'/home/nexus/cp2k/cp2k/tools/toolchain/install/libxsmm-1.4.3/include'
>> -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing -Werror=ampersand
>> -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std
>> -Werror=line-truncation -Werror=tabs -Werror=realloc-lhs-all
>> -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable
>> -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion
>> -Werror=uninitialized -Wno-maybe-uninitialized   -D__ACC -D__DBCSR_ACC
>> -D__PW_CUDA  -D__LIBXSMM  -D__FFTW3  -D__LIBINT -D__LIBINT_MAX_AM=6
>> -D__LIBDERIV_MAX_AM1=5 -D__LIBXC   -D__COMPILE_ARCH="\"local_cuda\""
>> -D__COMPILE_DATE="\"Thu May 26 11:32:39 KST 2016\""
>> -D__COMPILE_HOST="\"localhost.localdomain\""
>> -D__COMPILE_REVISION="\"svn:16944\""
>> -D__DATA_DIR="\"/home/nexus/cp2k/cp2k/data\""
>> -D__SHORT_FILE__="\"common/xml_parser.F\""
>> /home/nexus/cp2k/cp2k/src/common/xml_parser.F
>> /usr/bin/ld: cannot find -lcudart
>> /usr/bin/ld: cannot find -lcufft
>> /usr/bin/ld: cannot find -lcublas
>> collect2: error: ld returned 1 exit status
>> make[3]: ***
>> [/home/nexus/cp2k/cp2k/exe/local_cuda/libcusmm_unittest.ssmp] Error 1
>> make[3]: *** Waiting for unfinished jobs....
>> make[2]: *** [all] Error 2
>> make[1]: *** [ssmp] Error 2
>> make: *** [all] Error 2
>> [nexus at localhost makefiles]$
>>
>> Note that I was able to compile binary without CUDA support (make -j 16
>> ARCH=local VERSION=ssmp), but it looks like there is something wrong
>> with CUDA support. This probably has to do with the location of dependency
>> libraries (or lack there of?), but would appreciate if anyone can help me
>> with resolving this issue.
>>
>> Thanks,
>> Greg
>>
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