Spack will be used to manage open source software packages on Fugaku.
Fugaku users can easily use pre-installed packages and built packages based on Spack recipes.
The following list shows the results of building/compiling packages for aarch64 according to the Spack recipes.
Note that the results in this list do not guarantee that each package will work properly.
On the other hand, Fujitsu will provide the following packages compiled with Fujitsu compiler on Fugaku as "external" packages, of which Spack can be aware.
|
Compiler | Fujitsu Compiler Fujitsu C/C++ Compiler 4.10.0 tcsds-1.2.38 |
---|---|
Result | Dependency Error |
Failed to install dependency package :
------------------------------------------------
==> Warning: config:terminal_title has been replaced by install_status and is ignored
==> Warning: Failed to initialize repository: '$spack/var/spack/repos/local'.
No repo.yaml found in '$spack/var/spack/repos/local'
To remove the bad repository, run this command:
spack repo rm $spack/var/spack/repos/local
[+] /usr (external libxml2-2.9.7-psbfksllqwmljlwwnb24enmihejo6ws6)
[+] /usr (external gmake-4.2.1-eszqmok6vi6wxcmklx6bqloeidbh25kb)
==> Installing cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b [3/4]
==> No binary for cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b found: installing from source
==> Fetching https://developer.download.nvidia.com/compute/cuda/11.8.0/local_installers/cuda_11.8.0_520.61.05_linux_sbsa.run
==> No patches needed for cuda
==> cuda: Executing phase: 'install'
==> cuda: Successfully installed cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b
Stage: 1m 54.85s. Install: 9m 6.68s. Post-install: 1m 29.71s. Total: 12m 31.55s
[+] /vol0003/rccs-sdt/data/a01008/spack-all-test/env-20240227/spack/opt/spack/linux-rhel8-a64fx/fj-4.10.0/cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b
==> Installing autodock-gpu-develop-aqvfpd3o2fwmfkrnha252rlhymx7e733 [4/4]
==> No binary for autodock-gpu-develop-aqvfpd3o2fwmfkrnha252rlhymx7e733 found: installing from source
==> No patches needed for autodock-gpu
==> autodock-gpu: Executing phase: 'edit'
==> autodock-gpu: Executing phase: 'build'
==> Error: ProcessError: Command exited with status 2:
'make' '-j16' 'DEVICE=CUDA' 'GPU_INCLUDE_PATH=/vol0003/rccs-sdt/data/a01008/spack-all-test/env-20240227/spack/opt/spack/linux-rhel8-a64fx/fj-4.10.0/cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b/include' 'GPU_LIBRARY_PATH=/vol0003/rccs-sdt/data/a01008/spack-all-test/env-20240227/spack/opt/spack/linux-rhel8-a64fx/fj-4.10.0/cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b/lib64' 'OVERLAP=OFF'
15 errors found in build log:
88 ptxas info : Used 13 registers, 4 bytes smem, 320 bytes cmem[0]
89 ptxas info : Compiling entry function '_Z23gpu_calc_initpop_kern
elPfS_' for 'sm_60'
90 ptxas info : Function properties for _Z23gpu_calc_initpop_kernel
PfS_
91 0 bytes stack frame, 0 bytes spill stores, 0 bytes spill loads
92 ptxas info : Used 48 registers, 3076 bytes smem, 336 bytes cmem[
0], 36 bytes cmem[2]
93 In file included from ./host/src/performdocking.cpp:34:
>> 94 ./host/inc/performdocking.h:32:10: fatal error: cuda.h: No such fil
e or directory
95 #include <cuda.h>
96 ^~~~~~~~
97 compilation terminated.
98 ptxas info : 0 bytes gmem, 264 bytes cmem[3]
99 ptxas info : Compiling entry function '_Z27gpu_gradient_minAdam_
kernelPfS_' for 'sm_61'
100 ptxas info : Function properties for _Z27gpu_gradient_minAdam_ke
rnelPfS_
...
149 g++ \
150 ./host/src/calcenergy.cpp ./host/src/getparameters.cpp ./host/src/m
ain.cpp ./host/src/miscellaneous.cpp ./host/src/performdocking.cpp
./host/src/processgrid.cpp ./host/src/processligand.cpp ./host/src/
processresult.cpp ./host/src/setup.cpp \
151 -std=c++17 -I./common -I./host/inc -I/vol0003/rccs-sdt/data/a01008/
spack-all-test/env-20240227/spack/opt/spack/linux-rhel8-a64fx/fj-4.
10.0/cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b/include -I./cuda
-L/vol0003/rccs-sdt/data/a01008/spack-all-test/env-20240227/spack/o
pt/spack/linux-rhel8-a64fx/fj-4.10.0/cuda-11.8.0-fromhy6a7tkkaoszfb
rbl7ldqykems5b/lib64 -Wl,-rpath=/vol0003/rccs-sdt/data/a01008/spack
-all-test/env-20240227/spack/opt/spack/linux-rhel8-a64fx/fj-4.10.0/
cuda-11.8.0-fromhy6a7tkkaoszfbrbl7ldqykems5b/lib64: -DVERSION=\"f5c
f6ffdd0c5b3f113d5cc424fabee51df04da7e\" \
152 kernels.o -lcurand -lcudart \
153 -o./bin/autodock_gpu_64wi \
154 -DGPU_DEVICE -DN64WI -O3
>> 155 make: *** [Makefile.Cuda:191: otool] Error 1
156 make: *** Waiting for unfinished jobs....
157 ./host/src/getparameters.cpp: In function 'int parse_dpf(Dockpars*,
Gridinfo*, FileList&, bool)':
158 ./host/src/getparameters.cpp:215:16: warning: 'char* strncat(char*,
const char*, size_t)' specified bound depends on the length of the
source argument [-Wstringop-overflow=]
159 strncat(strncpy(mypars->flexresfile, dpf_path.c_str(), dpf
_path.size()), argstr, len);
160 ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~
161 ./host/src/getparameters.cpp:213:21: note: length computed here
...
171 strncat(strncpy(mypars->ligandfile, dpf_path.c_str(), dpf
_path.size()), argstr, len);
172 ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~~~~~~
173 ./host/src/getparameters.cpp:201:22: note: length computed here
174 len = strlen(argstr);
175 ~~~~~~^~~~~~~~
176 /data/rccs-sdt/a01008/tmpdir/ccJJsh8D.o: In function `std::filesyst
em::__cxx11::path::path<std::__cxx11::basic_string<char, std::char_
traits<char>, std::allocator<char> >, std::filesystem::__cxx11::pat
h>(std::__cxx11::basic_string<char, std::char_traits<char>, std::al
locator<char> > const&, std::filesystem::__cxx11::path::format) [cl
one .constprop.308]':
>> 177 getparameters.cpp:(.text+0x1528): undefined reference to `std::file
system::__cxx11::path::_M_split_cmpts()'
178 /data/rccs-sdt/a01008/tmpdir/ccJJsh8D.o: In function `initial_comma
ndpars(int const*, char**, _Dockpars*, _Gridinfo*, FileList&)':
>> 179 getparameters.cpp:(.text+0x7b58): undefined reference to `std::file
system::__cxx11::directory_iterator::directory_iterator(std::filesy
stem::__cxx11::path const&, std::filesystem::directory_options, std
::error_code*)'
>> 180 getparameters.cpp:(.text+0x7bc8): undefined reference to `std::file
system::__cxx11::directory_iterator::operator*() const'
>> 181 getparameters.cpp:(.text+0x7bec): undefined reference to `std::file
system::__cxx11::path::compare(std::filesystem::__cxx11::path const
&) const'
>> 182 getparameters.cpp:(.text+0x7c44): undefined reference to `std::file
system::__cxx11::directory_iterator::operator++()'
183 /data/rccs-sdt/a01008/tmpdir/ccJJsh8D.o: In function `get_filelist(
int const*, char**, _Dockpars*, _Gridinfo*, FileList&)':
>> 184 getparameters.cpp:(.text+0x8af8): undefined reference to `std::file
system::__cxx11::directory_iterator::directory_iterator(std::filesy
stem::__cxx11::path const&, std::filesystem::directory_options, std
::error_code*)'
>> 185 getparameters.cpp:(.text+0x8b6c): undefined reference to `std::file
system::__cxx11::directory_iterator::operator*() const'
>> 186 getparameters.cpp:(.text+0x8b94): undefined reference to `std::file
system::__cxx11::path::compare(std::filesystem::__cxx11::path const
&) const'
>> 187 getparameters.cpp:(.text+0x8bec): undefined reference to `std::file
system::__cxx11::directory_iterator::operator++()'
188 /data/rccs-sdt/a01008/tmpdir/ccJJsh8D.o: In function `std::filesyst
em::__cxx11::path::extension() const':
>> 189 getparameters.cpp:(.text._ZNKSt10filesystem7__cxx114path9extensionE
v[_ZNKSt10filesystem7__cxx114path9extensionEv]+0x10): undefined ref
erence to `std::filesystem::__cxx11::path::_M_find_extension() cons
t'
>> 190 getparameters.cpp:(.text._ZNKSt10filesystem7__cxx114path9extensionE
v[_ZNKSt10filesystem7__cxx114path9extensionEv]+0xcc): undefined ref
erence to `std::filesystem::__cxx11::path::_M_split_cmpts()'
>> 191 collect2: error: ld returned 1 exit status
>> 192 make: *** [Makefile.Cuda:199: odock] Error 1
See build log for details:
/data/rccs-sdt/a01008/tmpdir/spack-stage/spack-stage-autodock-gpu-develop-aqvfpd3o2fwmfkrnha252rlhymx7e733/spack-build-out.txt