Closed8
GAMESS Install battle
kkiyama117参考文献
通常
MPI(Intel)/MKL(Intel) を使ってるやつ
使うコンパイラや通信・計算用の各種ライブラリを選べる分設定のハマりどころが多い。
今回はintel oneapi のfortran compilerを用いようとするも、aurがなくて諦めた
使えるならintelのものなどで揃えると、バージョン違いによる後方互換切りなどがなくて良いかもしれない
gfortranだと別ものになる。mpiはopenmpiにしたかったが現状のGAMESSがopenmpiの1.4.3対応らしく(source同梱のddi/readme.ddi参照),手元のarchの5.0でbuildしようものなら即エラーを吐いた
kkiyama117環境
manjaro (linux 5.12)
kkiyama117commands
その1
# (Gamess のsourceは `~/programs/gamess/current` に展開済)
cd ~/programs/gamess/current
paru -S intel-oneapi-basekit
In Outputs
Only the low level compiler runtime libraries are added to the library path by default.
If you want to use the compilers or high level libraries like MKL or oneDNN consider to execute
. /opt/intel/oneapi/setvars.sh
in a shell to set PATH and library paths for oneAPI.
その2
. /opt/intel/oneapi/setvars.sh
config
./config
GMS_TARGET: linux64
GAMESS build directory: ~/programs/gamess/current
Version: 01
FORTRAN: gfortran
math library: mkl
MKL pathname: /opt/intel/oneapi/mkl/latest
MPI: mixed
mpi library: mpich
mpi pathname:
libxc: yes
mdi: yes
ccT3&ccsd3A: yes
Libcchem:no
openmp: no
以下いろいろ: no
nbo: no #https://pc-chem-basics.blog.jp/archives/25705364.html
RISM-SCF-cSED: yes #佐藤研(KU)と横川研(UT)のらしい。
output
Do not forget to run './tools/libxc/download-libxc.csh' for downloading libxc,
And do not forget to run 'make libxc -j$(nproc)' before 'make modules' for compiling of LibXC...
Do not forget to run './tools/mdi/download-mdi.csh' for downloading the MDI Library,
And do not forget to run 'make libmdi -j$(nproc)' before 'make modules' for compiling of MDI...
The following methods are threaded:
* HF (see INTOMP in $INTGRL)
* DFT (see BFCTYP in $DFT)
* RI-MP2 (see CODE=OMPRIMP2 in $MP2)
* RI-CC (see CCERI=RI in $CCINP)
!!! WARNING !!! Do not choose OpenMP for any other type of calculations.
!!! WARNING !!! Jobs not listed above may fail with OpenMP.
This option can be manually changed later by modifying
install.info and setting GMS_OPENMP = [true|false]
build
libxc
./tools/libxc/download-libxc.csh
# ダウンロードしたaurにifxがないのでむりやりpipとかからつっこむ
# https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler-download.html?operatingsystem=linux
# 最初から 上のURLあたりから自分でインストールすればよかった……
pip install intel-fortran-rt
libmdi
make libmdi -j$(nproc)
うまくいかないのでMakefileの中身を直で実行
makefileの中身を変えると上手くいく.本来は$MDI_INSTALLを設定すると良さそう
sed -i -e "s/MDI_INSTALL/GMS_3RD_PATH/" Makefile
lapack
./tools/lapack/download-lapack.csh
make lapack -j$(nproc)
# 必要に応じて
cp -f 3rd-party/mdi/objdir/MDI_Library/*.mod 3rd-party/include/mdi
cp -f 3rd-party/mdi/objdir/MDI_Library/*.mod object/
make
make
rungms 書き変え
#
set TARGET=sockets
set SCR=~/gamess_works/restart
set USERSCR=~/gamess_works/restart
#set SCR=~/programs/gamess/current/restart
#set USERSCR=~/programs/gamess/current/restart
set GMSPATH=~/programs/gamess/current
set DEL_OLD=yes
おわり。
このスクラップは2025/03/04にクローズされました