KSHELL - KobaWiki@RCNP
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KSHELL

Created on Jul. 28, 2022.

Installation on saho-a/saho-b at RCNP

The latest version is ver3.1 on Jul. 29, 2022. You can download kshell-20220610-ver3.1.tar.gz from Shimizu-san's web page. (Shimizu-san's Google drive: https://drive.google.com/file/d/1kTFX3ctUY9mNbmHRYbKF6Y7ktR2c4d5k/view?usp=sharing.) After downloading the file, place it in any directory. For example, you can make a directory named “kshell” in a directory “/home/username/local”and placed the tar.gz file in the directory. 

$ mkdir /home/username/local
$ cd /home/username/local
$ mkdir kshell
$ cd kshell
$ mv <somewhere>/kshell-20220610-ver3.1.tar.gz ./
$ tar zxvf kshell-20220610-ver3.1.tar.gz
$ ls
kshell-20220610-ver3.1.tar.gz kshell-20220610-ver3.1
$ cd kshell-20220610-ver3.1
$ ls
bin  doc  snt  src  test

Then, compile the code in the directory “src”. On saho-a/saho-b, GCC FORTRAN compiler “gfortran” and Intel FORTRAN compiler “ifort” are available. In addition, probably IntelMPI is also available by using the Intel OpeAPI suite? The static libraries of GCC is not loaded by default, while you can find them in “/saho/sharedAPL/local/lib64/glibc-static_2.28-127”. This static libraries are not used in the following.

gfortran

The compiler gfortran is available on saho-a/saho-b by default. The “Makefile” should be modified as follows. 

$ cd /home/username/local/kshell-20220610-ver3.1/src
$ emacs Makefile

# --- Intel Fortran compiler, single node                                                                                    
FC = ifort
FFLAGS = -O2 -qopenmp -no-ipo
# FFLAGS =  -fast -qopenmp                                                                                                   
# FFLAGS =  -fast -qopenmp -no-ipo -check bounds -check pointers -check uninit -traceback                                    
# FFLAGS =  -g -check all -warn -traceback -debug all -p -no-ipo -qopenmp                                                    
# FFLAGS =  -g -check all -warn -traceback -debug all -p -no-ipo                                                             
# FFLAGS =  -g -check all -traceback -debug all -p -no-ipo                                                                   
LIBS = -qmkl # Intel Math Kernel Library for BLAS/LAPACK routines                                                            


# --- GNU Fortran compiler, single node                                                                                      
# FC = gfortran                                                                                                              
# FFLAGS = -O3 -fopenmp -fallow-argument-mismatch                                                                            
# LIBS = -llapack -lblas -lm


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 V  V  V  V  V  V  V  V 


# --- Intel Fortran compiler, single node                                                                                    
FC = ifort
FFLAGS = -O2 -qopenmp -no-ipo
# FFLAGS =  -fast -qopenmp                                                                                                   
# FFLAGS =  -fast -qopenmp -no-ipo -check bounds -check pointers -check uninit -traceback                                    
# FFLAGS =  -g -check all -warn -traceback -debug all -p -no-ipo -qopenmp                                                    
# FFLAGS =  -g -check all -warn -traceback -debug all -p -no-ipo                                                             
# FFLAGS =  -g -check all -traceback -debug all -p -no-ipo                                                                   
LIBS = -qmkl # Intel Math Kernel Library for BLAS/LAPACK routines                                                            


# --- GNU Fortran compiler, single node                                                                                      
# FC = gfortran                                                                                                              
# FFLAGS = -O3 -fopenmp -fallow-argument-mismatch                                                                            
# LIBS = -llapack -lblas -lm

Calculation time

Some parameters were changed in the input file in order to see the total calculation time.

Compiler No. of CPU (ncpus) OMP_NUM_THREADS
/ mpiprocs 		max_lanc_vec maxiter no_eigen n_restart_vec CPU time all time resources_used. mem resources_used. vmem
gfortran 1 1 / - 200 300 10 15 106:18:50 109:54:44 4559280kb 5087876kb
gfortran 2 2 / - 200 300 10 15 105:11:48 58:23:52 4562080kb 5197584kb
gfortran 3 3 / - 200 300 10 15 107:59:03 43:39:25 4563568kb 5311472kb
gfortran 4 4 / - 200 300 10 15 104:32:44 34:37:57 4566580kb 5426688kb
gfortran 6 6 / - 200 300 10 15 107:48:40 26:28:26 4568456kb 5660460kb
gfortran 8 8 / - 200 300 10 15 105:30:33 21:41:34 2518496kb 3742272kb
gfortran 12 12 / - 200 300 10 15 111:05:49 18:25:44 2549280kb 4189696kb
gfortran 16 16 / - 200 300 10 15 109:26:15 15:21:40 4569464kb 6828484kb
gfortran 20 20 / - 200 300 10 15 116:53:55 14:47:23 2617500kb 5103480kb
gfortran 24 24 / - 200 300 10 15 119:20:22 14:21:31 2649760kb 5561184kb
gfortran 28 28 / - 200 300 10 15 120:51:06 13:50:43 2682196kb 6019036kb
gfortran 32 32 / - 200 300 10 15 111:49:18 11:53:40 4576456kb 8634292kb
gfortran 32 32 / - 200 300 1 15 42:42:44 04:00:18 770872kb 4532180kb
gfortran 32 32 / - 200 300 3 15 70:18:08 07:01:26 1208800kb 4969984kb
gfortran 32 32 / - 200 300 5 15 95:55:14 10:31:05 1639344kb 5400508kb
gfortran 32 32 / - 200 300 8 15 107:05:38 11:34:49 2284888kb 6046028kb
gfortran 32 32 / - 200 300 30 15 319:53:55 42:24:09 7021932kb 10790156kb
gfortran 32 32 / - 20 300 10 15 228:50:48 18:35:44 2714784kb 6476044kb
gfortran 32 32 / - 50 300 10 15 108:17:08 06:55:16 2715344kb 6476064kb
gfortran 32 32 / - 1000 300 10 15 136:16:03 24:14:06 2723820kb 6488536kb
gfortran 32 32 / - 200 300 10 45 114:26:30 15:12:58 2715612kb 6476788kb
gfortran 32 32 / - 200 300 30 45 367:19:59 53:26:29 7021884kb 10790320kb
ifort 1 1 / - 200 300 10 15 105:46:30 110:11:03 4588208kb 5504648kb
ifort 4 4 / - 200 300 10 15 111:09:32 31:06:25 4597672kb 5867068kb
ifort 8 8 / - 200 300 10 15 119:05:04 17:37:34 4616160kb 6351488kb
ifort 16 16 / - 200 300 10 15 141:59:37 12:06:36 2665140kb 5167292kb
ifort 32 32 / - 200 300 10 15 111:25:08 08:00:50 2819644kb 7090488kb
ifort 32 32 / - 200 300 1 15 43:04:00 02:43:44 814240kb 4968648kb
ifort 32 32 / - 200 300 3 15 75:03:20 04:36:27 1281132kb 5427484kb
ifort 32 32 / - 200 300 5 15 150:51:00 06:53:25 1740148kb 5933344kb
ifort 32 32 / - 200 300 8 15 106:26:25 07:41:32 3762832kb 8339312kb
mpiifort 1 - / 1 200 300 10 15 102:41:36 102:53:51 43385256kb 49330324kb
mpiifort 2 - / 2 200 300 10 15 114:24:06 57:18:47 44108964kb 53552948kb
mpiifort 4 - / 4 200 300 10 15 111:55:41 28:02:06 45277532kb 59690240kb
mpiifort 8 - / 8 200 300 10 15 127:49:12 16:01:23 46715756kb 77471268kb
mpiifort 12 - / 12 200 300 10 15 151:27:13 12:39:38 47933548kb 98675384kb
mpiifort 16 - / 16 200 300 10 15 180:11:14 11:18:07 51161032kb 144395756kb
mpiifort 32 - / 32 200 300 10 15 451:06:20 14:09:07 60667004kb 318533076kb
research/memos/kshell.1660625876.txt.gz · 最終更新: 2022/08/16 13:57 by kobayash
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