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| 両方とも前のリビジョン前のリビジョン次のリビジョン | 前のリビジョン | ||
| research:memos:kshell [2022/08/11 03:21] – [Calculation time] kobayash | research:memos:kshell [2022/08/18 19:17] (現在) – [Calculation time] kobayash | ||
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| 行 6: | 行 6: | ||
| * KSHELL official page: https:// | * KSHELL official page: https:// | ||
| - | ==== Installation ==== | + | ==== Installation |
| The latest version is ver3.1 on Jul. 29, 2022. You can download kshell-20220610-ver3.1.tar.gz from Shimizu-san' | The latest version is ver3.1 on Jul. 29, 2022. You can download kshell-20220610-ver3.1.tar.gz from Shimizu-san' | ||
| - | After downloading the file, place it in any directory. | + | After downloading the file, place it in any directory. |
| < | < | ||
| + | $ mkdir / | ||
| + | $ cd / | ||
| $ mkdir kshell | $ mkdir kshell | ||
| - | $ cp < | ||
| $ cd kshell | $ cd kshell | ||
| + | $ mv < | ||
| $ tar zxvf kshell-20220610-ver3.1.tar.gz | $ tar zxvf kshell-20220610-ver3.1.tar.gz | ||
| $ ls | $ ls | ||
| 行 18: | 行 20: | ||
| $ cd kshell-20220610-ver3.1 | $ cd kshell-20220610-ver3.1 | ||
| $ ls | $ ls | ||
| - | ... | + | bin doc snt src test |
| </ | </ | ||
| - | Then, compile the code in the directory " | + | Then, compile the code in the directory " |
| + | === gfortran === | ||
| + | The compiler gfortran is available on saho-a/ | ||
| + | < | ||
| + | $ cd / | ||
| + | $ emacs Makefile | ||
| - | ==== Calculation time ==== | + | # --- Intel Fortran compiler, single node |
| - | Some parameters were changed in the input file in order to see the total calculation time. | + | FC = ifort |
| - | + | FFLAGS | |
| - | ^ Compiler ^ No. of CPU (ncpus) ^ OMP_NUM_THREADS ^ max_lanc_vec ^ maxiter ^ no_eigen ^ n_restart_vec ^ CPU time ^ all time ^ resources_used. mem ^ resources_used. vmem ^ | + | # FFLAGS |
| - | | gfortran | 1 | 1 | 200 | 300 | 10 | 15 | 106:18:50 | 109: | + | # FFLAGS = -fast -qopenmp -no-ipo -check bounds -check pointers -check uninit -traceback |
| - | | gfortran | 2 | 2 | 200 | 300 | 10 | 15 | 105:11:48 | 58: | + | # FFLAGS = -g -check all -warn -traceback -debug all -p -no-ipo -qopenmp |
| - | | gfortran | 3 | 3 | 200 | 300 | 10 | 15 | 107:59:03 | 43: | + | # FFLAGS = -g -check all -warn -traceback -debug all -p -no-ipo |
| - | | gfortran | 4 | 4 | 200 | 300 | 10 | 15 | 104:32:44 | 34: | + | # FFLAGS = -g -check all -traceback -debug all -p -no-ipo |
| - | | gfortran | 6 | 6 | 200 | 300 | 10 | 15 | 107:48:40 | 26: | + | LIBS = -qmkl # Intel Math Kernel Library for BLAS/LAPACK routines |
| - | | gfortran | 8 | 8 | 200 | 300 | 10 | 15 | 105:30:33 | 21: | + | |
| - | | gfortran | 12 | 12 | 200 | 300 | 10 | 15 | 111:05:49 | 18: | + | |
| - | | gfortran | 16 | 16 | 200 | 300 | 10 | 15 | 109:26:15 | 15: | + | |
| - | | gfortran | 20 | 20 | 200 | 300 | 10 | 15 | 116:53:55 | 14: | + | |
| - | | gfortran | 24 | 24 | 200 | 300 | 10 | 15 | 119:20:22 | 14: | + | |
| - | | gfortran | 28 | 28 | 200 | 300 | 10 | 15 | 120:51:06 | 13: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 10 | 15 | 111:49:18 | 11: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 1 | 15 | 42: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 3 | 15 | 70: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 5 | 15 | 95: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 8 | 15 | 107:05:38 | 11: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 30 | 15 | 319:53:55 | 42: | + | |
| - | | gfortran | 32 | 32 | 20 | 300 | 10 | 15 | 228:50:48 | 18: | + | |
| - | | gfortran | 32 | 32 | 50 | 300 | 10 | 15 | 108:17:08 | 06: | + | |
| - | | gfortran | 32 | 32 | 1000 | 300 | 10 | 15 | 136:16:03 | 24: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 10 | 45 | 114:26:30 | 15: | + | |
| - | | gfortran | 32 | 32 | 200 | 300 | 30 | 45 | 367:19:59 | 53: | + | |
| - | | ifort | 32 | 32 | 200 | 300 | 10 | 15 | 111:25:08 | 08: | + | |
| - | | ifort | 16 | 16 | 200 | 300 | 10 | 15 | 141:59:37 | 12: | + | |
| - | | ifort | 32 | 32 | 200 | 300 | 1 | 15 | 43: | + | |
| + | # --- GNU Fortran compiler, single node | ||
| + | # FC = gfortran | ||
| + | # FFLAGS = -O3 -fopenmp -fallow-argument-mismatch | ||
| + | # LIBS = -llapack -lblas -lm | ||
| + | | ||
| + | | ||
| + | # --- 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 8.3.1 | 1 | 1 / - | 200 | 300 | 10 | 15 | 106:18:50 | 109: | ||
| + | | gfortran 8.3.1 | 2 | 2 / - | 200 | 300 | 10 | 15 | 105:11:48 | 58: | ||
| + | | gfortran 8.3.1 | 3 | 3 / - | 200 | 300 | 10 | 15 | 107:59:03 | 43: | ||
| + | | gfortran 8.3.1 | 4 | 4 / - | 200 | 300 | 10 | 15 | 104:32:44 | 34: | ||
| + | | gfortran 8.3.1 | 6 | 6 / - | 200 | 300 | 10 | 15 | 107:48:40 | 26: | ||
| + | | gfortran 8.3.1 | 8 | 8 / - | 200 | 300 | 10 | 15 | 105:30:33 | 21: | ||
| + | | gfortran 8.3.1 | 12 | 12 / - | 200 | 300 | 10 | 15 | 111:05:49 | 18: | ||
| + | | gfortran 8.3.1 | 16 | 16 / - | 200 | 300 | 10 | 15 | 109:26:15 | 15: | ||
| + | | gfortran 8.3.1 | 20 | 20 / - | 200 | 300 | 10 | 15 | 116:53:55 | 14: | ||
| + | | gfortran 8.3.1 | 24 | 24 / - | 200 | 300 | 10 | 15 | 119:20:22 | 14: | ||
| + | | gfortran 8.3.1 | 28 | 28 / - | 200 | 300 | 10 | 15 | 120:51:06 | 13: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 10 | 15 | 111:49:18 | 11: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 1 | 15 | 42: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 3 | 15 | 70: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 5 | 15 | 95: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 8 | 15 | 107:05:38 | 11: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 30 | 15 | 319:53:55 | 42: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 20 | 300 | 10 | 15 | 228:50:48 | 18: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 50 | 300 | 10 | 15 | 108:17:08 | 06: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 1000 | 300 | 10 | 15 | 136:16:03 | 24: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 10 | 45 | 114:26:30 | 15: | ||
| + | | gfortran 8.3.1 | 32 | 32 / - | 200 | 300 | 30 | 45 | 367:19:59 | 53: | ||
| + | | ifort 19.1.1.217 | 1 | 1 / - | 200 | 300 | 10 | 15 | 105:46:30 | 110: | ||
| + | | ifort 19.1.1.217 | 4 | 4 / - | 200 | 300 | 10 | 15 | 111:09:32 | 31: | ||
| + | | ifort 19.1.1.217 | 8 | 8 / - | 200 | 300 | 10 | 15 | 119:05:04 | 17: | ||
| + | | ifort 19.1.1.217 | 16 | 16 / - | 200 | 300 | 10 | 15 | 141:59:37 | 12: | ||
| + | | ifort 19.1.1.217 | 32 | 32 / - | 200 | 300 | 10 | 15 | 111:25:08 | 08: | ||
| + | | ifort 19.1.1.217 | 32 | 32 / - | 200 | 300 | 1 | 15 | 43: | ||
| + | | ifort 19.1.1.217 | 32 | 32 / - | 200 | 300 | 3 | 15 | 75: | ||
| + | | ifort 19.1.1.217 | 32 | 32 / - | 200 | 300 | 5 | 15 | 150:51:00 | 06: | ||
| + | | ifort 19.1.1.217 | 32 | 32 / - | 200 | 300 | 8 | 15 | 106:26:25 | 07: | ||
| + | | ifort 2021.3.0 | ||
| + | | ifort 2021.3.0 | ||
| + | | ifort 2021.3.0 | ||
| + | | ifort 2021.3.0 | ||
| + | | ifort 2021.3.0 | ||
| + | | ifort 2021.3.0 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpiifort 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
| + | | mpif90 2021.3 | ||
