| ... | ... | @@ -63,11 +63,165 @@ export PATH=$PATH:/home/users/gabrielw/grant_518/project_data/wslda/lib/wdata/bi |
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```
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# Step 3: Compiling ELPA
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See [here](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/ELPA-installation-guide#installation-on-eagle) for instructions
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See [here](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/ELPA-installation-guide#installation-on-eagle) for instructions.
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ELPA provides tool
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# Step 4: Setting templates for `st` codes
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The same operations were applied to `st-project-template` and `st-testcase-uniform` folders. The following files were modified to the form as presented below.
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### env.sh
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```bash
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# source env.sh
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module load impi/2020.4.912
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module load mkl/2020.0.4
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module load cudatoolkit/8.0.61-21551265
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export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/mnt/storage_2/project_data/grant_518/share/elpa/lib/
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module list
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cat $WSLDA/VERSION.h
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```
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### Makefile
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```bash
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# LOAD MODULES BEFORE COMPILATION
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#
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# module load impi/2020.4.912
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# module load mkl/2020.0.4
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# module load cudatoolkit/8.0.61-21551265
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# COMPILER
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CXX=mpiicc
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PYTHON=python
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# DIRECTORY SETTINGS (must end with /)
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WSLDADIR=/mnt/storage_2/project_data/grant_518/wslda/
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OBJDIR=./obj/
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# folder where executable binary will be placed (will be created automatically)
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BINDIR=./
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# COMPILER FLAGS
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CFLAGS= -O3 -I/mnt/storage_2/project_data/grant_518/share/elpa/include/elpa-2021.05.002/
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LIBS=-lfftw3 -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lstdc++ -ldl -L/mnt/storage_2/project_data/grant_518/share/elpa/lib/ -lelpa
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# ----- DO NOT MODIFY -----
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include $(WSLDADIR)hpc-engine/mk.st
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```
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### job.sh
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```bash
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#!/bin/bash -l
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#SBATCH -J test # name that will be displayed in queue system
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#SBATCH --output="test.out" # stdout will be saved here
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#SBATCH -N 2 # here set number of nodes
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#SBATCH -n 56 # must be: for altair n=N*32; for standard n=N*28
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#SBATCH --mem-per-cpu=2GB
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#SBATCH --time=00:10:00 # here set walltime hh:mm:ss
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#SBATCH --mail-type=BEGIN,END,FAIL # notifications for job started, done & fail
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#SBATCH --mail-user=your@email # send-to address
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#SBATCH -p standard # altair or standard
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## ------ QUEUE SYSTEM ------
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## For submission use:
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## sbatch job.sh
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## For checking status use:
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## squeue
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## To kill job use:
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## scancel pid
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##
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## ------ COMPUTATION -------
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## For computation it is recomended to use location:
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## cd ~/grant_518/scratch/
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cd $SLURM_SUBMIT_DIR
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source ./env.sh
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## NOTE: YOU MUST ASSURE: -np=N*32 for altair
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## -np=N*28 for standard
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mpirun -np 56 ./st-wslda-2d input.txt
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```
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### predefines.h
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The `job.sh` script is configured to send the code to standard CPU nodes. Thus, one needs to set the correct drivers for ELPA.
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```c
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#define DIAGONALIZATION_ROUTINE ELPA
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// ...
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/**
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* uncomment it if you want to activate GPUs for diagonalizations
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* */
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// #define ELPA_USE_GPU
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/**
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* Select ELPA kernels,
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* for more info see documentation of ELPA lib
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* */
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#define ELPA_USE_SOLVER ELPA_SOLVER_2STAGE
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#define ELPA_USE_COMPLEX_KERNEL ELPA_2STAGE_COMPLEX_GENERIC
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#define ELPA_USE_REAL_KERNEL ELPA_2STAGE_REAL_GENERIC
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```
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You can always check the available ELPA kernel on your system by executing the tool `elpa2_print_kernels`.
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## Testing `st` codes
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For testing, it is recommended to use `st-testcase-uniform`.
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```
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# Use scratch area for tests
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gabrielw@eagle:~$ cd grant_518/scratch/
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gabrielw@eagle:~/grant_518/scratch$ cp -r $WSLDA/st-testcase-uniform .
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gabrielw@eagle:~/grant_518/scratch$ cd st-testcase-uniform/
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gabrielw@eagle:~/grant_518/scratch/st-testcase-uniform$ ls
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env.sh input.txt job.sh logger.h Makefile predefines.h problem-definition.h README.txt
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# Compile codes
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gabrielw@eagle:~/grant_518/scratch/st-testcase-uniform$ srun --pty -n 1 /bin/bash
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gabrielw@e1729:~/grant_518/scratch/st-testcase-uniform$ source env.sh
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gmp/5.1.3 load complete.
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mpfr/3.1.2 load complete.
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libmpc/1.0.1 load complete.
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gcc/6.2.0 load complete.
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icc/19.1.3.304 load complete.
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impi/2020.4.912 load complete.
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mkl/2020.0.4 load complete.
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cudatoolkit/8.0.61-21551265 load complete.
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Currently Loaded Modulefiles:
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1) gmp/5.1.3(default) 3) libmpc/1.0.1(default) 5) icc/19.1.3.304(default) 7) mkl/2020.0.4(default)
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2) mpfr/3.1.2(default) 4) gcc/6.2.0 6) impi/2020.4.912(default) 8) cudatoolkit/8.0.61-21551265
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#define CODE "W-SLDA-TOOLKIT"
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#define VERSION "2021.09.05"
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gabrielw@e1729:~/grant_518/scratch/st-testcase-uniform$ make
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mkdir -p ./obj/
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mkdir -p ./
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mpiicc -O3 -I/mnt/storage_2/project_data/grant_518/share/elpa/include/elpa-2021.05.002/ -I/mnt/storage_2/project_data/grant_518/wslda/hpc-engine/ -I/mnt/storage_2/project_data/grant_518/wslda/lib/wdata/c/ -I/mnt/storage_2/project_data/grant_518/wslda/lib/wderiv/c/ -I/mnt/storage_2/project_data/grant_518/wslda/lib/winterp/c/ -I./ -DWSLDA -DCODEDIM=1 -c -o obj/s1dpca.o /mnt/storage_2/project_data/grant_518/wslda/hpc-engine/s2dpca.c
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# ...
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gabrielw@e1729:~/grant_518/scratch/st-testcase-uniform$ exit
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# submit the job and wait till it executes
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gabrielw@eagle:~/grant_518/scratch/st-testcase-uniform$ sbatch job.sh
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Submitted batch job 19722600
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# check is files were produced...
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gabrielw@eagle:~/grant_518/scratch/st-testcase-uniform$ ls
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env.sh logger.h predefines.h st-wslda-1d test test_checkpoint.dat test_input.txt test_nu.wdat test_problem-definition.h test_tau_a.wdat test_V_ext_a.wdat
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input.txt Makefile problem-definition.h st-wslda-2d test_A_a.wdat test_delta_ext.wdat test_j_a.wdat test.out test_rho_a.wdat test_V_a.wdat test.wlog
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job.sh obj README.txt st-wslda-3d test_alpha_a.wdat test_delta.wdat test_logger.h test_predefines.h test.stdout test_velocity_ext_a.wdat test.wtxt
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# ... and if the code converged
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gabrielw@eagle:~/grant_518/scratch/st-testcase-uniform$ tail test.stdout
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E_potext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
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E_pairext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
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E_velext: NEW= 0 OLD= 0 DIFF= 0 CONVSTATUS= PASS
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------------------------------------------------------------------------------------------
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E_tot: NEW= 0.41534176 OLD= 0.41534176 DIFF= -6.0015734e-09 CONVSTATUS= PASS
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# MINIMIZATION FUNCTION: -3.20717243
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# FUNCTION CHANGED BY: -7.57995854
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# WRITING CHECKPOINT FILE `test_checkpoint.dat`
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# TIMING rt_tot= 0.51: rt_zheev= 0.03[ 5.56%] rt_dens= 0.00[ 0.72%] rt_pot= 0.00[ 0.14%] rt_me= 0.00[ 0.06%] rt_redistrib= 0.00[ 0.31%] rt_other= 0.48[93.21%]
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# ALGORITHM CONVERGED!
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```
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# Step 5: Setting templates for `td` codes
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TODO |
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\ No newline at end of file |
