Friday, September 20, 2013

Compile a VASP version 5.3 in a linux intel cluster

s1. Download  vasp.5.lib.tar and  VASP.tgz files from VASP website with permission and license.
s2. Make a diretory: vasp-paralell. Command: mkdir vasp-paralell
s3. copy vasp.5.lib.tar and  VASP.tgz into this directory. Command: cp vasp.5.lib.tar VASP.tgz vasp-paralell
s4.  cd vasp-paralell, tar -xzvf VASP.tgz, tar -xvf vasp.5.lib.tar
s5.  mkdir potpaw_LDA, mkdir potpaw_PBE, mkdir src
s6. mv potpaw_LDA.52.tar potpaw_LDA
s7. cd potpaw_LDA, tar -xvf potpaw_LDA.52.tar
s8. cd .. ,  mv  potpaw_PBE.52.tar potpaw_PBE
s9. cd potpaw_PBE, tar -xvf potpaw_PBE.52.tar
s10. mv vasp.5.3.3.tar src, mv vasp.5.lib src
s11. cd src, tar -xvf vasp.5.3.3.tar
s12. cd /vasp.5.lib
s13.cp makefile.linux_efc_itanium Makefile,
s14. make, you will see following information:
gcc -E -P -C preclib.F >preclib.f
ifort -O1 -FI -FR  -c preclib.f
mpicc -O -c timing_.c
mpicc -O -c derrf_.c
mpicc -O -c dclock_.c
gcc -E -P -C diolib.F >diolib.f
ifort -O1 -FI -FR  -c diolib.f
gcc -E -P -C dlexlib.F >dlexlib.f
ifort -O1 -FI -FR  -c dlexlib.f
gcc -E -P -C drdatab.F >drdatab.f
ifort -O1 -FI -FR  -c drdatab.f
ifort -O1 -FI  -c lapack_double.f
lapack_double.f(10179): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_double.f(10181): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
lapack_double.f(20692): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_double.f(20694): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
lapack_double.f(20706): remark #5140: Unrecognized directive
CDIR$             NEXTSCALAR
----------------------------^
lapack_double.f(20708): remark #5140: Unrecognized directive
CDIR$             NEXT SCALAR
-----------------------------^
lapack_double.f(20733): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_double.f(20735): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
ifort -O1 -FI  -c linpack_double.f
ifort -O1 -FI  -c lapack_atlas.f
lapack_atlas.f(12864): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_atlas.f(12866): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
lapack_atlas.f(18861): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_atlas.f(18863): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
lapack_atlas.f(18875): remark #5140: Unrecognized directive
CDIR$             NEXTSCALAR
----------------------------^
lapack_atlas.f(18877): remark #5140: Unrecognized directive
CDIR$             NEXT SCALAR
-----------------------------^
lapack_atlas.f(18902): remark #5140: Unrecognized directive
CDIR$          NEXTSCALAR
-------------------------^
lapack_atlas.f(18904): remark #5140: Unrecognized directive
CDIR$          NEXT SCALAR
--------------------------^
rm libdmy.a
rm: cannot remove `libdmy.a': No such file or directory
make: [libdmy.a] Error 1 (ignored)
ar vq libdmy.a preclib.o timing_.o derrf_.o dclock_.o  diolib.o dlexlib.o drdatab.o
ar: creating libdmy.a
a - preclib.o
a - timing_.o
a - derrf_.o
a - dclock_.o
a - diolib.o
a - dlexlib.o
a - drdatab.o
s15. cd VASP/vasp.5.3/src
s16. cp makefile.linux_ifc_P4 Makefile
s17. vi Makefile
s18. MKL_PATH=YOURPATH/mkl/lib/intel64
s19. MKL_FFTW_PATH=/YOURPATH/mkl//interfaces/fftw3xf/
s20. LAPACK= YOURPATH/mkl/lib/intel64/libmkl_intel_lp64.a
s21. make
Finally, you should be able to see vasp exe file generated.

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