Install vasp4.6 on Itanium2 and Intel Fortran Compiler

1. vasp4.6 is a commercial software for Quantum Chemistry computing. Here is the source code package. From Austria. This software can also be used in physics for molecular dynamics analysis.

2. Declare that vasp4.6 cannot be compiled on the intel Fortran compiler 8 series. A fortcom internal error is reported. This is a compiler bug.

3. We recommend that you compile VASP on Intel Fortran compiler V7. because you do not have this version, you have to use the latest intel Fortran compiler 9.0 for testing. SH and write a simple f90ProgramTo test ).

4. First, open two packages in tar. Naturally, install vasp.4.lib first, which is very simple:

CP makefile. linux_efc_itanium makefile

EFC is the name of the Intel Fortran compiler. It is now ifort (EFC used to be V7)

Edit the MAKEFILE file and change fc = EFC to fc =/opt/intel_fc_90/bin/ifort.

Finally, make generates libdmy. A and some other. O files.

5. Enter the vasp.4.6 directory, as shown in the following figure:

CP makefile. linux_efc_itanium makefile

EFC is the name of the Intel Fortran compiler. It is now ifort (EFC used to be V7)

Edit the MAKEFILE file and change fc = EFC to fc =/opt/intel_fc_90/bin/ifort.

Modify the address of the BLAs database because VASP requires the BLAs database. Here, the default configuration is Intel's MKL library, which happens to be available on itanium. Therefore, the original configuration is as follows:

Blas =-L/opt/Intel/mkl50/lib/64/-lmkl_i2p-lmkl_vml_i2p-lguide

Changed:

Blas =-L/opt/Intel/mkl72cluster/lib/64/-lmkl_i2p-lmkl_vml_i2p-lguide

OK! If you do not have an Intel MKL library, you can use libgoto's itanium version!

6. Make will be OK!

7. Note that if the Intel 9 compiler does not work, find a 7-version compiler.

8. If you want to compile the file into a parallel version, read the mpif90 project in makefile in detail. We recommend using LAM or mpich, and it is best not to bind the G77 or f77 Fortran compiler to both, you only need to configure an mpif90!

Subsequent progress:

It doesn't work if you use IFC 9. The phenomenon is that when you compile a source file, it will die there and it will always be compiled, just like entering an endless loop.

Later, the user called to inform us that VASP can be compiled on ifc8.x by changing-O3 of cflags to-O2!