Porting VASP version 6.4.3 on Fujistu A64FX platforms
Posted: Fri May 31, 2024 2:20 am
This is a notice for VASP users using Fujitsu A64FX platform.
As found the makefile.include template files for Fujitsu A64FX (makefile.include.fujitsu_a64fx, makefile.include.fujitsu_a64fx_omp) in the vasp-6.4.3 soruce code distribution require update in the line
This update reduces compiler optimization level from -Kfast to -O2 when compiling two object files nonl.o and vdw_nl.o
With this update as above, the binaries verification over the whole test suite pass. Otherwise, i.e. with the distributed templates, two test fails.
One is bulk_BN_vdW-DF3-opt1. To pass it nonl.o optimization must be reduced.
Another is TiO2_IBRION=2. It is affected by level of compiler optimization of vdw_nl.o
If your VASP calculations on Fujitsu A64FX machines involve either the non-local projection operators on a plane wave grid or the non-local correlation functional of Dion et al., the above update of makefile.include is strongly advised.
Ivan Rostov
NCI Austrlalia, Canberra
As found the makefile.include template files for Fujitsu A64FX (makefile.include.fujitsu_a64fx, makefile.include.fujitsu_a64fx_omp) in the vasp-6.4.3 soruce code distribution require update in the line
Code: Select all
-OBJECTS_O2 += fft3dlib.o
+OBJECTS_O2 += fft3dlib.o nonl.o vdw_nl.oWith this update as above, the binaries verification over the whole test suite pass. Otherwise, i.e. with the distributed templates, two test fails.
One is bulk_BN_vdW-DF3-opt1. To pass it nonl.o optimization must be reduced.
Another is TiO2_IBRION=2. It is affected by level of compiler optimization of vdw_nl.o
If your VASP calculations on Fujitsu A64FX machines involve either the non-local projection operators on a plane wave grid or the non-local correlation functional of Dion et al., the above update of makefile.include is strongly advised.
Ivan Rostov
NCI Austrlalia, Canberra