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henniggroup / VASPsol

Solvation model for the plane wave DFT code VASP.
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Unable to build VASP 5.4.4 with new Intel OneAPI compilers, mpi mkl #75

Open aantao opened 2 years ago

aantao commented 2 years ago

I am using the following versions of Intel OneAPI compilers: Compilers 2022.1.0 MPI 2021.6.0 MKL 2022.1.0 When running "make all", I get the following error:

solvation.o: In function `pot_lpcm_k_mp_createcavity_':
solvation.f90:(.text+0x14a6d): undefined reference to `errfc_'
make[2]: *** [makefile:145: vasp] Error 1
make[2]: Leaving directory '/.../vaspsol/vasp.5.4.4/build/std'
cp: cannot stat 'vasp': No such file or directory
make[1]: *** [makefile:142: all] Error 1
make[1]: Leaving directory '/.../vaspsol/vasp.5.4.4/build/std'
make: *** [makefile:10: std] Error 2

Not sure how to resolve this issue.

ericfonseca95 commented 2 years ago

Hello,

A quick fix for this is to replace line 414 in solvation.F with this line: CE_S(I) = ERFC( log(MAX(REAL(RWORK(I),KIND=q),CHGMIN)/nc_k) / SQRT(2._q)/sigma_k ) / 2._q Then try recompiling VASP. Let me know if this helps,

Eric Fonseca