== TD-DFT: mkl2017,mkl2018 ==

Environment:

{{{
intel/17.0.7 or gcc/8.1.0
/public4/soft/intel/2017/compilers_and_libraries_2017.7.259/linux/mkl
}}}


Input:

{{{

$COMPASS
Title
 CH2O+ Molecule test run
Basis
 aug-cc-pvtz
Geometry
 N 0.0  0.0 0.0
 N 0.0  0.0 1.1164
END geometry
Skeleton
Group
C(1)
$END

$XUANYUAN
Direct
Schwarz
$END

$SCF
ROKS
DFT # xc functionals
GB3LYP
charge
1
spin
2
$END

$TDDFT
IMETHOD
 2
ISF
 0
IDIAG 
 1
ITDA
 0
icorrect # these three variables control x-tddft
 1
itest
 1 
itrans
 1
iexit # no. of excited states
 50
#adaptivegrid
# -1
#numinttype
# 1
$END

}}}

Error:

{{{


Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x2b46e923b66f in ???
#1  0x2b46e3094ba5 in ???
#2  0x2b46ea27b64a in ???
#3  0x2b46e18d8e94 in ???
#4  0x2b46e1958b9f in ???
#5  0x2b46e366f73e in ???
#6  0x2b46e35f95ed in ???
#7  0x2b46e35f302c in ???
#8  0x2b46e1004455 in ???
#9  0x2b46d49a666f in realmat_dgeev2_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/libmath_util/mat_real.F90:406
#10  0x2b46d49709fc in dvdson_rpa_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/libmath_util/dvdson_rpa.F90:150
#11  0x2b46d4915ec6 in dvdson_rpa_block_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/libmath_util/dvdson_block.F90:209
#12  0x2b46caa5678c in tddft_solver_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/tddft_util/tddft_solver.F90:92
#13  0x2b46ca87d5cf in tddft_main_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/tddft_util/tddft_main.F90:102
#14  0x42351e in tddft_drv_
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/tddft/tddft_drv.F90:89
#15  0x422e78 in MAIN__
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/tddft/main.F90:8
#16  0x422ece in main
        at /public4/home/pgv3801/softwares/bdf-bak/bdf-pkg_gnu/source/tddft/main.F90:12
slurmstepd: error: *** JOB 1413250 ON e1401 CANCELLED AT 2020-09-21T17:51:05 ***

}}}

Problem: mat_real.F90, this version of mkl requires memory space greater than the default one ldwork=4*n.
No problem for mkl2019. The problem could be worked around by inquiring an optimal space size first.

{{{

396    vl = 0.d0; vr = 0.d0
397    e  = 0.d0
398    allocate(wi(n))
399    wi=0.d0
400    !ldwork=4*n
401    !allocate(dwork(ldwork))
402    !dwork=0.d0
403    !info=0
404    !write(*,*) 'n=',n,' ldwork=',ldwork
405    !write(*,*) allocated(wi)
406    !write(*,*) allocated(dwork)
407    !call dgeev('n','v',n,a,n,e,wi,vl,n,vr,n,dwork,ldwork,info)
408 
409    ldwork = -1
410    call dgeev('n','v',n,a,n,e,wi,vl,n,vr,n,work,ldwork,info)
411    ldwork = int(work)
412    write(*,*) 'n=',n,' 4*n=',4*n,' ldwork=',ldwork
413    allocate(dwork(ldwork))
414    dwork=0.d0
415    info=0
416    call dgeev('n','v',n,a,n,e,wi,vl,n,vr,n,dwork,ldwork,info)
417 

}}}