It worked when I used:
username@computername:~$ cd $WIENROOT/SRC_dstart
username@computername:~/WIEN2k/SRC_dstart$ cp charge.f charge.f_old
username@computername:~/WIEN2k/SRC_dstart$ sed 's/ simd / parallel do /'
charge.f_old > charge.f
username@computername:~/WIEN2k/SRC_dstart$ make
username@computername:~/WIEN2k/SRC_dstart$ cp dstart ../dstart
I first compiled it having the flag -standard-semantics in the Makefile
for FOPT and FPOPT. Then, I compiled it again with "make" but after a
"make clean" without that flag in the FOPT and FPOPT lines of the
Makefile. In both cases, it compiled successfully.
The later case used the default SRC_dstart Intel compiler options
produced by the WIEN2k 24.1 siteconfig:
-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
buffered_io -I$(MKLROOT)/include $(OMP_SWITCH)
When the above line of compiler flags was used, the following shows the
terminal output of the successful build (i.e., no link errors):
...
ifx -o dstart module.o W2kinit.o atom_read.o atom_write.o
atom_superpos.o charge.o cputim.o cub_xc_back.o deter.o dstart.o
errclr.o errflg.o getfft.o gpoint.o gtfnam.o init.o integrn.o
inter_superpos.o inter_write.o kapp.o kdelta.o ifflim.o make_inter.o
make_neigh_list.o make_spheres.o normal.o old_dstart.o outerr.o
pot_start.o pot_diff.o recpr.o rgen.o rotate.o rotdef.o setn.o somm1.o
somm2.o stern.o somm.o sortag.o suml.o sumfac.o SymmRot.o W2kutils.o
ylm.o AtomsParsE.o kappE.o DstartFitE.o kappM.o -O -FR -mp1 -w -prec_div
-pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp
-L/opt/intel/oneapi/mkl/2025.0/lib/ -lpthread -lm -ldl -liomp5
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
make[1]: Leaving directory '/home/username/WIEN2k/SRC_dstart'
The parallel dstart_mpi also compiled successfully in both cases with
that "parallel do" change when I used "make para".
Thanks,
Gavin
WIEN2k user
On 12/30/2024 11:09 AM, Laurence Marks wrote:
Probably better to include a space after:
sed 's/ simd / parallel do /' charge.f_old > charge.f
N.B., I have not checked the accuracy. While dnrm2 is very accurate,
Intel's ddot is not for whatever reason.
___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Mon, Dec 30, 2024, 11:38 Laurence Marks <[email protected]>
wrote:
Try this:
cd $WIENROOT/SRC_Globals
cp charge.f charge.f_old
sed 's/ simd / parallel do/' charge.f_old > charge.f
At least with my version of ifx (ifx (IFORT) 2021.1 Beta 20201113)
the "$omp simd" lines fail even without -qopenmp. However, when
they are converted to a straight parallel do they work fine. There
are some pages noting issues if you search for "ifx omp simd".
On Fri, Dec 27, 2024 at 11:49 AM Laurence Marks
<[email protected]> wrote:
I will send a few variants of charge.f next week. The cleanest
solution is probably to add to relevant routines something like
#ifdef _IFX
$NOOPTOMIZE
#endif
I don't have access at the moment to the ifx docu to determine
what the right directives are.
---
Emeritus Professor Laurence Marks (Laurie)
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
<https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think
what nobody else has thought" Albert Szent-Györgyi
On Fri, Dec 27, 2024, 16:04 Gavin Abo <[email protected]> wrote:
The problem I've encountered with using
-standard-semantics is that only lapw0 and lapw1 don't
compile with unreferenced errors (e.g., libxc).
Currently, a work around seems to be to recompile lapw0
and lapw1 with -O0 without -standard-semantics.
I tried removing -pad but the segmentation error still
happens:
username@computername:~/WIEN2k/SRC_dstart$ grep 'OPT ='
Makefile
FOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
$(OMP_SWITCH)
FPOPT = -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
$(OMP_SWITCHP) $(OMP_SWITCHP)
username@computername:~/WIEN2k/SRC_dstart$ make
...
make dstart FORT=ifx FFLAGS=' -O -FR -mp1 -w -prec_div
-pc80 -ip -DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp '
make[1]: Entering directory '/home/username/WIEN2k/SRC_dstart'
...
ifx -O -FR -mp1 -w -prec_div -pc80 -ip -DINTEL_VML
-traceback -assume buffered_io
-I/opt/intel/oneapi/mkl/2025.0/include -qopenmp -c charge.f
#0 0x0000615e21717b41
#1 0x0000615e2177c457
#2 0x0000615e2177c585
#3 0x0000071d83e45320
#4 0x0000615e2089cba0
#5 0x0000615e22ab0f28
#6 0x0000615e21089b27
#7 0x0000615e2108966c
#8 0x0000615e2125b59a
#9 0x0000615e20fc7253
#10 0x0000615e20e7e752
#11 0x0000615e20c0baac
#12 0x0000615e20c0ac9d
#13 0x0000615e20c0abf1
#14 0x0000615e20febfe2
#15 0x0000615e20bb0c1c
#16 0x0000615e208f2e94
#17 0x0000615e208f2cb9
#18 0x0000615e20869241
#19 0x0000615e20868f71
#20 0x0000615e2097f34a
#21 0x0000615e2097f121
#22 0x0000615e20e9c8a9
#23 0x0000615e216b4cfa
#24 0x0000615e216b2a37
#25 0x0000615e2165e64b
#26 0x0000615e2183a704
#27 0x0000071d83e2a1ca
#28 0x0000071d83e2a28b __libc_start_main + 139
#29 0x0000615e2149519e
charge.f: error #5633: **Internal compiler error:
segmentation violation signal raised** Please report this
error along with the circumstances in which it occurred in
a Software Problem Report. Note: File and line given may
not be explicit cause of this error.
compilation aborted for charge.f (code 3)
...
Gavin
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--
Emeritus Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar
link <http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en>
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Györgyi
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