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Dear Prof. Blaha,<br>
<br>
Yes, I sourced all Intel files for mkl, ifort and icc variables. I
added option -v to ifort comiler options, so I can see verbose
output. Here is what the compiler says for lapw0 program
compilation:<br>
=============================================================================<br>
<tt>ifort -o lapw0 cputim.o modules.o reallocate.o ainv.o
am05_xscss.o b88.o blyp.o brj.o charg2.o charg3.o charge.o
chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o
cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o
dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o
ev92ex.o exch.o exch17.o fftw_para.o fithi.o fxhpbe.o fx_revtpss.o
fx_tpss.o gbass.o gcor.o gea.o geaex.o getff1.o getfft.o gpoint.o
gpointm.o grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o latgen.o
multfc.o multsu.o outerr.o pbea.o pbem.o pbe1.o pbe2.o pbesol.o
poissn.o potfac.o pwxad4.o pwxad5.o qranf.o readstruct.o rean0.o
rean1.o rean3.o rean4.o rhopw.o rotate.o rotdef.o rpbe.o setff0.o
setff1.o setfft.o setff2.o seval.o sevald.o sevaldd.o sevali.o
sevalin.o sicpbe.o sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o
spline.o srolyl.o stern.o sumfac.o suml.o th1.o th2.o vpw91.o
vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o
vxcpw2.o vxi35.o vxi35a.o wc05.o workf1.o xcener.o xcpot.o
xcpot1.o xcpot3.o ykav.o ylm.o zfft3d.o W2kutils.o W2kinit.o -FR
-w -mp1 -prec-div -pad -ip -O3 -xP
-L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lguide
-lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel
-lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack
-lguide -v<br>
Version 10.1<br>
<b> /opt/intel//fce/10.1.015/bin/fortcom</b>
-mP1OPT_version=1010
-mGLOB_source_language=GLOB_SOURCE_LANGUAGE_F90
-mGLOB_tune_for_fort -mGLOB_use_fort_dope_vector
-mP2OPT_static_promotion -mP1OPT_print_version=FALSE
-mP3OPT_use_mspp_call_convention -mCG_use_gas_got_workaround=F
-mP2OPT_align_option_used=TRUE "-mGLOB_options_string=-o lapw0 -FR
-w -mp1 -prec-div -pad -ip -O3 -xP
-L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel -lguide
-lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -shared-intel
-lmkl_em64t -lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack
-lguide -v" -mGLOB_cxx_limited_range=FALSE -mP2OPT_eh_nirvana
-mGLOB_diag_file=cputim.diag
-mGLOB_as_output_backup_file_name=/tmp/ifortdzFyyeas_.s
-mGLOB_machine_model=GLOB_MACHINE_MODEL_EFI2
-mGLOB_fp_speculation=GLOB_FP_SPECULATION_FAST
-mGLOB_precision_mask=0x0000001f -mGLOB_extended_instructions=0x28
-mGLOB_advanced_optim=TRUE -mP2OPT_pad_local
-mP2OPT_subs_out_of_bound=FALSE -mGLOB_ansi_alias
-mIPOPT_ninl_user_level=2 -mIPOPT_args_in_regs=0
-mPGOPTI_value_profile_use=T -mGLOB_opt_level=3 -mIPOPT_activate
-mP2OPT_hlo_level=3 -mP2OPT_hlo -mPAROPT_par_report=1
-mCG_emit_as_seg_grouping -mIPOPT_link -mIPOPT_ipo_activate
-mIPOPT_ipo_mo_activate -mIPOPT_ipo_mo_nfiles=1
-mIPOPT_source_files_list=/tmp/ifortG56wzplst
-mIPOPT_short_data_info=/tmp/ifortfWfBj7sdata
-mIPOPT_link_script_file=/tmp/ifortmztF3Oscript
-mIPOPT_global_data "-mIPOPT_link_version=(GNU Binutils)
2.17.50.20070726-14 (SUSE Linux)"
"-mIPOPT_cmdline_link="/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crt1.o"
"/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crti.o"
"/usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtbegin.o"
"--eh-frame-hdr" "-dynamic-linker" "/lib64/ld-linux-x86-64.so.2"
"-o" "lapw0" "/opt/intel//fce/10.1.015/lib/for_main.o" "cputim.o"
"modules.o" "reallocate.o" "ainv.o" "am05_xscss.o" "b88.o"
"blyp.o" "brj.o" "charg2.o" "charg3.o" "charge.o" "chfac.o"
"chslv.o" "corgga.o" "corpbe_revtpss.o" "corpbe_tpss.o"
"cub_xc_back.o" "corlsd.o" "dfxhpbe.o" "dfxrevtpss.o" "dfxtpss.o"
"drho.o" "dylm.o" "efg.o" "energy.o" "epot1.o" "eramps.o"
"errclr.o" "errflg.o" "ev92.o" "ev92ex.o" "exch.o" "exch17.o"
"fftw_para.o" "fithi.o" "fxhpbe.o" "fx_revtpss.o" "fx_tpss.o"
"gbass.o" "gcor.o" "gea.o" "geaex.o" "getff1.o" "getfft.o"
"gpoint.o" "gpointm.o" "grans.o" "gtfnam.o" "hcth.o" "ifflim.o"
"kcis.o" "lapw0.o" "latgen.o" "multfc.o" "multsu.o" "outerr.o"
"pbea.o" "pbem.o" "pbe1.o" "pbe2.o" "pbesol.o" "poissn.o"
"potfac.o" "pwxad4.o" "pwxad5.o" "qranf.o" "readstruct.o"
"rean0.o" "rean1.o" "rean3.o" "rean4.o" "rhopw.o" "rotate.o"
"rotdef.o" "rpbe.o" "setff0.o" "setff1.o" "setfft.o" "setff2.o"
"seval.o" "sevald.o" "sevaldd.o" "sevali.o" "sevalin.o" "sicpbe.o"
"sicpbe_revtpss.o" "sicpbe_tpss.o" "sogga.o" "sphbes.o" "spline.o"
"srolyl.o" "stern.o" "sumfac.o" "suml.o" "th1.o" "th2.o" "vpw91.o"
"vresp.o" "vs98.o" "vxc15.o" "vxc16.o" "vxc17.o" "vxc24.o"
"vxc26.o" "vxclm2.o" "vxcpw2.o" "vxi35.o" "vxi35a.o" "wc05.o"
"workf1.o" "xcener.o" "xcpot.o" "xcpot1.o" "xcpot3.o" "ykav.o"
"ylm.o" "zfft3d.o" "W2kutils.o" "W2kinit.o"
"-L/opt/intel/mkl/10.0.3.020/lib/em64t" "-lguide" "-lpthread"
"-L/opt/intel/mkl/10.0.3.020/lib/em64t" "-lmkl_em64t" "-lmkl_core"
"-lmkl_sequential" "-liomp5" "-lmkl_lapack" "-lguide"
"-L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t"
"-L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t"
"-L/opt/intel//fce/10.1.015/lib"
"-L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/"
"-L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64"
"-lifport" "-lifcore" "-limf" "-lsvml" "-lm" "-lipgo" "-lintlc"
"-lc" "-lgcc_s" "-lgcc" "-lirc_s" "-ldl" "-lc"
"/usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtend.o"
"/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crtn.o""
-mIPOPT_save_il0 -mIPOPT_il_in_obj -mIPOPT_ipo_activate_warn=FALSE
-mIPOPT_obj_output_file_name=/tmp/ipo_ifortqevmli.o
"-mGLOB_linker_version=(GNU Binutils) 2.17.50.20070726-14 (SUSE
Linux)" -mP3OPT_asm_target=P3OPT_ASM_TARGET_GAS
-mGLOB_obj_output_file=/tmp/ipo_ifortqevmli.o
-mP1OPT_source_file_name=/tmp/ipo_ifortqevmli.f cputim.o modules.o
reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o
charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o
corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o
dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o
errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o
fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o
getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o
ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o
pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o
qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o
rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o
seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o
sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o
stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o
vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o
wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
zfft3d.o W2kutils.o W2kinit.o -mIPOPT_mo_unique_name=lapw0
-mIPOPT_object_files=/tmp/ifortvgIp5Ztxt
-mIPOPT_cmdline_link_new=/tmp/ifortYZdtPHtxt<br>
<b>ld</b> --eh-frame-hdr -dynamic-linker
/lib64/ld-linux-x86-64.so.2 -o lapw0
-L/opt/intel/mkl/10.0.3.020/lib/em64t
-L/opt/intel/mkl/10.0.3.020/lib/em64t
-L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t
-L/panfs/panasas/opt/intel/mkl/10.0.3.020/lib/em64t
-L/opt/intel//fce/10.1.015/lib
-L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/
-L/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64
/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crt1.o
/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crti.o
/usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtbegin.o
/opt/intel//fce/10.1.015/lib/for_main.o cputim.o modules.o
reallocate.o ainv.o am05_xscss.o b88.o blyp.o brj.o charg2.o
charg3.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o
corpbe_tpss.o cub_xc_back.o corlsd.o dfxhpbe.o dfxrevtpss.o
dfxtpss.o drho.o dylm.o efg.o energy.o epot1.o eramps.o errclr.o
errflg.o ev92.o ev92ex.o exch.o exch17.o fftw_para.o fithi.o
fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gcor.o gea.o geaex.o
getff1.o getfft.o gpoint.o gpointm.o grans.o gtfnam.o hcth.o
ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o outerr.o pbea.o
pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o pwxad4.o pwxad5.o
qranf.o readstruct.o rean0.o rean1.o rean3.o rean4.o rhopw.o
rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o setff2.o
seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o
sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o srolyl.o
stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o vxc15.o
vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o vxi35a.o
wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o ylm.o
zfft3d.o W2kutils.o W2kinit.o -lguide -lpthread -lmkl_em64t
-lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide -lifport
-lifcore -limf -lsvml -lm -lipgo -lintlc -lc -lgcc_s -lgcc -lirc_s
-ldl -lc /usr/lib64/gcc/x86_64-suse-linux/4.1.2/crtend.o
/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/crtn.o<br>
/usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/libdl.a(dlsym.o):
In function `dlsym':<br>
(.text+0x5): undefined reference to `__dlsym'<br>
rm /tmp/ifortYTJCRSlibgcc<br>
<br>
rm /tmp/ifortqK1kBAgnudirs<br>
<br>
rm /tmp/ifortvgIp5Ztxt<br>
<br>
rm /tmp/ifortYZdtPHtxt<br>
<br>
rm /tmp/ifortG56wzplst<br>
<br>
rm /tmp/ifortfWfBj7sdata<br>
<br>
rm /tmp/ifortmztF3Oscript<br>
<br>
rm /tmp/ipo_ifortqevmli.o<br>
<br>
rm /tmp/ifortcn9JNwgas<br>
<br>
rm /tmp/ifortdzFyyeas_.s<br>
<br>
rm /tmp/ifortNx4njWld_v<br>
<br>
rm /tmp/ifortEtmJ4Dldashv<br>
<br>
rm /tmp/ifortd2cHQlgnudirs<br>
<br>
rm /tmp/ifortotVAD3arg<br>
</tt>=============================================================================
<br>
So as we can see, there are 2 main commands - fortcom and ld (paths
with double slashes '//' seem to be work correctly). I tried to run
them manually in $WIENROOT/SRC_lapw0 directory. The first one
completed successfully, but the second command failed. Surprisingly,
that when I removed <b>-ldl</b> flag (which finds libdl.so/a),
lapw0 was generated without any problems. Although the exec was
built, I don't know if it's correct or no. Is libdl library
necessary for all WIEN2k executables? Or maybe linker cache isn't
correct? Any ideas?<br>
<br>
Thanks,<br>
- Maxim<br>
<br>
23.10.2010 12:35, Peter Blaha пишет:
<blockquote cite="mid:4CC28221.8070104@theochem.tuwien.ac.at"
type="cite">> To fix it I sourced mklvarsem64t.sh, so the
$INCLUDE variable became
<br>
<br>
Did you also "source" the corresponding file for the ifort
compiler ?
<br>
<br>
Am 22.10.2010 11:39, schrieb Maxim Rakitin:
<br>
<blockquote type="cite">Dear WIEN2k experts,
<br>
<br>
I tried to compile WIEN2k_10.1 on the cluster of my university
(SuSE
<br>
linux, Xeon 53XX processors), but I got an error during the
process:
<br>
<br>
usr/lib64/gcc/x86_64-suse-linux/4.1.2/../../../../lib64/libdl.a(dlsym.o):<br>
In function `dlsym':
<br>
(.text+0x5): undefined reference to `__dlsym'
<br>
<br>
Here is a part of the compilation log of lapw0 (serial version):
<br>
<br>
icc -c W2kutils.c
<br>
ifort -FR -w -mp1 -prec-div -pad -ip -DINTEL_VML -O3 -xP -c
W2kinit.F
<br>
ifort -o lapw0 cputim.o modules.o reallocate.o ainv.o
am05_xscss.o
<br>
b88.o blyp.o brj.o charg2.o charg3.o charge.o chfac.o
chslv.o
<br>
corgga.o corpbe_revtpss.o corpbe_tpss.o cub_xc_back.o
corlsd.o
<br>
dfxhpbe.o dfxrevtpss.o dfxtpss.o drho.o dylm.o efg.o
energy.o
<br>
epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o exch.o
exch17.o
<br>
fftw_para.o fithi.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o
gcor.o
<br>
gea.o geaex.o getff1.o getfft.o gpoint.o gpointm.o grans.o
gtfnam.o
<br>
hcth.o ifflim.o kcis.o lapw0.o latgen.o multfc.o multsu.o
outerr.o
<br>
pbea.o pbem.o pbe1.o pbe2.o pbesol.o poissn.o potfac.o
pwxad4.o
<br>
pwxad5.o qranf.o readstruct.o rean0.o rean1.o rean3.o
rean4.o
<br>
rhopw.o rotate.o rotdef.o rpbe.o setff0.o setff1.o setfft.o
setff2.o
<br>
seval.o sevald.o sevaldd.o sevali.o sevalin.o sicpbe.o
<br>
sicpbe_revtpss.o sicpbe_tpss.o sogga.o sphbes.o spline.o
srolyl.o
<br>
stern.o sumfac.o suml.o th1.o th2.o vpw91.o vresp.o vs98.o
vxc15.o
<br>
vxc16.o vxc17.o vxc24.o vxc26.o vxclm2.o vxcpw2.o vxi35.o
vxi35a.o
<br>
wc05.o workf1.o xcener.o xcpot.o xcpot1.o xcpot3.o ykav.o
ylm.o
<br>
zfft3d.o W2kutils.o W2kinit.o -FR -w -mp1 -prec-div -pad
-ip
<br>
-DINTEL_VML -O3 -xP -L/opt/intel/mkl/10.0.3.020/lib/em64t
-lguide
<br>
-lpthread -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_em64t
<br>
-lmkl_core -lmkl_sequential -liomp5 -lmkl_lapack -lguide
-lpthread
<br>
<br>
It seems to me that the problem is connected with new routines
W2k*,
<br>
because when I compile the package without $INCLUDE wariable, I
got the
<br>
following error:
<br>
<br>
fortcom: Error: W2kinit.F, line 28: Cannot open include file
<br>
'mkl_vml.fi'
<br>
include 'mkl_vml.fi'
<br>
---------------^
<br>
<br>
To fix it I sourced mklvarsem64t.sh, so the $INCLUDE variable
became
<br>
available. But this produced the error in the beginning of this
mail. I
<br>
tried different combinations of input parameters (FOPT, FPOPT,
etc), but
<br>
this didn't help. FYI, in the previous versions of WIEN2k I
haven't met
<br>
such kind of problems.
<br>
<br>
Could anyboby please help me to find where the problem came
from? I
<br>
really appreciate any help and advice. If you need additional
<br>
information on my compilation options or cluster details, please
let me
<br>
know.
<br>
<br>
Thanks a lot.
<br>
<br>
--
<br>
Best regards,
<br>
Maxim Rakitin
<br>
Postgraduate student
<br>
South Ural State University,
<br>
76 Lenin av., Chelyabinsk, Russia, 454080
<br>
<a class="moz-txt-link-abbreviated" href="mailto:Email:rms85@physics.susu.ac.ru">Email:rms85@physics.susu.ac.ru</a>
<br>
Web:<a class="moz-txt-link-freetext" href="http://www.susu.ac.ru">http://www.susu.ac.ru</a>
<br>
<br>
<br>
<br>
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<br>
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<br>
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<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
</blockquote>
<br>
</blockquote>
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