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The problem was connected with linker on the cluster. IT team has
fixed it.<br>
<pre class="moz-signature" cols="72">Best regards,
Maxim Rakitin
Postgraduate student
South Ural State University,
76 Lenin av., Chelyabinsk, Russia, 454080
Email: <a class="moz-txt-link-abbreviated" href="mailto:rms85@physics.susu.ac.ru">rms85@physics.susu.ac.ru</a>
Web: <a class="moz-txt-link-freetext" href="http://www.susu.ac.ru">http://www.susu.ac.ru</a></pre>
<br>
23.10.2010 15:26, Maxim Rakitin пишет:
<blockquote cite="mid:4CC2AA34.10100@physics.susu.ac.ru" type="cite">
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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>
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<br>
Web:<a moz-do-not-send="true"
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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