Dear Dr. Matteo,<div><br></div><div>I used command listed below to compile resp_mat.f90. No error in compiling. I am not sure if I did right in choosing the libs.</div><div>ifort -o r.x resp_mat.f90 -L"/data/apps/intel/11.1.072/mkl/lib/em64t" -lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_mc3 -lmkl_sequential -lmkl_core</div>
<div><br></div><div>The libs in mkl are shown below:</div><div><div>libmkl_avx.so libmkl_intel_sp2dp.so</div><div>libmkl_blacs_ilp64.a libmkl_intel_thread.a</div><div>libmkl_blacs_intelmpi_ilp64.a libmkl_intel_thread.so</div>
<div>libmkl_blacs_intelmpi_ilp64.so libmkl_lapack95_ilp64.a</div><div>libmkl_blacs_intelmpi_lp64.a libmkl_lapack95_lp64.a</div><div>libmkl_blacs_intelmpi_lp64.so libmkl_lapack.so</div><div>libmkl_blacs_lp64.a libmkl_mc3.so</div>
<div>libmkl_blacs_openmpi_ilp64.a libmkl_mc.so</div><div>libmkl_blacs_openmpi_lp64.a libmkl_p4n.so</div><div>libmkl_blacs_sgimpt_ilp64.a libmkl_pgi_thread.a</div><div>libmkl_blacs_sgimpt_lp64.a libmkl_pgi_thread.so</div>
<div>libmkl_blas95_ilp64.a libmkl_scalapack_ilp64.a</div><div>libmkl_blas95_lp64.a libmkl_scalapack_ilp64.so</div><div>libmkl_cdft_core.a libmkl_scalapack_lp64.a</div><div>libmkl_core.a libmkl_scalapack_lp64.so</div>
<div>libmkl_core.so libmkl_sequential.a</div><div>libmkl_def.so libmkl_sequential.so</div><div>libmkl_gf_ilp64.a libmkl_solver_ilp64.a</div><div>libmkl_gf_ilp64.so libmkl_solver_ilp64_sequential.a</div>
<div>libmkl_gf_lp64.a libmkl_solver_lp64.a</div><div>libmkl_gf_lp64.so libmkl_solver_lp64_sequential.a</div><div>libmkl_gnu_thread.a libmkl_vml_avx.so</div><div>libmkl_gnu_thread.so libmkl_vml_def.so</div>
<div>libmkl_intel_ilp64.a libmkl_vml_mc2.so</div><div>libmkl_intel_ilp64.so libmkl_vml_mc3.so</div><div>libmkl_intel_lp64.a libmkl_vml_mc.so</div><div>libmkl_intel_lp64.so libmkl_vml_p4n.so</div>
<div>libmkl_intel_sp2dp.a locale</div><div><br></div><div><br></div><div>Some errors in output:</div><div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div>
<div>r.x 0000000000445659 Unknown Unknown Unknown</div><div>r.x 000000000040A363 Unknown Unknown Unknown</div><div>r.x 000000000040338C Unknown Unknown Unknown</div>
<div>libc.so.6 00002B85B9495994 Unknown Unknown Unknown</div><div>r.x 0000000000403289 Unknown Unknown Unknown</div></div><div><br></div><br><div class="gmail_quote">
On Sat, Jul 28, 2012 at 10:38 AM, Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu" target="_blank">matteo@umn.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Peng,<br>
<br>
nothing looks wrong in your input. have you tried with n1, n2, n3 all<br>
equal to 1? are you sure you compiled correctly?<br>
<span class="HOEnZb"><font color="#888888"><br>
Matteo<br>
</font></span><div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Fri, Jul 27, 2012 at 11:46 PM, Peng Chen <<a href="mailto:pchen@ion.chem.utk.edu">pchen@ion.chem.utk.edu</a>> wrote:<br>
> Dear Dr. Matteo,<br>
><br>
> The primitive cell has 26 atoms with 3 different types. The pos and<br>
> <a href="http://resp_mat.in" target="_blank">resp_mat.in</a> files are shown below:<br>
><br>
> 5.6087 10.79 0.0<br>
> 5.6087 -10.79 0.0<br>
> 0.0 0.0 15.570873<br>
> 0 0 0 1<br>
> 0.5 0.5 0.5 -1<br>
> 0.12286329 0.378190177 0.749934361 1<br>
> 0.87713671 0.621809823 0.250065639 1<br>
> 0.377137388 0.121809201 0.249932658 -1<br>
> 0.622862612 0.878190799 0.750067342 -1<br>
> 0.373618754 0.623612138 0.11586798 0<br>
> 0.126381501 0.876388862 0.615868582 0<br>
> 0.626381246 0.376387862 0.88413202 0<br>
> 0.873618499 0.123611138 0.384131418 0<br>
> 0.241839036 0.756304999 0.223613779 0<br>
> 0.258160617 0.74369391 0.723611944 0<br>
> 0.758160964 0.243695001 0.776386221 0<br>
> 0.741839383 0.25630609 0.276388056 0<br>
> -0.000998332 1.000227439 0.243205274 0<br>
> 0.500997862 0.499772508 0.743208489 0<br>
> 1.000998332 -0.000227439 0.756794726 0<br>
> 0.499002138 0.500227492 0.256791511 0<br>
> 0.381099639 0.150692971 0.006796703 0<br>
> 0.118898786 0.349304325 0.506798051 0<br>
> 0.149581603 0.378555571 0.991989919 0<br>
> 0.350419534 0.121445697 0.491991443 0<br>
> 0.618900361 0.849307029 0.993205297 0<br>
> 0.881101214 0.650695675 0.493203949 0<br>
> 0.850418397 0.621444429 0.008012081 0<br>
> 0.649580466 0.878554303 0.508010557 0<br>
><br>
> <a href="http://resp_mat.in" target="_blank">resp_mat.in</a> :<br>
> &input_mat<br>
> ntyp = 3<br>
> na(1) = 6<br>
> na(2) = 4<br>
> na(3) = 16<br>
> nalfa = 5<br>
> magn=.true.<br>
> filepos = 'pos'<br>
> back = 'no'<br>
> filednda = 'file_afm'<br>
> n1 = 2<br>
> n2 = 2<br>
> n3 = 2<br>
> &end<br>
><br>
><br>
><br>
> On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>> wrote:<br>
>><br>
>> Dear Peng,<br>
>><br>
>> can you provide info about your system? maybe it is larger than the<br>
>> maximum size allowed by r.x?<br>
>><br>
>> Matteo<br>
>><br>
>> On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen <<a href="mailto:pchen@ion.chem.utk.edu">pchen@ion.chem.utk.edu</a>><br>
>> wrote:<br>
>> > Dear All,<br>
>> ><br>
>> > There are some errors when I run r.x to calculate the U. I used<br>
>> > Espresso-5.0<br>
>> > and follow the steps in LSDA+U example. I am not sure what could be<br>
>> > wrong.<br>
>> > And if you need other input/output, please let me know.<br>
>> ><br>
>> > Image PC Routine Line Source<br>
>> > r.x 0822DACC Unknown Unknown Unknown<br>
>> > r.x 0822C265 Unknown Unknown Unknown<br>
>> > r.x 082071FA Unknown Unknown Unknown<br>
>> > r.x 081DDFDA Unknown Unknown Unknown<br>
>> > r.x 081FA33B Unknown Unknown Unknown<br>
>> > r.x 081F9C5C Unknown Unknown Unknown<br>
>> > r.x 0804E38F Unknown Unknown Unknown<br>
>> > r.x 0804824A Unknown Unknown Unknown<br>
>> > r.x 0823805D Unknown Unknown Unknown<br>
>> > r.x 08048131 Unknown Unknown Unknown<br>
>> > forrtl: severe (8): internal consistency check failure, file<br>
>> > ./src/libfor/for_wseq_lis.c, line 635<br>
>> > Image PC Routine Line Source<br>
>> > r.x 0822DACC Unknown Unknown Unknown<br>
>> > r.x 0822C265 Unknown Unknown Unknown<br>
>> > r.x 082071FA Unknown Unknown Unknown<br>
>> > r.x 081DD664 Unknown Unknown Unknown<br>
>> > r.x 081F9AF7 Unknown Unknown Unknown<br>
>> > r.x 0804E38F Unknown Unknown Unknown<br>
>> > r.x 0804824A Unknown Unknown Unknown<br>
>> > r.x 0823805D Unknown Unknown Unknown<br>
>> > r.x 08048131 Unknown Unknown Unknown<br>
>> > forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> > Image PC Routine Line Source<br>
>> > r.x 0804DAED Unknown Unknown Unknown<br>
>> > r.x 0804824A Unknown Unknown Unknown<br>
>> > r.x 0823805D Unknown Unknown Unknown<br>
>> > r.x 08048131 Unknown Unknown Unknown<br>
>> > forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
>> > Image PC Routine Line Source<br>
>> > r.x 08253657 Unknown Unknown Unknown<br>
>> > r.x 081F4087 Unknown Unknown Unknown<br>
>> > r.x 081DCDB7 Unknown Unknown Unknown<br>
>> > r.x 081DF354 Unknown Unknown Unknown<br>
>> > r.x 081DD672 Unknown Unknown Unknown<br>
>> > r.x 081DF5E8 Unknown Unknown Unknown<br>
>> > Unknown FFFFE600 Unknown Unknown Unknown<br>
>> > r.x 0804824A Unknown Unknown Unknown<br>
>> > r.x 0823805D Unknown Unknown Unknown<br>
>> > r.x 08048131 Unknown Unknown Unknown<br>
>> ><br>
>> ><br>
>> > --<br>
>> > Best Regards.<br>
>> > Peng<br>
>> ><br>
>> > _______________________________________________<br>
>> > Pw_forum mailing list<br>
>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>> ><br>
>><br>
>><br>
>><br>
>> --<br>
>> Matteo Cococcioni<br>
>> Department of Chemical Engineering and Materials Science,<br>
>> University of Minnesota<br>
>> 421 Washington Av. SE<br>
>> Minneapolis, MN 55455<br>
>> Tel. <a href="tel:%2B1%20612%20624%209056" value="+16126249056">+1 612 624 9056</a> Fax <a href="tel:%2B1%20612%20626%207246" value="+16126267246">+1 612 626 7246</a><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> Best Regards.<br>
> Peng<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
<br>
<br>
<br>
--<br>
Matteo Cococcioni<br>
Department of Chemical Engineering and Materials Science,<br>
University of Minnesota<br>
421 Washington Av. SE<br>
Minneapolis, MN 55455<br>
Tel. <a href="tel:%2B1%20612%20624%209056" value="+16126249056">+1 612 624 9056</a> Fax <a href="tel:%2B1%20612%20626%207246" value="+16126267246">+1 612 626 7246</a><br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br> Best Regards.<br> Peng <br>
</div>