<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Please, ignore my last report! I should report that the problem, reported below, was not due to the </span>l_cprof_p_11.1.073_intel64. It was due to my used mpich version. Indeed, Although I had installed mpich-1.2.7p1, my used mpich was another mpich and not mpich-1.2.7p1. I reinstalled the fftw3 enabling mpich-1.2.7p1, and reinstalled the code successfully with l_cprof_p_11.1.073_intel64, mpif90 of mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3 on an AMD system as well. </div><div><span class="Apple-style-span" style="font-family: Arial; font-size: 13px; "><b><span style="font-weight:bold;"><br></span></b></span></div><div><span class="Apple-style-span" style="font-family: Arial; font-size: 13px; "><b><span style="font-weight:bold;">From:</span></b> Saeid Jalali
<s_jalali_a@yahoo.com></span><br></div><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div style="font-size: 12pt; font-family: 'times new roman', 'new york', times, serif; "><div dir="ltr"><font size="2" face="Arial"> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, July 26, 2012 5:53 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1<br> </font> </div> <br>
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<div style=""><span style="">In addition to composerxe-2011.2.137, I tried to compile the latest version of the code using l_cprof_p_11.1.073_intel64. The code is successfully comiled using l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-2.1.5 and -DFFTW2. But, there are several errors when I use l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. This is in the case that there is not such a problem when I use composerxe-2011.2.137, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3.<br></span></div>
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<div style=""><span style="">>Hi Peter,</span></div>
<div style=""><span style="">>Thank you for your comments.</span></div>
<div style=""><span style="">>Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled successfully the WINE2k_12.1 using the ->DFFTW3 too by giving the right path:</span></div>
<div style=""><span style="">>RP RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 ->L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS)</span></div>
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<b><span style="FONT-WEIGHT:bold;">From:</span></b> Peter Blaha <pblaha@theochem.tuwien.ac.at><br><b><span style="FONT-WEIGHT:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br><b><span style="FONT-WEIGHT:bold;">Sent:</span></b> Thursday, July 26, 2012 12:26 PM<br><b><span style="FONT-WEIGHT:bold;">Subject:</span></b> Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1<br></font></div><br>Or by putting the correct path and library-names into the R_LIBS field:<br><br> -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw<br><br>---> -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3<br><br>PS: For best performance on Intel-systems in sequential mode, see the comment in<br>the UG Chapter 11.1.1 about the mkl interface to fftw2xf (or fftw3xf)<br><br>Am 25.07.2012 17:42, schrieb Saeid Jalali:<br>> Hi Laurence,<br>> Thank you for your
prompt reply.<br>> The problem is fixed by changing the -DFFTW3 to -DFFTW2!<br>> How did you find that?<br></div></div></div></div></div></span>
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<b><span style="FONT-WEIGHT:bold;">From:</span></b> Laurence Marks <L-marks@northwestern.edu><br><b><span style="FONT-WEIGHT:bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br><b><span style="FONT-WEIGHT:bold;">Sent:</span></b> Wednesday, July 25, 2012 8:14 PM<br><b><span style="FONT-WEIGHT:bold;">Subject:</span></b> Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1<br></font></div><br>It is in the userguide/release notes<br><br>On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali <<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a>>
wrote:<br>> Hi Laurence,<br>> Thank you for your prompt reply.<br>> The problem is fixed by changing the -DFFTW3 to -DFFTW2!<br>> How did you find that?<br>><br>> Sincerely yours,<br>> S. Jalali<br>> /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>> Saeid Jalali Asadabadi,<br>> Department of Physics, Faculty of Science,<br>> University of Isfahan (UI), Hezar Gerib Avenue,<br>> 81744 Isfahan, Iran.<br>> Phones:<br>> Dep. of Phys. :+98-0311-793 2435<br>> Office :+98-0311-793 4776<br>> Fax No. :+98-0311-793 4800<br>> E-mail :<a rel="nofollow" ymailto="mailto:sjalali@phys.ui.ac.ir" target="_blank" href="mailto:sjalali@phys.ui.ac.ir">sjalali@phys.ui.ac.ir</a><br>> :<a
rel="nofollow" ymailto="mailto:sjalali@sci.ui.ac.ir" target="_blank" href="mailto:sjalali@sci.ui.ac.ir">sjalali@sci.ui.ac.ir</a><br>> :<a rel="nofollow" ymailto="mailto:sjalali@mailaps.org" target="_blank" href="mailto:sjalali@mailaps.org">sjalali@mailaps.org</a><br>> :<a rel="nofollow" ymailto="mailto:saeid.jalali.asadabadi@gmail.com" target="_blank" href="mailto:saeid.jalali.asadabadi@gmail.com">saeid.jalali.asadabadi@gmail.com</a><br>> :<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank" href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a><br>> Homepage :http://sci.ui.ac.ir/~sjalali<br>> www
:http://www.ui.ac.ir<br>>
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>><br>> ________________________________<br>> From: Laurence Marks <<a rel="nofollow" ymailto="mailto:L-marks@northwestern.edu" target="_blank" href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>> To: A Mailing list for WIEN2k users <<a rel="nofollow" ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>><br>> Sent: Wednesday, July 25, 2012 7:52 PM<br>> Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1<br>><br>> Did you use -DFFTW2 in the parallel compile options? The first time<br>> around I forgot, but when I added this there were no problems.<br>><br>> On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali <<a rel="nofollow" ymailto="mailto:s_jalali_a@yahoo.com" target="_blank"
href="mailto:s_jalali_a@yahoo.com">s_jalali_a@yahoo.com</a>> wrote:<br>>> Hi Peter,<br>>> I compiled the new version of the code,
WIEN2k_12.1, using mpich-1.2.7p1,<br>>> fftw-2.1.5, intel composerxe-2011.2.137.<br>>> I got the following error, as can be seen at the end of the<br>>> SRC_lapw0/compile.msg file which is attached to this email, ONLY in the<br>>> lapw0:<br>>> fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':<br>>> fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init'<br>>> fft_modules.F:(.text+0xfe): undefined reference to<br>>> `fftw_mpi_local_size_3d_f03'<br>>> fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex'<br>>> fft_modules.o: In function `fftw_parallel_mp_c3fft_':<br>>> fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft'<br>>> fft_modules.F:(.text+0x198b): undefined reference to<br>>> `fftw_mpi_execute_dft'<br>>> fft_modules.F:(.text+0x3639): undefined reference to<br>>>
`fftw_mpi_plan_dft_3d_f03'<br>>> fft_modules.F:(.text+0x42e9): undefined reference to<br>>> `fftw_mpi_plan_dft_3d_f03'<br>>> make[1]: *** [lapw0_mpi] Error 1<br>>> make[1]: Leaving directory `/usr/local/codes/wien2k/v12.1/SRC_lapw0'<br>>> make: *** [para] Error 2<br>>><br>>> The SRC_x/compile.msg files are free of any errors apart from x=lapw0.<br>>> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1<br>>> is<br>>> compiled and the whole of the code works smoothly.<br>>> Is something changed in the lapw0 of the new version so that we must<br>>> consider additional tasks for compiling the mpi version of the code?<br></div></div></div></div></div><br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a
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