<div dir="ltr"><p class="MsoNormal">Hi,</p>
<p class="MsoNormal"><span lang="EN-US">I recently compiled <span id="f1ee197b-ba3f-4485-ac63-841a4b8e6a52" ginger_software_uiphraseguid="4edd8dfd-c014-46e3-98d0-8ee9c22f12f9" class="GINGER_SOFTWARE_mark">popt</span> version of CP2K
2.5.1 with <span id="142f5758-a6b5-4689-b6a3-54e7a595cd76" ginger_software_uiphraseguid="4edd8dfd-c014-46e3-98d0-8ee9c22f12f9" class="GINGER_SOFTWARE_mark">gfortran</span> 4.8.2 and open MPI 1.8 on TSUBAME 2.5 (arch file attached) <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">After compilation, I run <span id="6ddbffc9-747e-42d6-8822-3ee7e9bd4703" ginger_software_uiphraseguid="3e04aad3-82db-4553-96e6-2727ceef64e7" class="GINGER_SOFTWARE_mark">regtest</span> with reference
to CP2k 2.5 branch uploaded to <span id="85453a74-bd3e-4117-a31e-cd4385460c45" ginger_software_uiphraseguid="3e04aad3-82db-4553-96e6-2727ceef64e7" class="GINGER_SOFTWARE_mark">sourceforge</span>, but I got 98 wrong results out of
2469 tests.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Most of the wrong results seemed to come
from math library difference. However, TMC tests, which account for 23 out of
98 wrong results, showed totally different value like -999. Besides, Most of the test related to TMC (23 out of 27) ended with wrong results.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I don’t plan to use Monte Carlo, but I want
to know whether these wrong results are related to my compiling procedure. Does
anyone help me?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank you!<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"># Arch file for
parallel with <span id="8f0d4c04-47fa-4c46-aacc-bd500e853a18" ginger_software_uiphraseguid="cba630ab-0101-4e8a-9e23-66c9142b1ce8" class="GINGER_SOFTWARE_mark">gfortran</span> and MKL, on TSUBAME 2.5<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">MKL_LIB =
/usr/apps/<span id="5e871a0e-e96b-4324-8a36-64806dcf76a2" ginger_software_uiphraseguid="7bdf3927-fce4-4260-931c-dedcc4432ddb" class="GINGER_SOFTWARE_mark">isv</span>/<span id="b1e5eb71-6f62-48df-be59-fca64e2706e3" ginger_software_uiphraseguid="7bdf3927-fce4-4260-931c-dedcc4432ddb" class="GINGER_SOFTWARE_mark">intel</span>/xe2013<span id="352ba403-164c-48f4-8abe-f9e9c383540f" ginger_software_uiphraseguid="7bdf3927-fce4-4260-931c-dedcc4432ddb" class="GINGER_SOFTWARE_mark">.</span>1.046/composer_xe_2013_sp1<span id="550ceaa7-70db-496d-8bd3-7e6e7fff8465" ginger_software_uiphraseguid="7bdf3927-fce4-4260-931c-dedcc4432ddb" class="GINGER_SOFTWARE_mark">.</span>2.144/mkl/lib/intel64<o:p></o:p></p>
<p class="MsoNormal">MKL_INC =
/usr/apps/<span id="6888054d-28df-477a-a233-677198331bad" ginger_software_uiphraseguid="89b9b217-1930-4094-8484-9f5012a9cc4f" class="GINGER_SOFTWARE_mark">isv</span>/<span id="68f38635-f671-4ce1-af1b-cc6c3670ea43" ginger_software_uiphraseguid="89b9b217-1930-4094-8484-9f5012a9cc4f" class="GINGER_SOFTWARE_mark">intel</span>/xe2013<span id="2968c8c4-75b1-4bca-9ef6-477bd434d504" ginger_software_uiphraseguid="89b9b217-1930-4094-8484-9f5012a9cc4f" class="GINGER_SOFTWARE_mark">.</span>1.046/composer_xe_2013_sp1<span id="d24924a7-cfb6-4655-a8d7-b4e9b35f6b80" ginger_software_uiphraseguid="89b9b217-1930-4094-8484-9f5012a9cc4f" class="GINGER_SOFTWARE_mark">.</span>2.144/<span id="59250405-4b70-4bea-93e5-ba6f6be7fef2" ginger_software_uiphraseguid="89b9b217-1930-4094-8484-9f5012a9cc4f" class="GINGER_SOFTWARE_mark">mkl</span>/include<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">LI_LIB = /home/apps/<span id="7876cae1-bbfc-43e8-a01b-0f6b4f470cf4" ginger_software_uiphraseguid="84af45ba-df0c-4002-8edf-799dfb821ec7" class="GINGER_SOFTWARE_mark">libint</span>-1.1.4/lib<o:p></o:p></p>
<p class="MsoNormal">LI_INC = /home/apps/<span id="cb732e24-44cf-4bf2-8a06-7534d5718c5e" ginger_software_uiphraseguid="dfaa5d3f-f324-45c4-a5fe-10935dad2d3e" class="GINGER_SOFTWARE_mark">libint</span>-1.1.4/include<o:p></o:p></p>
<p class="MsoNormal">XC_LIB = /home/apps/<span id="1eaebca6-8b73-4c51-a9b5-78ed7202400b" ginger_software_uiphraseguid="7299cf98-ccd5-4d25-aa0b-29b66d849dd2" class="GINGER_SOFTWARE_mark">libxc</span>-2.0.1/lib<o:p></o:p></p>
<p class="MsoNormal">XC_INC = /home/apps/<span id="b186f362-15de-40f8-ab3e-4dc6394315c1" ginger_software_uiphraseguid="45b414eb-987c-4477-ac36-a754d1497782" class="GINGER_SOFTWARE_mark">libxc</span>-2.0.1/include<o:p></o:p></p>
<p class="MsoNormal">FFTW_LIB = /home/apps/<span id="76a3981b-7e01-4195-b470-880d70348fc6" ginger_software_uiphraseguid="0fcd9826-b58e-435e-a192-4e82cbec5bb7" class="GINGER_SOFTWARE_mark">fftw</span>-3.3.4-gnu/lib<o:p></o:p></p>
<p class="MsoNormal">FFTW_INC = /home/apps/<span id="55007482-ff3a-4e16-9ece-858e9dc4d4fc" ginger_software_uiphraseguid="f07bcfcd-7316-4ef3-a802-beb8476e5e55" class="GINGER_SOFTWARE_mark">fftw</span>-3.3.4-gnu/include<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">CC = <span id="962373de-676d-49c9-bfd4-ec2dfbc74922" ginger_software_uiphraseguid="26a70b7f-e8ec-4be4-b83e-1e44444a4e89" class="GINGER_SOFTWARE_mark">gcc</span><o:p></o:p></p>
<p class="MsoNormal">CPP =<o:p></o:p></p>
<p class="MsoNormal">FC = mpif90<o:p></o:p></p>
<p class="MsoNormal">LD = mpif90<o:p></o:p></p>
<p class="MsoNormal">AR = <span id="69db21ed-93b6-48f8-ad3d-7ead6af677cd" ginger_software_uiphraseguid="8142480c-41a4-483f-9d98-15eb67ca9149" class="GINGER_SOFTWARE_mark">ar</span> -r<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 -D__MKL -D__LIBINT
-D__LIBXC2 \<o:p></o:p></p>
<p class="MsoNormal"> -D__parallel -D__BLACS
-D__SCALAPACK<o:p></o:p></p>
<p class="MsoNormal">CPPFLAGS = -C -traditional $(DFLAGS) -I$(MKL_INC)
-I${FFTW_INC} -I${LI_INC} -I${XC_INC}<o:p></o:p></p>
<p class="MsoNormal">FCFLAGS = $<span id="1f0005dd-bde9-49b4-aef6-1c2573b9693a" ginger_software_uiphraseguid="56e57779-18a3-49ea-af21-6852f1409e46" class="GINGER_SOFTWARE_mark">(</span>DFLAGS) -O2 -ffast-math -ffree-form
-ffree-line-length-none \<o:p></o:p></p>
<p class="MsoNormal"> -<span id="48c1d75c-a149-473d-818a-720bb535080f" ginger_software_uiphraseguid="75190a4f-1523-4c95-a6ae-72bd77f6b8b5" class="GINGER_SOFTWARE_mark">ftree</span>-vectorize -funroll-loops
-mtune=native \<o:p></o:p></p>
<p class="MsoNormal"> -I${MKL_INC} -I${FFTW_INC}
-I${LI_INC} -I${XC_INC}<o:p></o:p></p>
<p class="MsoNormal">LDFLAGS = $<span id="218e9829-a1e6-4234-848b-91362bd15541" ginger_software_uiphraseguid="41ab1413-cb1f-4ac8-8548-40ff27fec866" class="GINGER_SOFTWARE_mark">(</span>FCFLAGS) -static-libgfortran<o:p></o:p></p>
<p class="MsoNormal">LIBS = $<span id="504fe8f0-3939-49bb-862b-59188e25e713" ginger_software_uiphraseguid="20f54717-f028-41c7-802d-d0988e0984bd" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="1e77c63d-db91-471a-92b1-0dd005d5ca21" ginger_software_uiphraseguid="20f54717-f028-41c7-802d-d0988e0984bd" class="GINGER_SOFTWARE_mark">}</span>/libmkl_blas95_lp64<span id="bc9483e4-1b9b-49bb-9909-34d9864362d5" ginger_software_uiphraseguid="20f54717-f028-41c7-802d-d0988e0984bd" class="GINGER_SOFTWARE_mark">.</span>a \</p><p class="MsoNormal"><o:p></o:p></p>
<p class="MsoNormal"> $<span id="26ab89b2-b3b5-4507-885c-67d17477d219" ginger_software_uiphraseguid="590fae8c-0cf1-4d6c-b758-19ffa4d940c6" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="a1ed6c1b-a4fd-4e32-b259-0c42363eff67" ginger_software_uiphraseguid="590fae8c-0cf1-4d6c-b758-19ffa4d940c6" class="GINGER_SOFTWARE_mark">}</span>/libmkl_lapack95_lp64<span id="0be0897f-bacc-4603-9e2b-8f2845b0b2c8" ginger_software_uiphraseguid="590fae8c-0cf1-4d6c-b758-19ffa4d940c6" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="97200ef7-dbf4-435c-889d-76ad641487d9" ginger_software_uiphraseguid="e83fe63a-a5f3-4856-b999-b91500cdf830" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="46b29939-1879-4ea7-b4a4-c6063e7c528a" ginger_software_uiphraseguid="e83fe63a-a5f3-4856-b999-b91500cdf830" class="GINGER_SOFTWARE_mark">}</span>/libmkl_scalapack_lp64<span id="7dfd8a61-a70f-491f-adb2-beb39c4f2587" ginger_software_uiphraseguid="e83fe63a-a5f3-4856-b999-b91500cdf830" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> -Wl<span id="819958f9-a799-41dd-ae53-0707e65f7d51" ginger_software_uiphraseguid="a3a8dfe8-c69d-4f1c-be1b-c4bdf9c66e17" class="GINGER_SOFTWARE_mark">,</span>--start-group \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="b15cefd9-7995-497a-8f39-0f09d3b3ac4b" ginger_software_uiphraseguid="bb7b127b-b9d2-4d90-a9f5-3886dd7eb8b5" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="11d89e08-b65a-41f7-bd84-093450e63dd4" ginger_software_uiphraseguid="bb7b127b-b9d2-4d90-a9f5-3886dd7eb8b5" class="GINGER_SOFTWARE_mark">}</span>/libmkl_intel_lp64<span id="7ee3675a-1e00-47ca-ac8a-4b56eefabf94" ginger_software_uiphraseguid="bb7b127b-b9d2-4d90-a9f5-3886dd7eb8b5" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="267ee0ba-c38b-4a77-8420-beaecda51838" ginger_software_uiphraseguid="a9fd7726-39b3-4b5c-9d4d-abb2b7610703" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="644945ad-5a47-4072-8ec3-bde25112ed7c" ginger_software_uiphraseguid="a9fd7726-39b3-4b5c-9d4d-abb2b7610703" class="GINGER_SOFTWARE_mark">}</span>/libmkl_core<span id="eceb0572-2515-4268-96f7-eebaaccf6056" ginger_software_uiphraseguid="a9fd7726-39b3-4b5c-9d4d-abb2b7610703" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="0f1cfa4c-821e-4a39-ae87-79ddaf666604" ginger_software_uiphraseguid="e2f50f3a-606d-40a9-9c16-84bd7f12efa3" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="2b2680d7-19f4-492d-af3c-8b4fe5d04fc7" ginger_software_uiphraseguid="e2f50f3a-606d-40a9-9c16-84bd7f12efa3" class="GINGER_SOFTWARE_mark">}</span>/libmkl_sequential<span id="3706cdfd-0c31-4386-bff1-fcedf8ef5190" ginger_software_uiphraseguid="e2f50f3a-606d-40a9-9c16-84bd7f12efa3" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> -Wl<span id="74131591-b6c5-4f78-9b87-dc5370683284" ginger_software_uiphraseguid="ecf06a36-5d2e-44bd-8c04-a23d00a5af34" class="GINGER_SOFTWARE_mark">,</span>--end-group \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="2d9befc5-733b-4111-acdd-dfa4c17682ff" ginger_software_uiphraseguid="3ee77852-b8b2-4629-8a15-e2b0bdac87bd" class="GINGER_SOFTWARE_mark">{</span>MKL_LIB<span id="0eb15dbc-7663-45b1-88cf-75d7d7a12159" ginger_software_uiphraseguid="3ee77852-b8b2-4629-8a15-e2b0bdac87bd" class="GINGER_SOFTWARE_mark">}</span>/libmkl_blacs_openmpi_lp64<span id="18746833-9bd2-453b-826b-529a8111f8d9" ginger_software_uiphraseguid="3ee77852-b8b2-4629-8a15-e2b0bdac87bd" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> -<span id="7516ac42-ad57-4f27-8b7b-7e19bd0ac824" ginger_software_uiphraseguid="f895b6e1-d982-4b65-abe9-16d68eff6c13" class="GINGER_SOFTWARE_mark">lpthread</span> -lm \<o:p></o:p></p>
<p class="MsoNormal"> -L$<span id="c0e2e24e-04cf-4819-aa35-4529ba1deac3" ginger_software_uiphraseguid="6f24de2e-169b-4ab6-907c-a220e47741a2" class="GINGER_SOFTWARE_mark">{</span>FFTW_LIB} \<o:p></o:p></p>
<p class="MsoNormal"> -L$<span id="3ea36cad-de51-4c06-9ba8-c18083c1c2df" ginger_software_uiphraseguid="e993d1e6-23a9-4a73-b113-16a728db292f" class="GINGER_SOFTWARE_mark">{</span>XC_LIB} -<span id="f56c2cdd-8b57-433a-914a-8dfaa87cae8f" ginger_software_uiphraseguid="e993d1e6-23a9-4a73-b113-16a728db292f" class="GINGER_SOFTWARE_mark">lxc</span> \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="53b87889-d975-4f81-8e5c-38023baf8650" ginger_software_uiphraseguid="176ca8bb-c6ae-48da-85ca-345bc169966b" class="GINGER_SOFTWARE_mark">{</span>LI_LIB<span id="8254d39d-3d0a-4129-9b9e-75356dda0699" ginger_software_uiphraseguid="176ca8bb-c6ae-48da-85ca-345bc169966b" class="GINGER_SOFTWARE_mark">}</span>/<span id="93ce2416-633c-46df-a6bf-2979ef08e8cc" ginger_software_uiphraseguid="176ca8bb-c6ae-48da-85ca-345bc169966b" class="GINGER_SOFTWARE_mark">libderiv</span><span id="1e93b32b-6478-45ae-83f2-fc86230822fa" ginger_software_uiphraseguid="176ca8bb-c6ae-48da-85ca-345bc169966b" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> $<span id="fff5cb69-ebd4-4638-a4b1-85d0d6d93f29" ginger_software_uiphraseguid="60a22e10-5f3b-48f8-85e4-2267533d6a15" class="GINGER_SOFTWARE_mark">{</span>LI_LIB<span id="5f52e723-8a69-4aed-a88a-5a1e8051dbe1" ginger_software_uiphraseguid="60a22e10-5f3b-48f8-85e4-2267533d6a15" class="GINGER_SOFTWARE_mark">}</span>/<span id="ddee5ba3-aafa-455b-9ac0-793f9e425666" ginger_software_uiphraseguid="60a22e10-5f3b-48f8-85e4-2267533d6a15" class="GINGER_SOFTWARE_mark">libint</span><span id="e2e7b2f0-b619-42b7-bfe5-10b6f154d41a" ginger_software_uiphraseguid="60a22e10-5f3b-48f8-85e4-2267533d6a15" class="GINGER_SOFTWARE_mark">.</span>a \<o:p></o:p></p>
<p class="MsoNormal"> -lstdc++ -<span id="c17ee102-6cee-4883-bbf7-4afa14ee789b" ginger_software_uiphraseguid="1a06d38d-b272-4478-b69b-ad0472b784fd" class="GINGER_SOFTWARE_mark">ldl</span><o:p></o:p></p></div>