<div>Dear Bharat,</div><div>Two questions:<br /></div><div>1) Which compiler do you want to use? First you write GCC14.1 but your last post suggests IntelOneAPI. What compiler was OpenMPI compiled with? I am not sure how compilation with different compiler systems is supported within CP2K and DBCSR.<br /></div><div>2) What was your workflow: How did you download CP2K/DBCSR? If you upgraded CP2K from an existing distribution, have you also updated DBCSR (directly or by configuring Git to update DBCSR automatically)?</div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">bharat poudel schrieb am Freitag, 23. August 2024 um 20:30:07 UTC+2:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Sorry for the typo in earlier email.<div><br></div><div>I got this error while installing dbcsr.</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 81%] Built target dbcsr</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 84%] Built target dbcsr_c</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 85%] Built target dbcsr_perf</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 86%] Built target dbcsr_unittest_common</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 88%] Built target dbcsr_unittest1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 88%] Built target dbcsr_unittest2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 89%] Built target dbcsr_unittest3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 91%] Built target dbcsr_unittest4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 91%] Built target dbcsr_tensor_unittest</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 92%] Built target dbcsr_tas_unittest</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 92%] Built target dbcsr_test_csr_conversions</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 94%] Built target dbcsr_test</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 95%] Built target dbcsr_tensor_test</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 97%] Built target dbcsr_example_1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 97%] Built target dbcsr_example_2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 98%] Built target dbcsr_example_3</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 98%] Built target dbcsr_tensor_example_1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,180,29)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">[ 98%] </span><span style="font-variant-ligatures:no-common-ligatures"><b>Linking Fortran executable dbcsr_example_3_cpp</b></span></p></div><div>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CMakeFiles/dbcsr_example_3_cpp.dir/dbcsr_example_3.cpp.o: In function `main':</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_example_3.cpp:34: multiple definition of `main'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o:for_main.c:(.text+0x0): first defined here</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o: In function `main':</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">for_main.c:(.text+0x2e): undefined reference to `MAIN__'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[2]: *** [examples/CMakeFiles/dbcsr_example_3_cpp.dir/build.make:109: examples/dbcsr_example_3_cpp] Error 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[1]: *** [CMakeFiles/Makefile2:1638: examples/CMakeFiles/dbcsr_example_3_cpp.dir/all] Error 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make: *** [Makefile:146: all] Error 2</span></p>
<br><br></div><div></div><div>Is it something relaetd to Fortran??</div><div><br></div><div>Bharat</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 23, 2024 at 12:21:28 PM UTC-6 bharat poudel wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">HI Johan,<div><br></div><div>The openmpi versions <span style="color:rgb(0,0,0);font-family:Menlo;font-size:17px">openmpi-5.0.5</span></div><div><font color="#000000" face="Menlo"><span style="font-size:17px">The cp2k version is the latest one 2024.</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size:17px"><br></span></font></div><div><font color="#000000" face="Menlo"><span style="font-size:17px">Even while installing discrete I got this error</span></font></div><div><font color="#000000" face="Menlo"><span style="font-size:17px"><br></span></font></div><div><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_tensor_example_1.F(698): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> write (io_unit, "(a,t73,es8.2)") "performance: total number of flops:", real(nflop_sum*numnodes)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-----------------------------------^</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_tensor_example_1.F(834): remark #8291: Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor is 'W>=D+7'.</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"> write (io_unit, "(a,t73,es8.2)") "performance (batched): total number of flops:", real(nflop_sum*numnodes)</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">-----------------------------------^</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,180,29)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">[ 98%] </span><span style="font-variant-ligatures:no-common-ligatures"><b>Linking Fortran executable dbcsr_tensor_example_1</b></span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">[ 98%] Built target dbcsr_tensor_example_1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,180,29)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">[ 98%] </span><span style="font-variant-ligatures:no-common-ligatures">Building CXX object examples/CMakeFiles/dbcsr_example_3_cpp.dir/dbcsr_example_3.cpp.o</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(47,180,29)"><span style="font-variant-ligatures:no-common-ligatures;color:rgb(0,0,0)">[ 98%] </span><span style="font-variant-ligatures:no-common-ligatures"><b>Linking Fortran executable dbcsr_example_3_cpp</b></span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">CMakeFiles/dbcsr_example_3_cpp.dir/dbcsr_example_3.cpp.o: In function `main':</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/dbcsr/examples/dbcsr_example_3.cpp:34: multiple definition of `main'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o:for_main.c:(.text+0x0): first defined here</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/projects/global/toss4/compilers/intel/intel_2021/oneapi/compiler/2021.3.0/linux/bin/intel64/../../compiler/lib/intel64_lin/for_main.o: In function `main':</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">for_main.c:(.text+0x2e): undefined reference to `MAIN__'</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[2]: *** [examples/CMakeFiles/dbcsr_example_3_cpp.dir/build.make:109: examples/dbcsr_example_3_cpp] Error 1</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[1]: *** [CMakeFiles/Makefile2:1638: examples/CMakeFiles/dbcsr_example_3_cpp.dir/all] Error 2</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make: *** [Makefile:146: all] Error 2</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">I do not know how to sort this out. </span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Please let me know what more information you want to know about the cp2k installation.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Thank You</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Bharat</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, August 23, 2024 at 2:14:13 AM UTC-6 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi Bharart,</div><div><br></div><div>This is an error related to the <span style="font-variant-ligatures:no-common-ligatures"><b>dbcsr </b></span>module.</div><div><br></div><div>Some additional information about your installation would be useful:</div><div><br></div><div>- Which version of CP2K are you trying to install?</div><div>-What is the version of OpenMPI?</div><div><br></div><div>You can also try to installing DBCSR(<a href="https://github.com/cp2k/dbcsr" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://github.com/cp2k/dbcsr&source=gmail&ust=1724587154758000&usg=AOvVaw1x3k6PEy5mpBpypZhdlfFR">https://github.com/cp2k/dbcsr</a>) separately and provide the path via --with-dbcsr=/path/ <br></div><div><br></div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 22, 2024 at 9:53:26 PM UTC+2 bharat poudel wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>Here is more info:<div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/usr/bin/env python3 /qscratch/bpoudel/apps/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/dbcsr_machine.F dbcsr_machine.F90</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/usr/bin/env python3 /qscratch/bpoudel/apps/cp2k/exts/dbcsr/tools/build_utils/fypp/bin/fypp -n --line-marker-format=gfortran5 /qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/dbcsr_machine.F dbcsr_machine.F90</span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O1 -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openblas-0.3.28/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libgrpp-main-20231225/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/scotch-6.0.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/superlu_dist-6.1.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/pexsi-1.2.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/gsl-2.7/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libdeepmd_c-2.2.7/include' -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/hdf5-1.14.2/include -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/spglib-2.3.1/include -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpFFT-1.1.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpLA-1.6.1/include/spla' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.1.0' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.1.0' -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fsanitize=leak -fcheck=all,no-array-temps -ffpe-trap=invalid,zero,overflow -finit-derived -finit-real=snan -finit-integer=-42 -Werror=realloc-lhs -finline-matmul-limit=0 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__MPI_F08 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__LIBPEXSI -D__GSL -D__PLUMED2 -D__DEEPMD -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__LIBTORCH -D__SPFFT -D__SPLA -D__DFTD4 -D__HAS_IEEE_EXCEPTIONS -D__CHECK_DIAG -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_machine.F\"" -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/' -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src' dbcsr_machine.F90 </span></p>
<p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/bin/mpifort -c -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openmpi-5.0.5/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/openblas-0.3.28/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/fftw-3.3.10/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxc-6.2.2/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libgrpp-main-20231225/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libxsmm-1.17/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/COSMA-2.6.6/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/scotch-6.0.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/superlu_dist-6.1.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/pexsi-1.2.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/gsl-2.7/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libdeepmd_c-2.2.7/include' -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/hdf5-1.14.2/include -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/libvdwxc-0.4.0/include -I/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/spglib-2.3.1/include -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpFFT-1.1.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/SpLA-1.6.1/include/spla' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/dftd4/GNU-14.1.0' -I'/qscratch/bpoudel/apps/cp2k/tools/toolchain/install/dftd4-3.6.0/include/mctc-lib/GNU-14.1.0' -fbacktrace -ffree-form -fimplicit-none -std=f2008 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -D__LIBXSMM -D__parallel -D__MPI_F08 -D__FFTW3 -D__LIBINT -D__LIBXC -D__LIBGRPP -D__parallel -D__COSMA -D__LIBPEXSI -D__GSL -D__PLUMED2 -D__DEEPMD -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__LIBTORCH -D__SPFFT -D__SPLA -D__DFTD4 -fallow-argument-mismatch -D__SHORT_FILE__="\"dbcsr_machine.F\"" -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src/base/' -I'/qscratch/bpoudel/apps/cp2k/exts/dbcsr/src' dbcsr_machine.F90 </span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)">my gcc version is 14.1.0</p></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, August 22, 2024 at 1:44:42 PM UTC-6 bharat poudel wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi There<div><br></div><div>I encountered this error while installing CP2K.</div><div><br></div><div><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><b>f951:</b> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(180,36,25)"><b>Fatal Error:</b></span><span style="font-variant-ligatures:no-common-ligatures"> Reading module ‘<b>dbcsr_kinds.mod</b>’ at line 1 column 2: Unexpected EOF</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">compilation terminated.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[4]: *** [/qscratch/bpoudel/apps/cp2k/exts/build_dbcsr//Makefile:266: dbcsr_machine.o] Error 1</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[3]: *** [/qscratch/bpoudel/apps/cp2k/exts/build_dbcsr/Makefile:187: libdbcsr] Error 2</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[2]: *** [/qscratch/bpoudel/apps/cp2k/exts/Makefile.inc:38: dbcsr] Error 2</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">make[2]: *** Waiting for unfinished jobs....</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><b>f951:</b> </span><span style="font-variant-ligatures:no-common-ligatures;color:rgb(180,36,25)"><b>Fatal Error:</b></span><span style="font-variant-ligatures:no-common-ligatures"> Reading module ‘<b>dbcsr_kinds.mod</b>’ at line 1 column 2: Unexpected EOF</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">compilation terminated.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">It looks like this one is related to fortran. I am installing it on the cluster with openmpi and plumed.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Really looking forward for the help.</span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:17px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">Bharat</span></p></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div>
<p></p>
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