<div dir="ltr">Hello,<div><br></div><div>I have been trying to work with our cluster support people here to install CP2K with intel compilers and I have been having difficulty getting an executable that passes the regtest.</div><div><br></div><div>Here are the regtest results I am getting:</div><div><br></div><div><span style="color: rgb(0, 0, 0); font-family: Menlo; font-size: 17px; font-variant-ligatures: no-common-ligatures;">-----</span><br></div><div><br></div><div>
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<p class="p1"><span class="s1">Summary of the regression tester run from 2018-03-21_17-21-50 using Linux-x86-64-intel-ku popt</span></p>
<p class="p1"><span class="s1">Number of FAILED<span class="Apple-converted-space"> </span>tests 165</span></p>
<p class="p1"><span class="s1">Number of WRONG <span class="Apple-converted-space"> </span>tests 1003</span></p>
<p class="p1"><span class="s1">Number of CORRECT tests 1524</span></p>
<p class="p1"><span class="s1">Number of NEW <span class="Apple-converted-space"> </span>tests 10</span></p>
<p class="p1"><span class="s1">Total number of <span class="Apple-converted-space"> </span>tests 2702</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;">-----</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;">We have compiled CP2K/5.1 using the following arch makefile (created by our cluster support)</span></font></p><p class="p1"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></font></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;">-----</span><font size="2"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></font></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1"><span class="s1">INTEL_INC = $(MKL_ROOT)/include/fftw</span></p><p class="p1"><span class="s1">INTEL_LIB = $(MKL_ROOT)/lib/intel64</span></p><p class="p1"><span class="s1">CC = mpiicc</span></p><p class="p1"><span class="s1">FC = mpiifort</span></p><p class="p1"><span class="s1">LD = mpiifort</span></p><p class="p1"><span class="s1">AR = xiar -r</span></p><p class="p1"><span class="s1">DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__FFTMKL -D__parallel -D__BLACS -D__SCALAPACK</span></p><p class="p1"><span class="s1">CPPFLAGS = -C -traditional $(DFLAGS) -I$(INTEL_INC)</span></p><p class="p1"><span class="s1">FCFLAGS = $(DFLAGS) -I$(INTEL_INC) -O2 -xHost -heap-arrays 64 -fpp -free -unroll -pc 64 -convert big_endian -nofor_main</span></p><p class="p1"><span class="s1">LDFLAGS = $(FCFLAGS)</span></p><p class="p1"><span class="s1">LIBS = -L$(INTEL_LIB) -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64</span></p><p class="p1">
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</p><p class="p1"><span class="s1">OBJECTS_ARCHITECTURE = machine_intel.o</span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1">-----<br></span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2">That being said - we aren't having much success. During compilation we are getting remark 8291 which states</font> <font size="2" face="arial, sans-serif">"</font></span><font size="2" face="arial, sans-serif">Recommended relationship between field width 'W' and the number of fractional digits 'D' in this edit descriptor </font><span style="font-family: arial, sans-serif; font-size: small;">is 'W>=D+7'." Could this be causing the problem? I am attaching the error summary output by the regtest in case that would help.</span></p><p class="p1"><span style="font-family: arial, sans-serif; font-size: small;"><br></span></p><p class="p1"><span style="font-family: arial, sans-serif; font-size: small;">I would appreciate any suggestions you may have - it is very likely that we are missing something stupid that is causing the compilation trouble.</span></p><p class="p1"><span style="font-family: arial, sans-serif; font-size: small;"><br></span></p><p class="p1"><span style="font-family: arial, sans-serif; font-size: small;">Thanks so much,</span></p><p class="p1"><span style="font-family: arial, sans-serif; font-size: small;">Zeke Piskulich</span></p></div></div>