<div dir="ltr">Hello,<div><br></div><div>I am attempting to run the H2O-64 benchmark on a cluster where each node of the cluster is a multi-core processor.</div><div>When I run 32 MPI ranks (1 OpenMP thread per rank) the code seems to run fine. But, when I run on 2 nodes with 64 MPI ranks I get the error from cp2k at the bottom of this message. It appears that its looking for some file that does not exist. Is this really the case? If so, what file is it looking for? What is the fix?</div><div><br></div><div>Thanks for any help you can give.</div><div><br></div><div>
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<p class="p1"><span class="s1"> DBCSR| Multiplication driver <span class="Apple-converted-space"> </span>BLAS</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multrec recursion limit<span class="Apple-converted-space"> </span>512</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplication stack size <span class="Apple-converted-space"> </span>1000</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Maximum elements for images<span class="Apple-converted-space"> </span>UNLIMITED</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplicative factor virtual images <span class="Apple-converted-space"> </span>1</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Multiplication size stacks <span class="Apple-converted-space"> </span>3</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Number of 3D layers <span class="Apple-converted-space"> </span>SINGLE</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use MPI memory allocation<span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use RMA algorithm<span class="Apple-converted-space"> </span>F</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Use Communication thread <span class="Apple-converted-space"> </span>T</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>DBCSR| Communication thread load <span class="Apple-converted-space"> </span>87</span></p>
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<p class="p1"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>**** **** ******<span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>PROGRAM STARTED AT <span class="Apple-converted-space"> </span>2019-07-01 07:58:24.079</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>***** ** ***<span class="Apple-converted-space"> </span>*** ** <span class="Apple-converted-space"> </span>PROGRAM STARTED ON <span class="Apple-converted-space"> </span>pluto24</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>**** <span class="Apple-converted-space"> </span>******<span class="Apple-converted-space"> </span>PROGRAM STARTED BY<span class="Apple-converted-space"> </span>kevino</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>***** **<span class="Apple-converted-space"> </span>** ** ** <span class="Apple-converted-space"> </span>PROGRAM PROCESS ID<span class="Apple-converted-space"> </span>148378</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>**** **<span class="Apple-converted-space"> </span>*******<span class="Apple-converted-space"> </span>**<span class="Apple-converted-space"> </span>PROGRAM STARTED IN <span class="Apple-converted-space"> </span>/mnt/local/rundirs/cp2k_44408</span></p>
<p class="p1"><span class="s1"></span><br></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| version string:<span class="Apple-converted-space"> </span>CP2K version 6.1</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| source code revision number:<span class="Apple-converted-space"> </span>svn:18464</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| cp2kflags: omp fftw3 parallel mpi3 scalapack</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| is freely available from<span class="Apple-converted-space"> </span>https://www.cp2k.org/</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled at<span class="Apple-converted-space"> </span>Tue Jun 25 14:09:59 CDT 2019</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled on<span class="Apple-converted-space"> </span>slurmmaster1</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Program compiled for<span class="Apple-converted-space"> </span>local</span></p>
<p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>CP2K| Data directory path<span class="Apple-converted-space"> </span>/home/kevino/cp2k-6.1.0/data</span></p>
<p class="p1"><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">CP2K| Input file name</span><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">H2O-64.inp</span></p><p class="p1"><span class="s1"></span><br></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Force Environment number<span class="Apple-converted-space"> </span>1</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Basis set file name<span class="Apple-converted-space"> </span>GTH_BASIS_SETS</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Potential file name <span class="Apple-converted-space"> </span>POTENTIAL</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| MM Potential file name <span class="Apple-converted-space"> </span>MM_POTENTIAL</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Coordinate file name<span class="Apple-converted-space"> </span>__STD_INPUT__</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Method name<span class="Apple-converted-space"> </span>CP2K</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Project name <span class="Apple-converted-space"> </span>H2O-64</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Preferred FFT library <span class="Apple-converted-space"> </span>FFTW3</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Preferred diagonalization lib. <span class="Apple-converted-space"> </span>SL</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Run type <span class="Apple-converted-space"> </span>MD</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| All-to-all communication in single precision<span class="Apple-converted-space"> </span>F</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| FFTs using library dependent lengths<span class="Apple-converted-space"> </span>F</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Global print level<span class="Apple-converted-space"> </span>LOW</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Total number of message passing processes<span class="Apple-converted-space"> </span>64</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| Number of threads for this process<span class="Apple-converted-space"> </span>1</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| This output is from process <span class="Apple-converted-space"> </span>0</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>GLOBAL| CPU model name :<span class="Apple-converted-space"> </span></span></p><p class="p1"><span class="s1"></span><br></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| system memory details [Kb]</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY|<span class="Apple-converted-space"> </span>rank 0 <span class="Apple-converted-space"> </span>min <span class="Apple-converted-space"> </span>max <span class="Apple-converted-space"> </span>average</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemTotal <span class="Apple-converted-space"> </span>1056473636<span class="Apple-converted-space"> </span>1056473628<span class="Apple-converted-space"> </span>1056473636<span class="Apple-converted-space"> </span>1056473632</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemFree<span class="Apple-converted-space"> </span>1045884808<span class="Apple-converted-space"> </span>1045827832<span class="Apple-converted-space"> </span>1045884948<span class="Apple-converted-space"> </span>1045856387</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Buffers<span class="Apple-converted-space"> </span>1264<span class="Apple-converted-space"> </span>1264<span class="Apple-converted-space"> </span>1380<span class="Apple-converted-space"> </span>1322</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Cached <span class="Apple-converted-space"> </span>265260<span class="Apple-converted-space"> </span>265140<span class="Apple-converted-space"> </span>278672<span class="Apple-converted-space"> </span>271907</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| Slab <span class="Apple-converted-space"> </span>836952<span class="Apple-converted-space"> </span>804512<span class="Apple-converted-space"> </span>836952<span class="Apple-converted-space"> </span>820732</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| SReclaimable <span class="Apple-converted-space"> </span>176736<span class="Apple-converted-space"> </span>165492<span class="Apple-converted-space"> </span>176736<span class="Apple-converted-space"> </span>171114</span></p><p class="p2"><span class="s1"><span class="Apple-converted-space"> </span>MEMORY| MemLikelyFree<span class="Apple-converted-space"> </span>1046328068<span class="Apple-converted-space"> </span>1046273376<span class="Apple-converted-space"> </span>1046328088<span class="Apple-converted-space"> </span>1046300731</span></p><p class="p2"><br></p>
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<p class="p1"><span class="s1"> GENERATE|<span class="Apple-converted-space"> </span>Preliminary Number of Bonds generated: <span class="Apple-converted-space"> </span>0</span></p>
<p class="p1"><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">GENERATE|</span><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">Achieved consistency in connectivity </span><span style="font-variant-ligatures: no-common-ligatures;">generation.</span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;">*******************************************************************************</span><br></p></div><div>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* <span class="Apple-converted-space"> </span>___ <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>/ <span class="Apple-converted-space"> </span>\<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* [ABORT] <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>\___/<span class="Apple-converted-space"> </span>A floating point type object was expected, found end of the line, *</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>| <span class="Apple-converted-space"> </span>File: '', Line: 1001, Column: , Chunk: < > <span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>*<span class="Apple-converted-space"> </span>O/|<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* /| |<span class="Apple-converted-space"> </span>*</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>* / \<span class="Apple-converted-space"> </span>input/cp_parser_methods.F:1186 *</span></p>
<p class="p1"><span class="Apple-converted-space" style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">*******************************************************************************</span></p></div><style type="text/css">
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