From NWChem
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Just Got Here
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| 7:33:22 AM PDT - Mon, Oct 27th 2014 |
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Dear list, this is my first post, I'm the sys admin of a cluster and one of the user asked me to install NWChem on it.
I tried to follow the instructions on the doc and on the wiki. I tried first by specifying manually the env variables, but ended having errors. Then I figured out that I can use the contrib/distro-tools/build_nwchem script.
In my cluster, I have both gnu and intel compiler, as I have read in the doc that the calcualtion will be much faster by using ifort, I have tried to go that way.
So what I did:
1) ensure that mpixx points to icc, ifort or icpc respectively. I'm using intel compiler version 15.0
$mpiCC -v
icpc version 15.0.0 (gcc version 4.4.7 compatibility)
$mpifort -v
ifort version 15.0.0
2) downloaded and applied all the NWChem patches.
I had a problem with the patch: Hnd_giaxyz_noinline.patch.gz.
I had to go to the dir NWints/hondo to apply it with p0.
3) contrib/distro-tools/build_nwchem &> build3.log
I got the following error:
For python you must define both PYTHONHOME and PYTHONVERSION
E.g., setenv PYTHONHOME /msrc/home/d3g681/Python-1.5.1
setenv PYTHONVERSION 1.5
building_python <python>
subdirs <tools include basis geom inp input pstat rtdb task symmetry util peigs perfm bq cons NWints atomscf ddscf gradients moints nwdft nwxc rimp2 stepper driver optim cphf ccsd vib mcscf prepar esp hessian selci dplot mp2_grad qhop property solvation nwpw fft python analyz nwmd cafe space drdy vscf qmmm qmd etrans tce bq cons perfm dntmc dangchang ccca 64to32blas>
make: *** [errorpython1] Error 1
ifort -c -I../../src/tools/install/include mov2asc.F
mov2asc.F(13): #error: can't find include file: mafdecls.fh
make: *** [mov2asc.o] Error 1
4) I have set the following vars:
export PYTHONHOME=/usr/lib/python2.6
export PYTHONVERSION=2.6.6
5) contrib/distro-tools/build_nwchem &> build5.log
I got the following error:
xlm_poles.F(2267): catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.
compilation aborted for xlm_poles.F (code 1)
make[3]: *** [/root/soft/nwchem/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libddscf.a(xlm_poles.o)] Error 1
I'm stuck here.. thanks for any clue!
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 907
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| 9:30:48 AM PDT - Mon, Oct 27th 2014 |
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Quote:Ysagon Oct 27th 6:33 am
4) I have set the following vars:
export PYTHONHOME=/usr/lib/python2.6
export PYTHONVERSION=2.6.6
Please change PYTHONHOME to /usr
export PYTHONHOME=/usr
and PYTHONVERSION to 2.6
export PYTHONVERSION=2.6
Quote:Ysagon Oct 27th 6:33 am
5) contrib/distro-tools/build_nwchem &> build5.log
I got the following error:
xlm_poles.F(2267): catastrophic error: **Internal compiler error: internal abort** Please report this error along with the circumstances in which it occurred in a Software Problem Report. Note: File and line given may not be explicit cause of this error.
compilation aborted for xlm_poles.F (code 1)
make[3]: *** [/root/soft/nwchem/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libddscf.a(xlm_poles.o)] Error 1
I'm stuck here.. thanks for any clue!
Please apply the following patch
http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
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Just Got Here
Threads 1
Posts 2
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| 8:19:06 AM PDT - Tue, Oct 28th 2014 |
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Quote:Edoapra
Please change PYTHONHOME to /usr
export PYTHONHOME=/usr
and PYTHONVERSION to 2.6
export PYTHONVERSION=2.6
Ok
Thanks! with this patch everything seems ok (the compilation went at the end). If the user confirm me that everything is ok, I'll give a try with the Xeon phi and MKL.
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