Hi There,
So I downloaded and compiled AT 1.4 for OSX 10.6.3, 64 bits with:
1) Intel compilers with
export MKL_HOME=/opt/intel/Compiler/11.1/076/Frameworks/mkl
./configure intel
make
cd ../test; make test
2) With GNU (gfortran from Fink), by modifying gcc/g++ to gcc-4/g++-4 in
./configure, then
unset MKL_HOME
make clean; find ../../ -name "*.a" -delete # need to rebuild *.a lib
./configure -macAccelerate gnu
make
cd ../test; make test
Using 'time', test 1) gave:
717.37s user 33.30s system 93% cpu 13:21.99 total
and test 2):
1074.62s user 30.04s system 96% cpu 19:04.75 total
Which would lead to use Intel version, but a detailed look at antechamber
and sqm tests tells me that the difference are small
(e.g. ./Run.sustiva 1m59.591s x 2m18.981s)
I use my own patch to set 6 decimals instead of 3
in src/sqm/qm2_print_charges.f.
Despite of this, tests for 1) showed me only one FAILURE worth noting:
possible FAILURE: check pbdmp.out.dif
/Users/alan/Programmes/amber11/AmberTools/test/nab
11,21c11,21
< ff: 0 604.48 730.88 0.69 -37.39 0.55 -90.25
2.41E+2
< ff: 1 594.54 720.93 0.69 -37.39 0.55 -90.24
2.38E+2
< ff: 2 510.12 636.36 0.65 -37.37 0.48 -90.00
2.15E+2
< ff: 3 122.80 248.65 0.44 -37.28 -0.09 -88.92
6.82E+1
< ff: 4 54.53 180.02 1.27 -37.15 -0.08 -89.53
5.13E+1
< ff: 5 -26.19 91.51 11.33 -36.89 -0.12 -92.02
4.83E+1
< ff: 6 -22.11 85.54 21.27 -39.05 -0.37 -89.51
9.01E+1
< ff: 7 -56.15 58.09 14.69 -37.81 -0.31 -90.80
3.36E+1
< ff: 8 -77.16 43.24 8.97 -38.41 -0.26 -90.71
2.27E+1
< ff: 9 -79.04 43.81 6.98 -38.77 -0.24 -90.81
3.74E+1
< ff: 10 -78.92 45.76 6.73 -38.95 0.13 -92.59
4.56E+1
---
> ff: 0 -139.71 730.88 0.69 -37.39 -833.89 0.
2.37E+2
> ff: 1 -150.35 720.77 0.68 -37.38 -834.42 0.
2.34E+2
> ff: 2 -185.60 687.17 0.67 -37.37 -836.07 0.
2.25E+2
> ff: 3 -281.05 589.90 0.61 -37.31 -834.24 0.
1.97E+2
> ff: 4 -612.59 250.85 0.32 -37.01 -826.74 0.
6.75E+1
> ff: 5 -677.39 190.01 0.86 -36.71 -831.56 0.
5.25E+1
> ff: 6 -724.24 113.28 5.71 -36.01 -807.23 0.
4.57E+1
> ff: 7 -758.84 88.02 10.36 -36.77 -820.45 0.
7.35E+1
> ff: 8 -766.58 75.59 8.53 -36.52 -814.18 0.
4.55E+1
> ff: 9 -786.45 50.15 5.64 -36.85 -805.39 0.
3.64E+1
> ff: 10 -787.24 53.96 5.22 -36.93 -809.50 0.
4.61E+1
Note that nonpolar and EPB columns differs hugely while others seems fine
(except 1st col for Total of course).
Tests for 2) went all fine. Any idea why Intel Compilers would give the
results above for pbdmp in nab?
Many thanks in advance,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Tue Apr 27 2010 - 04:00:04 PDT
