Thanks Scott! That is what I thought, I really appreciate your quick reply.
Jonathan
On Fri, Sep 7, 2012 at 1:18 PM, Scott Le Grand <varelse2005.gmail.com>wrote:
> Don't worry worry about it...
>
> Changes in compiler and GPU architecture change orders of operation and
> since NVIDIA updates its compiler every couple months it's nearly
> impossible to keep up.
>
> Worry when the same run produces different results on the same
> configuration when run several times...
>
>
> On Fri, Sep 7, 2012 at 10:13 AM, Jonathan Gough
> <jonathan.d.gough.gmail.com>wrote:
>
> > Hey All,
> >
> > Just got my new system up and running:
> >
> > Ubuntu 12.04
> > gnu fortran etc.
> > mpich2
> > Nvidia Driver 295.49
> > Nvidia GeForce 690 (has 2 cores)
> >
> >
> > Everything compiles fine (serial, parallel, cuda, cuda parallel)
> >
> > But with make test on the cuda and cuda.MPI install I get errors that are
> > there, but small. Need I be concerned? If so, what suggestions are
> there
> > out there?
> >
> > I know the differences are small, but I figured I better check.
> >
> > logs/test_amber_cuda/2012-09-05_17-33-35.diff
> >
> > possible FAILURE: check nucleosome_md2_ntt0.out.dif
> > /home/jonathan/amber12/test/cuda/nucleosome
> > 261c261
> > < Etot = 3.4246 EKtot = 62.6287 EPtot =
> > 65.3240
> > > Etot = 3.4252 EKtot = 62.6282 EPtot =
> > 65.3240
> > ### Maximum absolute error in matching lines = 6.00e-04 at line 261
> field 3
> > ### Maximum relative error in matching lines = 1.75e-04 at line 261
> field 3
> > ---------------------------------------
> > possible FAILURE: check jac.out.dif
> > /home/jonathan/amber12/test/cuda/jac
> > 112c112
> > < Etot = 0.2318 EKtot = 47.0779 EPtot =
> > 47.0435
> > > Etot = 0.2324 EKtot = 47.0785 EPtot =
> > 47.0434
> > ### Maximum absolute error in matching lines = 6.00e-04 at line 112
> field 3
> > ### Maximum relative error in matching lines = 2.59e-03 at line 112
> field 3
> > ---------------------------------------
> > possible FAILURE: check mdout.dhfr.dif
> > /home/jonathan/amber12/test/cuda/dhfr
> > 206c206
> > < Etot = 0.1629 EKtot = 54.6594 EPtot =
> > 54.6895
> > > Etot = 0.1628 EKtot = 54.6593 EPtot =
> > 54.6895
> > ### Maximum absolute error in matching lines = 1.00e-04 at line 206
> field 3
> > ### Maximum relative error in matching lines = 6.14e-04 at line 206
> field 3
> > ---------------------------------------
> > possible FAILURE: check mdout.dhfr.ntr1.dif
> > /home/jonathan/amber12/test/cuda/dhfr
> > 267c267
> > < Etot = 0.2226 EKtot = 63.7687 EPtot =
> > 63.8464
> > > Etot = 0.2224 EKtot = 63.7686 EPtot =
> > 63.8464
> > ### Maximum absolute error in matching lines = 2.00e-04 at line 267
> field 3
> > ### Maximum relative error in matching lines = 8.99e-04 at line 267
> field 3
> > ---------------------------------------
> > possible FAILURE: check mdout.ips.amd1.dif
> > /home/jonathan/amber12/test/cuda/amd/gact_ips
> > 252c252
> > < Etot = 0.2870 EKtot = 113.9213 EPtot =
> > 113.9790
> > > Etot = 0.2868 EKtot = 113.9212 EPtot =
> > 113.9790
> > 256c256
> > < EKCMT = 31.7648 VIRIAL = 314.2456 VOLUME =
> > 0.2383
> > > EKCMT = 31.7648 VIRIAL = 314.2456 VOLUME =
> > 0.2384
> > ### Maximum absolute error in matching lines = 2.00e-04 at line 252
> field 3
> > ### Maximum relative error in matching lines = 6.97e-04 at line 252
> field 3
> >
> >
> > logs/test_amber_cuda_parallel/2012-09-07_12-50-05.diff
> >
> > possible FAILURE: check nucleosome_md2_ntt0.out.dif
> > /home/jonathan/amber12/test/cuda/nucleosome
> > 261c261
> > < Etot = 3.4246 EKtot = 62.6287 EPtot =
> > 65.3240
> > > Etot = 3.4252 EKtot = 62.6282 EPtot =
> > 65.3240
> > ### Maximum absolute error in matching lines = 6.00e-04 at line 261
> field 3
> > ### Maximum relative error in matching lines = 1.75e-04 at line 261
> field 3
> > ---------------------------------------
> > possible FAILURE: check jac.out.dif
> > /home/jonathan/amber12/test/cuda/jac
> > 112c112
> > < Etot = 0.2318 EKtot = 47.0779 EPtot =
> > 47.0435
> > > Etot = 0.2328 EKtot = 47.0780 EPtot =
> > 47.0434
> > ### Maximum absolute error in matching lines = 1.00e-03 at line 112
> field 3
> > ### Maximum relative error in matching lines = 4.31e-03 at line 112
> field 3
> > ---------------------------------------
> > possible FAILURE: check mdout.dhfr.ntr1.dif
> > /home/jonathan/amber12/test/cuda/dhfr
> > 267c267
> > < Etot = 0.2226 EKtot = 63.7687 EPtot =
> > 63.8464
> > > Etot = 0.2224 EKtot = 63.7689 EPtot =
> > 63.8464
> > ### Maximum absolute error in matching lines = 2.00e-04 at line 267
> field 3
> > ### Maximum relative error in matching lines = 8.99e-04 at line 267
> field 3
> > ---------------------------------------
> > possible FAILURE: check mdout.ips.amd1.dif
> > /home/jonathan/amber12/test/cuda/amd/gact_ips
> > 252c252
> > < Etot = 0.2870 EKtot = 113.9213 EPtot =
> > 113.9790
> > > Etot = 0.2868 EKtot = 113.9212 EPtot =
> > 113.9790
> > ### Maximum absolute error in matching lines = 2.00e-04 at line 252
> field 3
> > ### Maximum relative error in matching lines = 6.97e-04 at line 252
> field 3
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Fri Sep 07 2012 - 10:30:05 PDT
