Custom Search
---
> radius of gyration: 7.294
FAILED (OK if gyration radius is about 7 or 8)
=====================================================
Running test to compute NAB energy of 3dfr minus waters.
Compare the NAB energy with the previously computed Amber energy:
Amber8 total energy is 5184.0880
NAB total energy is 5184.0880
PASSED
=====================================================
Running test to create Amber force-field description
PASSED
=====================================================
checking the prmtop file:
PASSED
=====================================================
Running test to compute GB Newton-Raphson and normal modes:
PASSED
=====================================================
Running test to compute non-GB Newton-Raphson and normal modes:
PASSED
=====================================================
Running test to create a simple mmCIF file
PASSED
=====================================================
Running test to do simple xmin minimization
PASSED
=====================================================
Running test to compute GB normal modes using DSYEVD:
PASSED
=====================================================
Running test to compute GB normal modes using DSAUPD:
PASSED
=====================================================
Running test to compute Langevin modes:
PASSED
=====================================================
Running test to do simple lmod optimization
1c1
< Glob. min. E = -128.257 kcal/mol
---
> Glob. min. E = -120.530 kcal/mol
FAILED (probably OK if energy is -120 to -130)
=====================================================
Running test to do simple minimization
(This tests the generalized Born implementation)
PASSED
=====================================================
Running test of the isotropic periodic sum technique
32c32
< Total: -71661.577948009
---
> Total: -71661.577948008
FAILED (possibly: see if diffs above look OK)
=====================================================
make[1]: Leaving directory `/usr/local/amber11/test/nab'
cd ptraj_rmsa && ./Run.rms
diffing rms.dat.save with rms.dat
PASSED
==============================================================
cd ptraj_rms && ./Run.rms
ptraj: test rms and 2drms commands
diffing rms_fit.dat.save with rms_fit.dat
PASSED
==============================================================
diffing rms_nofit.dat.save with rms_nofit.dat
PASSED
==============================================================
diffing rms2d.ps.save with rms2d.ps
PASSED
==============================================================
cd ptraj_matrix && ./Run.matrix
ptraj: analyze fluctuation matrices
diffing 1rrb_vac_distmat.dat.save with 1rrb_vac_distmat.dat
awk: fatal: can't open source file
`/home/ssa/amber11//home/ssa/amber11//home/ssa/amber11/bin/bin/test/ndiff.awk'
for reading (No such file or directory)
possible FAILURE: check 1rrb_vac_distmat.dat.dif
==============================================================
cd ptraj_remd_netcdf && ./Run.ptraj netcdf.mod
ptraj: Test processing of NetCDF REMD trajectories.
diffing dist.dat.save with dist.dat
PASSED
==============================================================
cd ptraj_comprehensive && ./Run.comprehensive netcdf.mod
ptraj: Test multiple ptraj actions.
diffing dist_end_to_end.list.save with dist_end_to_end.list
PASSED
==============================================================
diffing omega.save with omega
PASSED
==============================================================
diffing phi.save with phi
PASSED
==============================================================
diffing psi.save with psi
PASSED
==============================================================
diffing watershell.list.save with watershell.list
PASSED
==============================================================
diffing test.mdcrd.save with test.mdcrd
PASSED
==============================================================
testing NetCDF...
diffing trajectory.mdcrd with trajectory_test.mdcrd
PASSED
==============================================================
*cd antechamber/top2mol2 && ./Run.top2mol2
Cannot open atom type corresponding file
/home/ssa/amber11//home/ssa/amber11//home/ssa/amber11/bin/bin/dat/antechamber/ATOMTYPE_CHECK.TAB,
exit
./Run.top2mol2: Program error
make: *** [test.antechamber] Error 1
Kindly guide me in resolving this.....
*Sikander
On Fri, Jan 22, 2010 at 9:43 AM, David Watson <dewatson.olemiss.edu> wrote:
> On Jan 22, 2010, at 5:51 AM, sikander azam wrote:
> >
> > Testing the gfortran compiler:
> > gfortran -O0 -o testp testp.f
> > ./configure: line 753: gfortran: command not found
> > ./configure: line 754: ./testp: No such file or directory
> > Unable to compile a Fortran program using gfortran -O0
> > We will be unable to compile sqm
> >
>
> You definitely don't have gfortran in your path, perhaps you need to
> install it?
>
> > configure: finding Fortran compiler (will not be used if Fortran API is
> not
> > desired)
> > checking whether we are using the GNU Fortran compiler... no
> > checking whether gfortran accepts -g... no
> > checking whether we are using the GNU Fortran 77 compiler... no
> > checking whether gfortran accepts -g... no
> > configure: setting up Fortran 90
> > checking for Fortran flag to compile .f90 files... unknown
> > configure: error: Fortran could not compile .f90 files
> >
> > *
>
> You need to have a fortran compiler installed in order to compile certain
> parts of Amber.
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jan 23 2010 - 04:30:03 PST