Hi amber users
I have compiled amber 16 as follows:-
./configure -mpi gnu
make install
export DO_PARALLEL='mpirun -np 2'
make install
make test
but it gives error as mentioned below:-
diffing ltest.out.check with ltest.out
PASSED
==============================================================
Running test to do simple minimization with shake
(this tests the molecular mechanics interface)
diffing rattle_min.out.check with rattle_min.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the generalized Born implementation)
diffing gbrna.out.check with gbrna.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the generalized Born implementation)
diffing xfin_sa.out.check with xfin_sa.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the LCPO surface area)
diffing gbrna_sa.out.check with gbrna_sa.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the ao generalized Born implementation)
diffing gbtrx.out.check with gbtrx.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the ao-2 generalized Born implementation)
diffing gb5trx.out.check with gb5trx.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the GB Neck implementation; gb==8)
diffing gb8trx.out.check with gb8trx.out
PASSED
==============================================================
Running test to do simple minimization
(this tests the GB Neck implementation; gb==7)
diffing gb7trx.out.check with gb7trx.out
PASSED
==============================================================
Running test to do molecular dynamics with rattle
diffing rattle_md.out.check with rattle_md.out
PASSED
==============================================================
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
diffing dhfrndpmtx.out.check with dhfrndpmtx.out
PASSED
==============================================================
Running test to compute GB Newton-Raphson and normal modes:
Note: Very small differences between asp.out and the saved file are
common and do not necessarily indicate a problem.
diffing asp.out.check with asp.out
PASSED
==============================================================
Running test to compute non-GB Newton-Raphson and normal modes:
Note: Small differences are common and do not necessarily
indicate a problem.
diffing aspnb.out.check with aspnb.out
PASSED
==============================================================
Running test to create Amber force-field description
diffing prm.out.check with prm.out
PASSED
==============================================================
checking the prmtop file:
diffing tprmtop.check with tprmtop
PASSED
==============================================================
Running test to do simple xmin minimization
diffing txmin.out.check with txmin.out
PASSED
==============================================================
Running test on netcdf files
diffing tnetcdf.out.check with tnetcdf.out
PASSED
==============================================================
Running test for variable 1-4 scaled nonbonded interactions
diffing variable_14scale.out.check with variable_14scale.out
PASSED
==============================================================
Running test to do simple lmod optimization
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
ERROR in load_lbfgs(): YS=0.
whats wrong I did
CAn any one please suggest me I am doing it first time
Thank you
Sadaf
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 31 2019 - 09:30:02 PDT
