No subject
Tue Jul 10 14:20:16 CEST 2007
"configure ARCH=3Dcygwin F77=3Dg95 F90=3Dg95 CC=3Dgcc"
This all runs fine as does the "make all" command (although a few warnings=
about REAL(8)/COMPLEX(8) inconsistencies are issued by the compiler)=2E
When I try running a few examples they fail as follows
----------------------------------------
$ run=5Fexample
/c/users/oeffner/tmp/espresso-3=2E1/examples/example04 : starting
This example shows how to use pw=2Ex to perform molecular dynamics for
2- and 8-atom cells of Si starting with compressed bonds along (111)=2E
executables directory: /c/Users/Oeffner/Tmp/espresso-3=2E1/bin
pseudo directory: /c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo
temporary directory: C:/Users/Oeffner/tmp/espresso-3=2E1/tmp
checking that needed directories and files exist=2E=2E=2E done
running pw=2Ex as: /c/Users/Oeffner/Tmp/espresso-3=2E1/bin/pw=2Ex=20
cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
running the MD calculation for Si in a 2 atom cell=2E G-point=2E=2E=2EAt=
line 103
of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
done
cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
running the MD calculation for Si in a 8 atom cell=2E G-point=2E=2E=2EAt=
line 103
of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
done
cleaning C:/Users/Oeffner/tmp/espresso-3=2E1/tmp=2E=2E=2E done
running the MD calculation for Si in a 2 atom cell=2E G3X-points=2E=2E=2E=
At line
103 of file error=2Ef90
Traceback: not available, compile with -ftrace=3Dframe or -ftrace=3Dfull
STOP 2
done
/c/users/oeffner/tmp/espresso-3=2E1/examples/example04: done
----------------------------------------
One of the output files, si=2Emd8=2Eout, then reads as follows
-------------------------------------------
Program PWSCF v=2E3=2E1 starts =2E=2E=2E
Today is 19Jun2006 at 14: 3: 6=20
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx =3D 10 npk =3D 40000 lmax =3D 3
nchix =3D 6 ndmx =3D 2000 nbrx =3D 14 nqfx =3D 8
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
%%
%%%
from readpp : error # 3
file /c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo/Si=2Evbc=2EUPF not fo=
und
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%=
%%
%%%
stopping =2E=2E=2E
-------------------------------------------
But on my system the Si=2Evbc=2EUPF is present as evident from the followi=
ng
command:
-------------------------------------------
$ ls $PSEUDO=5FDIR/Si=2Evbc=2EUPF
/c/Users/Oeffner/Tmp/espresso-3=2E1/pseudo/Si=2Evbc=2EUPF
-------------------------------------------
Does anyone know what could be wrong=3F This is the first time ever I've
worked with espresso so any advice would be welcome=2E
Thanks,
Rob
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