[CPMD-list] problems with MD -- conservation of energy and translational drift

[jernej at cmm.ki.si]

Dear Axel,


thanks a lot for your help! As soon as our computer cluster is put back to life
-- our system admin is currently rebuilding it -- I'll implement your
suggestions in my MD run and let you know about the results. 

Regarding compilation -- we've been using the Intel Fortran compiler package and
it took quite a long time before successfully compiling the parallel code for
mpich. Here are the main flags with which we finally made it:

*************************************
FFLAGS = -c -r8 -w90 -w95 -O3 -pc64 -axM -ip -tpp7
LFLAGS = -llapack-ifc -lf77blas-ifc -latlas-ifc -Vaxlib $(QMMM_LIBS)
LFLAGS = -L/net/pro/opt/intel/mkl/lib/32 -L. -lmkl_lapack -lmkl_def -Vaxlib
-lpthread $(QMMM_LIBS) -static
CFLAGS = -c -O2 -Wall  -I/net/pro/opt/intel/mkl/include
CPP = /net/pro/lib/cpp -P -C -traditional
CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT -DLINUX_IFC \
           -DPARALLEL -DMP_LIBRARY=__MPI  
NOOPT_FLAG = 
CC = gcc-3.2 
FC = $(HOME)/mpi/bin/mpif77
LD = $(HOME)/mpi/bin/mpif77
*************************************


Thanks again, and best regards,


Jernej