unknow subsection ACID_HYDRONIUM_DISTANCE in metadynamics
terra... at gmail.com
terra... at gmail.com
Tue Jul 10 18:29:01 UTC 2018
HI all,
I was trying to use the collective variable ACID_HYDRONIUM_DISTANCE as my
CV, but cp2k took this as an unknown subsection of COLVAR. Has anyone
successfully used this CV? or this is a problem originating from my
compilation, because i found that ACID_HYDRONIUM_SHELL is also not
recognized by my binary. Please kindly help me out of this, i appreciate
your help. I am running with cp2k-6.1. I am running on Ubuntu 14.04.4 LTS,
Here is the arch file i used for compilation on:
Linux-x86-64-gfortran.popt
# Tested with: GFortran 6.4, MPICH 3.2, LAPACK 3.5.0, ScaLAPACK 2.0.2
CC = gcc
CPP =
FC = mpif90
LD = mpif90
AR = ar -r
MPI_LIBRARY_PATH = /home/jiasen/lib
LIBPATH = /home/jiasen/lib
FFTW_LIB = /home/jiasen/lib/fftw-3.3.8/.libs
FFTW_INC = /home/jiasen/lib/fftw-3.3.8/api
LIBINT_LIB = /home/jiasen/lib/libint-1.1.4/lib
LIBINT_INC = /home/jiasen/lib/libint-1.1.4/include
DFLAGS = -D__FFTW3 -D__LIBINT -D__MPI_VERSION=1 -D__BLACS\
-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4\
-D__parallel -D__SCALAPACK
CPPFLAGS =
FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
-ftree-vectorize -funroll-loops\
-mtune=native\
-I$(FFTW_INC) -I$(LIBINT_INC)
LDFLAGS = $(FCFLAGS)
LIBS = $(MPI_LIBRARY_PATH)/libscalapack.so\
$(LIBPATH)/liblapack.so\
$(LIBPATH)/libblas.so\
$(FFTW_LIB)/libfftw3.so\
$(LIBINT_LIB)/libderiv.a\
$(LIBINT_LIB)/libint.a\
/home/jiasen/lib/libblacs-openmpi.so\
(MAY BE i should open another topic for the following)
Actually I would like to not compile cp2k-6.1 by myself were the
precompiled cp2k-6.1.ssmp could work for me on a CentOS cluster. I have
tried with openmpi-1.x.x and openmpi-2.x.x, but got the same problem. The
problem of using the precompiled .ssmp is that it runs the job N times
independently, instead of parallel.
the command I use is the following:
mpirun -n N .ssmp -i input -o output
if possible, please kindly guide me on how to run the precompiled
excutables on my cluster.
Best Regards
Jiasen Guo
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