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:


# 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
             -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 -D__MAX_CONTR=4\
             -D__parallel -D__SCALAPACK
FCFLAGS    = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
             -ftree-vectorize -funroll-loops\
             -I$(FFTW_INC) -I$(LIBINT_INC) 
LIBS       = $(MPI_LIBRARY_PATH)/libscalapack.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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