<div dir="ltr">Hi Jiasen you can run your cp2k binary with the --xml flag, e.g. "Linux-x86-64-gfortran.popt --xml"<style> <!-- /* Font Definitions */ @font-face {font-family:Calibri; panose-1:2 15 5 2 2 2 4 3 2 4; mso-font-charset:0; mso-generic-font-family:swiss; mso-font-pitch:variable; mso-font-signature:-536870145 1073786111 1 0 415 0;} /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {mso-style-unhide:no; mso-style-qformat:yes; mso-style-parent:""; margin-top:0cm; margin-right:0cm; margin-bottom:10.0pt; margin-left:0cm; line-height:115%; mso-pagination:widow-orphan; font-size:11.0pt; font-family:"Calibri","sans-serif"; mso-ascii-font-family:Calibri; mso-ascii-theme-font:minor-latin; mso-fareast-font-family:Calibri; mso-fareast-theme-font:minor-latin; mso-hansi-font-family:Calibri; mso-hansi-theme-font:minor-latin; mso-bidi-font-family:"Times New Roman"; mso-bidi-theme-font:minor-bidi; mso-ansi-language:DE-CH; mso-fareast-language:EN-US;} .MsoChpDefault {mso-style-type:export-only; mso-default-props:yes; font-family:"Calibri","sans-serif"; mso-ascii-font-family:Calibri; mso-ascii-theme-font:minor-latin; mso-fareast-font-family:Calibri; mso-fareast-theme-font:minor-latin; mso-hansi-font-family:Calibri; mso-hansi-theme-font:minor-latin; mso-bidi-font-family:"Times New Roman"; mso-bidi-theme-font:minor-bidi; mso-ansi-language:DE-CH; mso-fareast-language:EN-US;} .MsoPapDefault {mso-style-type:export-only; margin-bottom:10.0pt; line-height:115%;} @page WordSection1 {size:612.0pt 792.0pt; margin:70.85pt 70.85pt 2.0cm 70.85pt; mso-header-margin:36.0pt; mso-footer-margin:36.0pt; mso-paper-source:0;} div.WordSection1 {page:WordSection1; </style><span style="font-size:9.0pt;line-height:115%; font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-fareast-font-family: Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin; mso-bidi-font-family:Arial;mso-ansi-language:EN-GB;mso-fareast-language:EN-US; mso-bidi-language:AR-SA;mso-no-proof:yes">, which should generate a file "cp2k_input.xml". That file contains a full dump of the CP2K input file structure supported by that cp2k executable. Search (grep) for "ACID_HYDRONIUM" in that file. The precompiled cp2k-6.1.ssmp binary is only OpenMP parallel but not MPI parallel and thus it does not run with mpirun/mpiexec. You can only employ multiple OpenMP threads, e.g. 4 threads using "export OMP_NUM_THREADS=4; cp2k-6.1.ssmp <input file>" Matthias On Tuesday, 10 July 2018 20:29:02 UTC+2, terr...@gmail.com wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">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 </div></blockquote></div>