The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Showing posts with label CPMD. Show all posts
Showing posts with label CPMD. Show all posts
CPMD consortium
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Installing CPMD with OpenMPI, Intel Compilers and MKL
Thie is a continuation of the blog CPMD Consortium
I was compiling CPMD with OpenMPI, Intel Compilers and MKL on CentOS 5.4. It was tough until I stumble onto this blog Install CPMD by craigb (http://cheminsilico.blogspot.com/). I used the recommendation with minor tweak and it works right out of the box!
The University of Sydney Silica Cluster has also written some information on how to compile CMPD in their environment. For more information take a look at How to compile cpmd (No Gromos QMMM)
Step 1: From the CPMD Directory
Step 2: Edit the Makefile to
Step 3: Compile CPMD
Step 4: Pathing
Make sure your $PATH reflect the path of the executable cpmd.x. It is also important to ensure that you check that the libraries are properly linked to the executable
Step 5: Test your executable. You have to go to CPMD Consortium to download the cpmd-test.tar.gz for testing.
I was compiling CPMD with OpenMPI, Intel Compilers and MKL on CentOS 5.4. It was tough until I stumble onto this blog Install CPMD by craigb (http://cheminsilico.blogspot.com/). I used the recommendation with minor tweak and it works right out of the box!
The University of Sydney Silica Cluster has also written some information on how to compile CMPD in their environment. For more information take a look at How to compile cpmd (No Gromos QMMM)
Step 1: From the CPMD Directory
cd ~/CPMD-3.13.2/SOURCE
./mkconfig.sh IFORT-AMD64-MPI > Makefile
Step 2: Edit the Makefile to
FFLAGS = -pc64 -O2 -unroll
LFLAGS = -L/opt/intel/mkl/10.0.3.020/lib/em64t -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
CPPFLAGS = -D__Linux -D__PGI -DFFT_DEFAULT -DPOINTER8 -DLINUX_IFC -DPARALLEL
CC = mpicc -cc=icc
FC = mpif90 -fc=ifort -c
LD = mpif90 -fc-ifort -i-static
Step 3: Compile CPMD
# makeIf the compilation succeed, it should generate a cpmd.x executable.
Step 4: Pathing
Make sure your $PATH reflect the path of the executable cpmd.x. It is also important to ensure that you check that the libraries are properly linked to the executable
# ldd cpmd.x
Step 5: Test your executable. You have to go to CPMD Consortium to download the cpmd-test.tar.gz for testing.
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