plumed2
plumed2 copied to clipboard
plumed
Development version of plumed 2
Trying to build PLUMED with asmjit extension using Intel 15.0.3 compilers and MKL 2015.3.187-lp64. Configure line is: ``` ./configure CC=icc CXX=icpc FC=ifort CFLAGS="-I$MKLROOT/include" CPPFLAGS="-I$MKLROOT/include" LDFLAGS="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread...
I have a bunch of `HILLS.*` files and want to speed up integration with `plumed sum_hills` tool. However, neither MPI version of PLUMED nor OpenMP parallelization (with setting `export PLUMED_NUM_THREADS=4`...
@gtribello what do you think? (I attach your conversation in the mailing list) Hello, Thank you very much for your answer. I think I might have found a tiny bug...
Dear developers, I wonder whether we can call a Python function in PLUMED code? This python script may process on per-atom values, and then return per-atom values or scalar values....
As suggested by @valsson in #510 : > When testing these things I noticed that it possible to call update() multiple times within the same step which most likely will...
It seems that MFILTER is not compatible with AROUND. I used AROUND in MFILTER and then used MFILTER in CONTACT_MATRIX. I found the switching function in MFILTER does not act...
I noticed that there are no examples in the documentation of [MCOLV_COMBINE](https://www.plumed.org/doc-master/user-doc/html/_m_c_o_l_v__c_o_m_b_i_n_e.html) and it would be nice to add one. Furthermore it seems that one cannot use more than two...
See [this post](https://groups.google.com/d/msgid/plumed-users/c6532672-9bcb-4dbb-a397-923509c04124%40googlegroups.com?utm_medium=email&utm_source=footer) on the mailing list
@SilvioPipolo could you please add some general documentation for the PIV module in [this file](https://github.com/plumed/plumed2/blob/v2.5/user-doc/PIVMOD.md)? The documentation is currently being built. Notice that the final result will appear similar to...
I think that in case of MPI walkers it would be worth to let only one walker read the hills and communicate either just the grid or all the hills...