diff --git a/developer-doc/mdTemplate.txt b/developer-doc/mdTemplate.txt index 0c22d01f15d0dd93c783abb1921b328c31efd51f..21f90bd08e80e6169fde856544f428f43f555ac6 100644 --- a/developer-doc/mdTemplate.txt +++ b/developer-doc/mdTemplate.txt @@ -185,7 +185,8 @@ plumed_cmd(plumedmain,"setMDEnergyUnits",&energyUnits); // Pass a pointer plumed_cmd(plumedmain,"setMDLengthUnits",&lengthUnits); // Pass a pointer to the conversion factor between the length unit used in your code and nm plumed_cmd(plumedmain,"setMDTimeUnits",&timeUnits); // Pass a pointer to the conversion factor between the time unit used in your code and ps plumed_cmd(plumedmain,"setPlumedDat",&plumedInput); // Pass the name of the plumed input file from the md code to plumed -plumed_cmd(plumedmain,"setMPIComm",&MPI_COMM_WORLD); // Pass a pointer to the MPI communicator to plumed? +plumed_cmd(plumedmain,"setMPIComm",&MPI_COMM_WORLD); // Pass a pointer to the MPI communicator to plumed +// notice that from fortran the command "setMPIFComm" should be used instead plumed_cmd(plumedmain,"setNatoms",&natoms); // Pass a pointer to the number of atoms in the system to plumed plumed_cmd(plumedmain,"setMDEngine","gromacs"); // Pass the name of your md engine to plumed (now it is just a label) plumed_cmd(plumedmain,"setLog",fplog); // Pass the file on which to write out the plumed log (if the file is already open) diff --git a/src/core/PlumedMain.cpp b/src/core/PlumedMain.cpp index b19ca1a23946d55ebda674a700c4f441f5e67464..6e1e0f10e07ccf5ce54a19db96346c26e1332ca5 100644 --- a/src/core/PlumedMain.cpp +++ b/src/core/PlumedMain.cpp @@ -293,6 +293,7 @@ void PlumedMain::cmd(const std::string & word,void*val){ CHECK_NOTINIT(initialized,word); CHECK_NULL(val,word); stopFlag=static_cast<int*>(val); +// other commands that should be used after initialization: } else if(word=="getExchangesFlag"){ CHECK_INIT(initialized,word); CHECK_NULL(val,word);