Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug (83408b19) · Commits · 郑智淋 / lammps

src/USER-MISC/fix_ipi.cpp

+8 −2

Original line number	Diff line number	Diff line
		@@ -219,6 +219,9 @@ FixIPI::FixIPI(LAMMPS lmp, int narg, char *arg) :

		// create instance of Irregular class
		irregular = new Irregular(lmp);

		// yet, we have not assigned a socket
		socketflag = 0;
		}

		/* ---------------------------------------------------------------------- */
		@@ -248,9 +251,12 @@ int FixIPI::setmask()
		void FixIPI::init()
		{
		//only opens socket on master process
		if (master) open_socket(ipisock, inet, port, host, error);
		else ipisock=0;
		if (master) {
		if (!socketflag) open_socket(ipisock, inet, port, host, error);
		} else ipisock=0;
		//! should check for success in socket opening -- but the current open_socket routine dies brutally if unsuccessful
		// tell lammps we have assigned a socket
		socketflag = 1;

		// asks for evaluation of PE at first step
		modify->compute[modify->find_compute("thermo_pe")]->invoked_scalar = -1;

+1 −1

Original line number	Diff line number	Diff line
		@@ -35,7 +35,7 @@ class FixIPI : public Fix {

		protected:
		char *host; int port; int inet, master, hasdata;
		int ipisock, me; double *buffer; long bsize;
		int ipisock, me, socketflag; double *buffer; long bsize;
		int kspace_flag;
		int reset_flag;