diff --git a/doc/src/server_mc.txt b/doc/src/server_mc.txt
index 3c658187da772b8c8feb86db64828458c5fe64da..3f7b3b8893118725513b7a22398ccb5b902912af 100644
--- a/doc/src/server_mc.txt
+++ b/doc/src/server_mc.txt
@@ -71,26 +71,26 @@ cs->send(NATOMS,0) # msgID = 1 with no fields :pre
cs->send(EINIT,0) # msgID = 2 with no fields :pre
cs->send(DISPLACE,2) # msgID = 3 with 2 fields
-cs->pack(1,1,ID) # 1st field = ID of atom to displace
+cs->pack_int(1,ID) # 1st field = ID of atom to displace
cs->pack(2,3,xnew) # 2nd field = new xyz coords of displaced atom :pre
cs->send(ACCEPT,1) # msgID = 4 with 1 field
-cs->pack(1,1,flag) # 1st field = accept/reject flag :pre
+cs->pack_int(1,flag) # 1st field = accept/reject flag :pre
cs->send(RUN,1) # msgID = 5 with 1 field
-cs->pack(1,1,nsteps) # 1st field = # of timesteps to run MD :pre
+cs->pack_int(1,nsteps) # 1st field = # of timesteps to run MD :pre
[Server replies]:
cs->send(NATOMS,1) # msgID = 1 with 1 field
-cs->pack(1,1,Natoms) # 1st field = number of atoms :pre
+cs->pack_int(1,natoms) # 1st field = number of atoms :pre
-cs->send(EINIT,2) # msgID = 2 with 2 fields
-cs->pack(1,1,poteng) # 1st field = potential energy of system
-cs->pack(2,3*Natoms,x) # 2nd field = 3N coords of Natoms :pre
+cs->send(EINIT,2) # msgID = 2 with 2 fields
+cs->pack_double(1,poteng) # 1st field = potential energy of system
+cs->pack(2,3*natoms,x) # 2nd field = 3N coords of Natoms :pre
-cs->send(DISPLACE,1) # msgID = 3 with 1 field
-cs->pack(1,1,poteng) # 1st field = new potential energy of system :pre
+cs->send(DISPLACE,1) # msgID = 3 with 1 field
+cs->pack_double(1,poteng) # 1st field = new potential energy of system :pre
cs->send(ACCEPT,0) # msgID = 4 with no fields
diff --git a/doc/src/server_md.txt b/doc/src/server_md.txt
index 4fe605f7a5ed7489a6c5786fd801c5e6da6fa0cc..58dfa7f762923ce9402fade38cf6f31780ddfb0e 100644
--- a/doc/src/server_md.txt
+++ b/doc/src/server_md.txt
@@ -66,45 +66,46 @@ files for details on how LAMMPS uses these messages. See the
examples/COUPLE/lammps_vasp/vasp_wrapper.py file for an example of how
a quantum code (VASP) can use use these messages.
-The following code uses these values, defined as enums in LAMMPS:
+The following pseudo-code uses these values, defined as enums.
enum{SETUP=1,STEP};
-enum{UNITS=1,DIM,NATOMS,NTYPES,BOXLO,BOXHI,BOXTILT,TYPES,COORDS,CHARGE};
-enum{FORCES=1,ENERGY,VIRIAL}; :pre
+enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
+enum{FORCES=1,ENERGY,VIRIAL,ERROR}; :pre
[Client sends 2 kinds of messages]:
-# required fields: NATOMS, NTYPES, BOXLO, BOXHI, TYPES, COORDS
-# optional fields: others in 2nd enum above :pre
+# required fields: DIM, PERIODICTY, ORIGIN, BOX, NATOMS, NTYPES, TYPES, COORDS
+# optional fields: UNITS, CHARGE :pre
cs->send(SETUP,nfields) # msgID with nfields :pre
-cs->pack_string(UNITS,units) # units = "lj", "real", "metal", etc
-cs->pack_int(NATOMS,natoms) # total numer of atoms
+cs->pack_int(DIM,dim) # dimension (2,3) of simulation
+cs->pack(PERIODICITY,3,xyz) # periodicity flags in 3 dims
+cs->pack(ORIGIN,3,origin) # lower-left corner of simulation box
+cs->pack(BOX,9,box) # 3 edge vectors of simulation box
+cs->pack_int(NATOMS,natoms) # total number of atoms
cs->pack_int(NTYPES,ntypes) # number of atom types
-cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds
-cs->pack(BOXHI,3,boxhi) # 3-vector of upper box bounds
-cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes
cs->pack(TYPES,natoms,type) # vector of per-atom types
cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords
+cs->pack_string(UNITS,units) # units = "lj", "real", "metal", etc
cs->pack(CHARGE,natoms,q) # vector of per-atom charge :pre
# required fields: COORDS
-# optional fields: BOXLO, BOXHI, BOXTILT :pre
+# optional fields: ORIGIN, BOX :pre
cs->send(STEP,nfields) # msgID with nfields :pre
-cs->pack_int(NATOMS,natoms) # total numer of atoms
-cs->pack_int(NTYPES,ntypes) # number of atom types
-cs->pack(BOXLO,3,boxlo) # 3-vector of lower box bounds
-cs->pack(BOXTILT,3,boxtilt) # 3-vector of tilt factors for triclinic boxes :pre
+cs->pack(COORDS,3*natoms,x) # vector of 3N atom coords
+cs->pack(ORIGIN,3,origin) # lower-left corner of simulation box
+cs->pack(BOX,9,box) # 3 edge vectors of simulation box
[Server replies to either kind of message]:
-cs->send(msgID,3) # msgID = 1 with 3 fields
+cs->send(msgID,nfields) # msgID with nfields
cs->pack(FORCES,3*Natoms,f) # vector of 3N forces on atoms
cs->pack(ENERGY,1,poteng) # total potential energy of system
-cs->pack(VIRIAL,6,virial) # global virial tensor (6-vector) :pre
+cs->pack(VIRIAL,6,virial) # global virial tensor (6-vector)
+cs->pack(ERROR,6,virial) # server had an error (e.g. DFT non-convergence) :pre
:line
diff --git a/src/MESSAGE/fix_client_md.cpp b/src/MESSAGE/fix_client_md.cpp
index c4ee24d3447ebc845a1d328e38c52b50ec9f3be9..b85c7f8f764797612f66cf426418ebc4fae3ba81 100644
--- a/src/MESSAGE/fix_client_md.cpp
+++ b/src/MESSAGE/fix_client_md.cpp
@@ -31,7 +31,7 @@ using namespace FixConst;
enum{OTHER,REAL,METAL}
enum{SETUP=1,STEP};
enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
-enum{FORCES=1,ENERGY,VIRIAL};
+enum{FORCES=1,ENERGY,VIRIAL,ERROR};
/* ---------------------------------------------------------------------- */
diff --git a/src/MESSAGE/fix_client_md.h b/src/MESSAGE/fix_client_md.h
index b6561bce41b18585f67f2cb072125a0627661046..9c70e4c026b472f6cd80dbca78a7ab10f9513a6e 100644
--- a/src/MESSAGE/fix_client_md.h
+++ b/src/MESSAGE/fix_client_md.h
@@ -37,7 +37,6 @@ class FixClientMD : public Fix {
double compute_scalar();
private:
- void *cslib;
int maxatom,units;
double box[3][3];
double eng;
diff --git a/src/MESSAGE/server_md.cpp b/src/MESSAGE/server_md.cpp
index 98ce71638dc06a2006043a21b90a38e078856404..acdc06a0e92535584aa44da5deaa7bc88179f381 100644
--- a/src/MESSAGE/server_md.cpp
+++ b/src/MESSAGE/server_md.cpp
@@ -36,7 +36,7 @@ using namespace CSLIB_NS;
enum{OTHER,REAL,METAL}
enum{SETUP=1,STEP};
enum{DIM=1,PERIODICITY,ORIGIN,BOX,NATOMS,NTYPES,TYPES,COORDS,UNITS,CHARGE};
-enum{FORCES=1,ENERGY,VIRIAL};
+enum{FORCES=1,ENERGY,VIRIAL,ERROR};
/* ---------------------------------------------------------------------- */