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The PROBLEM-LIST

0. General hints.

1. Problems with SYS.V (getenv(char *str) does not work)
2. Hints for EGO under PARIX.
3. Hints for EGO under PVM.
4. Hints for EGO under MPI.
5. aimk does not work.
6. Hints for EGO running on a SP2
7. Problems with xpl2lis
8. Undocumented features

0. General hints

Read the manual !
Most important is Chapter 2 ``Getting Started -- Computing a Trajectory''.

Make sure that you are using GNU-make version 3.71 or later.

1. Problems with SYS.V (getenv(char *str) does not work)

It is necessary to have the environment variable PWD set to the current working directory (from where you call ego). On BSD systems this variable is provided automatically, but on SYS.V you have to set it in your .cshrc file by:
setenv PWD $cwd

2. Hints for EGO under PARIX

Even if you are compiling for PARIX, you must at least have the directories ~/pvm3/bin, if you compile you utility programs for an ordinary workstation. (or PVM_ROOT must point to some other valid location).

3. Hints for EGO under PVM

You should source the file ipvm in your .cshrc and adapt ipvm so that it corresponds to your local PVM installation.

For PVM you have to specify in makefile.pvm:

• flags for the compiler (CFLAGS)
• which compiler (CC) to use
• which ARCHLIB to use.

EGO for PVM was developed under PVM3.2.3 --- if you use PVM3.3.x then change the beginning of the file alloc.h from
/* only for backward compatibility to PVM3.2 */ #define pvmhostinfo hostinfo
#define pvmtaskinfo taskinfo
to
/* only for backward compatibility to PVM3.2 #define pvmhostinfo hostinfo
#define pvmtaskinfo taskinfo
*/
i.e. comment out the first two #define statements.

4. Hints for EGO under MPI

5. 'aimk' does not work

Make sure, that you use the 'aimk' which comes with the EGO distribution. To find out which 'aimk' is used just type: which aimk

If PVM is installed at your system and in your PATH variable the PVM-paths are placed before your local path '.', the PVM-'aimk' shell-script is used instead of the EGO-'aimk'. Try './aimk' in your EGO directory.

6. Hints for EGO running on a SP2

It is possible to compile EGO on a SP2 under MPI or PVM, but you should use MPI ("aimk -sys SP2_MPI", see Makefile.aimk). It is also possible to compile EGO in a sequential version on an SP2 ("aimk", see Makefile.aimk).

Note that there are template files for the SP2-LoadLeveler in the utils directory.

For compiling EGO on an SP2 you have to specify flags for aimk, e.g., type "aimk -sys SP2_MPI".
For further information see the comment-lines in Makefile.aimk.

7. Problems with xpl2lis

If there are problems with xpl2lis, verify that XPLOR can handle your specified PDB, PSF and parameter files correctly. If XPLOR can't handle them, the problem is not on the side of xpl2lis.

EGO/xpl2lis can also handle multiple dihedrals. If there are problems parsing the multiple dihedral statements in the parameter-files, the syntax may be too complicated for our simple parser. Try to remove comments in that case.

Note that, if you are using multiple dihedrals, you have to list this dihedral in the topology-file according to multiplicity of the multidihedral. With help of this topology-file you must create a PSF-file. If you don't make the PSF-file from the right topology-file, xpl2lis will detect a wrong number of dihedrals in the PSF-file.

8. Undocumented features

Meaning of the debug-flags:
Flag1:
++++++++++
Bit 0: Print PDB-atom number with maximum force

Flag2

++++++++++ Bit 0: Print additional timing information (computation, communication).

Bit 1: QMINTERFACE: does not call QM-program, all QM-forces are set to

zero, a series of QM-input files is created.

Bit 2: QMINTERFACE: does not call QM-program, QM-forces are read from an

        old QM-trajectory-file (qmtraj.out). This file must be renamed
        to "qmoutput.out.sav". If in Flag1 Bit1 is set, the charge-adapt
        algorithm uses the last adapted charges as initial values.

Bit 3: QMINTERFACE: apply a homogenious electrostatic field. The field

        direction and its increase are controlled by the user-defined doubles:
        userdouble[0] = increase per step (kcal/mol A e)
        userdouble[1] = start value of the field
        userdouble[2] = x-direction
        userdouble[3] = y-direction
        userdouble[4] = z-direction  
        Example: apply a constant E-field=10 kcal/mol A e in z-direction
        0 5             Number of user defined integers and doubles.
        0.0
        10.0
        0.0
        0.0
        1.0

Bit 4: