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3.28 Most frequent error messages found in MOLCAS

Due to the large number of systems where the MOLCAS package is executed and the enormous number of options included in each of the programs it is not possible to compile here all the possible sources of errors and error messages occurring in the calculations. The MOLCAS codes contain specific error message data basis where the source of the error and the possible solution is suggested. Unfortunately it is almost impossible to cover all the possibilities. Here the user will find a compendium of the more usual errors showing up in MOLCAS and the corresponding error messages.

Many of the error messages the user is going to obtain are specific for the operative system or architecture being used. The most serious ones are in most of cases related with compiler problems, operative system incompatibilities, etc. Therefore the meaning of this errors must be checked in the proper manuals or with the computer experts, and if they are characteristic only of MOLCAS, with MOLCAS authors. The most common, however, are simple mistakes related to lack of execution or reading permission of the shell scripts, MOLCAS executable modules, etc.

In the following the most usual errors found in MOLCAS are listed.

If the MOLCAS environment is not properly installed the first message showing up in the default error file is:
```
 Component setup.source of MOLCAS is missing or invalid 
 Contact your local MOLCAS administrator
```
The definition of the variable MOLCAS must be checked to have the proper path. If this is correct the problem is that MOLCAS is not properly installed.
The shell script is unable to find the command molcas. The message in this case is, for instance:
```
 Water.sh[36]: molcas:  not found
 Water.sh[37]: molcas:  not found
 Water.sh[38]: molcas:  not found
```
The solution is to perform the link:
```
 ln -fs $MOLCAS/shell/molcas.shell molcas
```
The simplest way is to make the link in a directory accesible for all users, such as /usr/bin. If not the link can be done in the shell script of the user, always in a directory where MOLCAS can find it. For instance, the following piece of shell script:
```
 export WorkDir=/temp/$LOGNAME/$Project.$RANDOM
 mkdir $WorkDir
 cd $WorkDir
 ln -fs $MOLCAS/shell/molcas.shell molcas
 molcas run seward $Input
```
will make the link in the directory WorkDir, where the molcas run command is being executed.
If the command molcas is not found it can be also because the variable MOLCAS is not properly defined.
Not defining the variables Project and WorkDir may cause problems in some operative systems. Therefore MOLCAS requires to define and export them explicitly. If they are not defined and exported in the shell script MOLCAS will stop and write and error message:
```
  Project environment variable not set
  Set value and welcome back!
```
A call for a program can find problems like the three following ones:
```
Error detected in MOLCAS.
Program seward9 is not defined in MOLCAS
```
```
Error detected in MOLCAS.
Definition file for program seward missing or invalid
Contact your local MOLCAS administrator
```
```
Error detected in MOLCAS.
Executable module for program seward missing or invalid
Contact your local MOLCAS administrator
```
The first one is certainly related to a wrong name for the program in the command molcas run seward9. The second message points out to a failure in processing the file $MOLCAS/shell/seward.prgm, which has been maybe destroyed or its permission parameters are wrong. The third message implies the same for the executable module of the program: $MOLCAS/bin/seward.
When the input file required for a MOLCAS program is not available, the program will not start at all and no output will be printed, except in the default error file where the following error message will appear:
```
cat: 0652-050 Cannot open /home/user1/mole/rasread.input.
Error detected in MOLCAS.
Input file /home/user1/mole/rasread.input not found.
```

All the codes need integral files generated by SEWARD in files ONEINT and ORDINT. Even the direct codes need the one-electron integrals stored in ONEINT. The most common problem is then that a program fails to read one of this files because SEWARD has not been executed or because the files are read in the wrong address. Some of the error messages found in those cases are listed here.

In the SCF module, the first message will appear when the one-electron integral file is missing and the second when the two-electron integral file is missing:

  Calling history
  ---------------
  last entry: OPNONE
  OPNONE   called by OPNFLS
  OPNFLS   called by SCF
  root:       SCF

  *** (S)-level message OPNONE002 ***
  The ONEINT file does not exist.

  Calling history
  ---------------
  last entry: GETORD
  GETORD   called by RD2INT
  RD2INT   called by READIN
  READIN   called by SCF
  root:       SCF

  *** (S)-level message GETORD001 ***
  The ORDINT file has not been opened.

In the RASSCF module the message appearing when the ONEINT file is missing is:

  The ABDATA file does not exist.

  History of remarks
  ------------------

  Calling history
  ---------------

  last entry: INPCTL
  INPCTL   called by RASSCF
  root:       RASSCF

It can happen you are using a SEWARD of an old version of MOLCAS. Messages like these would appear:

  History of remarks
  ------------------

  Calling history
  ---------------

  last entry: OPNONE
  OPNONE   called by OPNFLS
  OPNFLS   called by SCF
  root:       SCF

  *** (S)-level message OPNONE002 ***
  The ONEINT file has already been opened

  *** (W)-level message OPNORD004 ***
  The ORDINT file version number is outdated.

Sometimes MOLCAS cannot overwrite the ONEINT and ORDINT files if they already exist from older MOLCAS versions. It is recommended then to delete previously these files.

Failures in the lecture of files required from previous calculations are the most frequent sources of errors. For instance, the message produced by the RASSCF code when it fails in reading the initial trial orbitals appears in the output file as:
```
      Input orbitals:
      ---------------

 * ERROR IN RDVEC WHILE READING VECTOR SOURCE FILE *
STOP 20
--- Stop executing /a/molcas.4.0/bin/rasscf at Tue Apr 8 18:37:04 DFT 1997 /rc=2
```
If this message shows up in the SCF code it can be because the INPORB file is not present or because we are using the same name for the input and output files. If both are used, INPORB and SCFORB must have different names.
MOLCAS works by default in a way that if not INPORB is defined by the user it will make the link to the any formated file of orbitals available, in the order: $Project.RasOrb, Pt2Orb, ScfOrb, CiOrb, CpfOrb, CiaOrb, SiOrb.
Sometimes when a program fails in reading a file the system gives a message related to problems in the I/O (input/output) procedures. If the module RASREAD is executed without any JOBIPH available (by default it would be $WorkDir/$Project.JobIph), some systems will reply as:
```
  Calling history
  ---------------

  last entry: RASREAD
  root:       RASREAD

  *** (S)-level message AIXRD004 ***
  Premature abort while reading buffer from disk

  Unit number   = 10
  Buffer length = 15
  Disk address  = 0
```
Some system messages are somewhat criptic and therefore different aspects of the calculation should be checked up. For instance:
```
  Not a typewriter
```
usually indicates whether an I/O error due to insufficient disk space or a failed binary reading from a formatted file or viceversa. It is possible also that the file where the program is going to read does not exist or is damaged.
Each of MOLCAS programs has usually some procedure to check if the input statements violates severely the initial conditions of the program. The proper message errors are then delivered. In some cases the program will continue and only when the calculation is observed with a wrong result the error can be traced. As an example of the first situation the CASSCF will print the following error message in the standard output when the number of secondary orbitals is larger than that provided by the basis set. This is a clear indication that the number of orbitals included as inactive, active or both is too high:
```
  Calling history
  ---------------
  last entry: CHKINP
  CHKINP   called by INPCTL
  INPCTL   called by RASSCF
  root:       RASSCF

  *** (S)-level message CHKINP008 ***
  invalid number of secondary orbitals per irrep
```
This is just an example of the many possible errors. Other example where the source of error is perfectly explained is when a multiple reference is used for the CPF:
```
  This is a single reference program, but more than
  one reference state has been specified in the
  GUGA program. Change input to GUGA and run again.
```
Input/Output (I/O) problems are common, normally due to insufficient disk space to store the two-electron integral files or some of the intermediate files used by the programs. The error message would depend on the operative system used. An example for the SEWARD is shown below:
```
  History of remarks
  ------------------

  Calling history
  ---------------

  last entry: SAVEBIN
  SAVEBIN  called by SORT1A
  SORT1A   called by INDSFT
  INDSFT   called by DRV2EL
  DRV2EL   called by SEWARD
  root:       SEWARD

  *** (S)-level message AIXWR002 ***
  Premature abort while seeking disk address
  Unit number   = 50
  Buffer length = 32768
  Disk address  = 0

STOP 16
--- Stop executing /a/molcas.4.0/bin/seward at Wed Apr 9 15:58:42 DFT 1997 /rc=16 ---
```
In these situations the user can make a link in the shell script previous to the execution of the program and place the file in a disk address with enough space. This address can be different from the address of the $WorkDir directory.
Typical files which consume a large amount of disk space are the ORDINT and TEMP01 files (and consequently the ORDINT1, TEMP011, etc, when MOLCASDISK is being used) from the SEWARD program, the TRAINT file from the MOTRA program or the DMAT file from the CASPT2 module.
MOLCAS has a specific procedure to define the internal memory available for the calculation. The variable MOLCASMEM is set by default to 24 Mb. This is a small value which will be necessary to increase in actual calculations. When the amount of memory available is not enough MOLCAS provide with a message similar to:
```
 ===> ArcMmg: Error detected in MmgLmb
 ===>  No matching memory block found
 ===>  Size requested   8525718
 ===>  Size found       7393008

  History of remarks
  ------------------

  Calling history
  ---------------

  last entry: MMGLMB
  MMGLMB   called by GETMEM
  GETMEM   called by CASPT2
  root:       CASPT2

  *** (S)-level message MMGUSR001 ***
  The ARCHEM Memory manager detected a severe error!
  Premature abort: return code = 999
  The ARCHEM memory manager gets invoked by the subroutine GetMem.
  The parameters of the last call to GetMem were:
  Key=ALLO , FldNam=X2 , VarTyp=REAL , length=4262856 , iPos=5107491
```
In this case the message comes from the CASPT2 property section, which it usually needs more memory than the rest of the program. The error messages in other codes are similar to this.
The solution is to increase the value of the MOLCASMEM variable. The size requested by the program is around 8.53 million words and the size available was approximately 7.39 million words. That means that the memory space has to be increased by around 1.14 million words times eight, that is, 9.12 Mb approximately. This means to increase the value of the MOLCASMEM parameter in 10 Mb at least. This increase will solve this specific requirement. It does not mean that another step will not follow with a larger requirement of memory.
In some operative systems there is a limit of 2 Gb as the maximum size of the files being used. 5.0 introduces the variable MOLCASDISK which is not defined by default. The error messages one obtains when a file larger than the allowed one is used come from the system and they can differ. In an IBM/AIX environment the message is:
```
Result too large
```
The solution is to set up the value of MOLCASDISK to the proper size in megabytes. For instance, to define MOLCASDISK=2000, means that when the file which is being written (typically the ORDINT file) exceeds the 2 Gb a new file will be created.
The messages in the default error file such as:
```
grabit: MOLCASDISK is not defined 
grabit: MOLCASRAMD not defined
```
do not indicate any type of error. They are simply informative about the status of these variables which are not defined by default.

Next: 3.29 5.0 Flowchart Up: 3. Tutorials Previous: 3.27 Writing MOLDEN input

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