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6.2 Environment and EMIL Commands

The following are basic and most common commands for the MOLCAS environment variables and input language (EMIL):

VariablePurpose
MOLCASMOLCAS home directory.
MOLCAS_MEMMemory definition in Mb. Default is 2048Mb.
MOLCAS_PRINTSet printing level: 2 for Normal, 3 for Verbose
MOLCAS_PROJECTName used for the project/files.
MOLCAS_WORKDIRScratch directory for intermediate files.
MOLCAS_NPROCSUse NPROCS parallel processes

Special commands in the input always start from symbol > (same as several repeated signs »). Comment lines can be written using C/C++ syntax (//, or /* ... */).

CommandPurpose
»Do WhileStart of a loop in an input file for geometry optimization with conditional termination.
»ForeachStart of a loop in an input file over a number of items.
»EndDoEnd of a loop in an input file.
»If ( condition )Start of If block.
»EndIfEnd of If block.
»Label MarkSetting the label "Mark" in the input.
»Goto MarkForward jump to the label "Mark" skipping that part of the input.
»SHELL commandExecute command once
»EXEC commandExecute command for all processes
»echo stringmake an echo

Some simple examples of EMIL commands:

Say ``Hello World'' 5 times

>>export MOLCAS_MAXITER=5
>> Do While
>> echo 'Hello World'
&LOOP // it needed to terminate loop
>> End Do

Do some arithmetics:

>>foreach XX in ( 1..10 ) // Note: All variables: XX, YY must be uppercased
>>eval YY=1/$XX
>>echo $YY
>>enddo

Print working directory:

>>shell pwd

Print working directory for each process:

>>export MOLCAS_NPROCS=2
>>exec pwd


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Next: 6.3 GATEWAY - Definition Up: 6. Program Based Tutorials Previous: 6.1 8.2 Flowchart