Problem of Compilation of version 2.04

Vasp transition state theory tools

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rlzhou
Posts: 20
Joined: Sat Aug 06, 2011 11:02 am

Problem of Compilation of version 2.04

Post by rlzhou »

I tried to compile the VTST version 2.04 with vasp5.2.2. I want to use the solid-state neb method in this version. So, I changed the main.F file according to the instruction. When I compiled it, errors occur. The error message is:
mpiifort -FR -lowercase -assume byterecl -FR -O0 -c main.f90
fortcom: Error: main.f90, line 2611: The number of actual arguments cannot be greater than the number of dummy arguments. [CHAIN_FORCE]
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
-----------^
fortcom: Error: main.f90, line 2612: The type of the actual argument differs from the type of the dummy argument. [B]
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
------------------------------------^
fortcom: Error: main.f90, line 2612: The shape matching rules of actual arguments and dummy arguments have been violated. [B]
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
------------------------------------^
compilation aborted for main.f90 (code 1)
make: *** [main.o] Error 1


I checked chain.F, the subroutine CHAIN_FORCE does not contain dummy arguments as TSIF. So, I think the chain.F file included in the VTSTcode package is not that changed for solid-state neb. If it is right, how can I get the correct one?
graeme
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Re: Problem of Compilation of version 2.04

Post by graeme »

I've uploaded a new version (2.04a) and checked that it is correct. The chain_force function should contain the stress variable:

SUBROUTINE chain_force(nions,posion,toten,force,stress,a,b,iu6)
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