UT theoretical chemistry code forum

Dear all.
I met a problem when compiling VTST2.04b into vasp5.2.

I do as the web said.

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Find and replace:
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
LATT_CUR%A,LATT_CUR%B,IO%IU6)

with
CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, &
TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)
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and then

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add the following objects before chain.o:
bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \
fire.o lanczos.o neb.o qm.o opt.o

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then
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download the package vtstcode.tar.gz into your vasp source directory. The file chain.F is replaced, so back up the old version.
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I press "make"
the cluester began compiling .
after nearly 5 mins
problems came


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"chain.f", line 345.17: 1515-022 (S) Syntax Error: Extra token " evtoj " was found. The token is ignored.
"chain.f", line 346.6: 1514-050 (S) Specification statement is out of order. Statement is ignored.
"chain.f", line 347.6: 1514-050 (S) Specification statement is out of order. Statement is ignored.
"chain.f", line 348.6: 1514-050 (S) Specification statement is out of order. Statement is ignored.
"chain.f", line 349.6: 1514-050 (S) Specification statement is out of order. Statement is ignored.
"chain.f", line 471.15: 1516-036 (S) Entity t_i has undefined type.
"chain.f", line 475.19: 1516-036 (S) Entity latt_cur has undefined type.
"chain.f", 1516-036 (S) Entity dyn has undefined type.
"chain.f", 1516-036 (S) Entity parameter has undefined type.
"chain.f", 1516-036 (S) Entity evtoj has undefined type.
"chain.f", 1516-036 (S) Entity ntypd has undefined type.
"chain.f", 1516-036 (S) Entity niond has undefined type.
"chain.f", 1516-036 (S) Entity nionpd has undefined type.
"chain.f", 1516-036 (S) Entity ntyppd has undefined type.
** chain === End of Compilation 1 ===
1501-511 Compilation failed for file chain.f.
make: 1254-004 The error code from the last command is 1.


Stop.
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how to solve this problem ,my dear friends.I tried many ways to solve the problem,but didn't work.
My boss want me to solve this problem before sunset.

thanks for reading my letter.




Edward Chan
2012.11.29

Well, something strange is going on. First, make sure to remove chain.f and/or chain.f90 before running make. This will clean up any preprocessed files that may exist from a previous compilation.

Then, if you still have problems, I would be interested to know which preprocessor and compiler you are using. Seeing your chain.f file would also help to know which lines it is complaining about. But really, there is not enough information here to debug this.

[quote="graeme"]Well, something strange is going on. First, make sure to remove chain.f and/or chain.f90 before running make. This will clean up any preprocessed files that may exist from a previous compilation.

Then, if you still have problems, I would be interested to know which preprocessor and compiler you are using. Seeing your chain.f file would also help to know which lines it is complaining about. But really, there is not enough information here to debug this.[/quote]




Thanks for your help.

I "make clean" before compilation.I'm quite sure all preprocessed files are cleaned out.

the I ask many people in my lab,they didn't know which preprocessor and compiler we are using.

My preprocessor and compiler are come with IBM AiX 5.2,
I use makefile.sp2 when complaining.


thank you ~!

[quote="graeme"]Well, something strange is going on. First, make sure to remove chain.f and/or chain.f90 before running make. This will clean up any preprocessed files that may exist from a previous compilation.

Then, if you still have problems, I would be interested to know which preprocessor and compiler you are using. Seeing your chain.f file would also help to know which lines it is complaining about. But really, there is not enough information here to debug this.[/quote]
dear graeme:

I know it's a difficult problem to solve .

my C preprocessor is VisualAge C++

Fortran preprocessor is XL fortran for AIX


I couldn't get any thing for the chain.f

thanks for your help