Negative record length error?

[Connor Briggs]

I've been getting a weird error occasionally when I restart a job that states "negative record length error. Fatal restart error." It seems to only happen when I use RKS. Here's an example of what I'm doing. To start, here's the initial input.

water.inp:

angstrom

geometry={

O

H 1 1.0

H 1 1.0 2 104.5

}

basis=6-311g

file,1,test_1

file,2,test_2

{rks,b3lyp}

{optg}

{frequencies}

This is run with the -I and -W flags so that I save the two files. Then, I modify the input file and get the following output file.

Nodes     nprocs
b5-19        7
Distribution of processes:   nprocs(total)=    8   nprocs(compute)=    7   nprocs(helper)=    1
GA implementation: MPI file
GA implementation (serial work in mppx): MPI file

Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
default implementation of scratch files=sf   


Variables initialized (1042), CPU time= 0.01 sec
angstrom
geometry = {
    3
 RKS-SCF000/6-311G  ENERGY=-76.37882324
 O          0.0000000000        0.0000000000       -0.0629932307
 H          0.0000000000        0.7911203622        0.4999572871
 H          0.0000000000       -0.7911203622        0.4999572871
}
 
basis=6-311g
 
file,1,test_1
file,2,test_2
restart
 
{rks,b3lyp}
{frequencies,readh=5300.2,readf=5400.2}
Commands initialized (847), CPU time= 0.01 sec, 718 directives.
Default parameters read. Elapsed time= 0.16 sec

Checking input...
Passed
1


                                        ***  PROGRAM SYSTEM MOLPRO  ***
                                      Copyright, TTI GmbH Stuttgart, 2015
                                   Version 2024.1 linked Mon Jun 17 05:35:03 2024


**********************************************************************************************************************************
LABEL *                                                                                                                                                                  
 64 bit mpp version                                                                     DATE: 22-Oct-25          TIME: 13:39:32   
**********************************************************************************************************************************

SHA1:             0134236b472f03f1f5189f93707d8671e415b05c
**********************************************************************************************************************************

Memory per process:       323 MW
Total memory per node:   2261 MW

GA preallocation disabled
GA check disabled

Variable memory set to 323.0 MW

ZUNIT=ANG


Geometry recognized as XYZ

SETTING BASIS          =    6-311G


Permanent file  1  test_1   assigned.  Implementation=df    Size= 28.81 MB
Permanent file  2  test_2   assigned.  Implementation=df    Size= 12.09 MB

PROGRAM * RESTART  

Negative record length. Fatal restart error

GLOBAL ERROR Taprea on processor   0                                          

It doesn't do this when I run MP2, only when I run DFT.

[peterso...@gmail.com]

Hi,

 

In general the file commands should always be the first ones at the top just below any memory directive.  Also, there is generally never a reason to save molpro file 1.

 

Regards,  -Kirk

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