[molpro-user] Restart possible?

[Dirk Bakowies]

Dear all,
   I have been running a CCSD(T) calculation on a fairly large system,
and the code went through most but not all CCSD iterations until the
machine for some reason crashed and/or was rebooted. I have not
saved any permanent files by FILE commands or similar (as normally
required for a restart as far as I understand), but scratch files
still seem to be available (see below for a full list). My question
is whether it would be possible to restart the calculation, and, if so,
how? The detailed question would be: are all required files likely to
be present (according to the list below), how would they have to be
referenced in the input (note that almost all files are split into
2GB pieces or smaller, so file endings may matter for proper
referencing), and can or should certain ones be deleted?

I have been using the standard precompiled Molpro 2009 binary
molprop_2009_1_Linux_x86_64_i8.exe with 4 cores, and the input
looks like shown below.

Thanks a lot,
Dirk Bakowies

#######################################################
***,Some title
MEMORY, <nmem>,M
geomtyp=xyz
geometry={
    <natoms>
Some other title
C,    -0.37898766,     1.16640408,    -3.94521002;
[further atoms added in same format]
}
set,charge=  0
BASIS
DEFAULT=VDZ
END
hf
ccsd(t)
---
#######################################################
List of SCRATCH files present that originate from that job:

eaf_T3100020001.TMP sf_T0400020001.TMP.0x008  sf_T0600020001.TMP.2x001
eaf_T3100020001.TMPx001   sf_T0400020001.TMP.0x009 sf_T0600020001.TMP.2x002
eaf_T3100020001.TMPx002   sf_T0400020001.TMP.0x010 sf_T0600020001.TMP.2x003
eaf_T3100020001.TMPx003   sf_T0400020001.TMP.0x011 sf_T0600020001.TMP.2x004
eaf_T3100020001.TMPx004   sf_T0400020001.TMP.0x012 sf_T0600020001.TMP.2x005
eaf_T3100020001.TMPx005   sf_T0400020001.TMP.0x013 sf_T0600020001.TMP.2x006
eaf_T3100020001.TMPx006   sf_T0400020001.TMP.0x014 sf_T0600020001.TMP.2x007
eaf_T3100020001.TMPx007   sf_T0400020001.TMP.0x015 sf_T0600020001.TMP.2x008
eaf_T3100020001.TMPx008   sf_T0400020001.TMP.0x016 sf_T0600020001.TMP.2x009
eaf_T3100020001.TMPx009   sf_T0400020001.TMP.0x017 sf_T0600020001.TMP.2x010
eaf_T3100020001.TMPx010   sf_T0400020001.TMP.0x018 sf_T0600020001.TMP.2x011
eaf_T3100020002.TMP       sf_T0400020001.TMP.0x019 sf_T0600020001.TMP.2x012
eaf_T3100020002.TMPx001   sf_T0400020001.TMP.0x020 sf_T0600020001.TMP.2x013
eaf_T3100020002.TMPx002   sf_T0400020001.TMP.0x021 sf_T0600020001.TMP.2x014
eaf_T3100020002.TMPx003   sf_T0400020001.TMP.0x022 sf_T0600020001.TMP.2x015
eaf_T3100020002.TMPx004   sf_T0400020001.TMP.0x023 sf_T0600020001.TMP.2x016
eaf_T3100020002.TMPx005   sf_T0400020001.TMP.0x024 sf_T0700020001.TMP.1
eaf_T3100020002.TMPx006   sf_T0400020001.TMP.0x025 sf_T0700020001.TMP.1x001
eaf_T3100020002.TMPx007   sf_T0400020001.TMP.0x026 sf_T0700020001.TMP.1x002
eaf_T3100020002.TMPx008   sf_T0400020001.TMP.0x027 sf_T0700020001.TMP.1x003
eaf_T3100020002.TMPx009   sf_T0400020001.TMP.0x028 sf_T0700020001.TMP.1x004
eaf_T3100020002.TMPx010   sf_T0400020001.TMP.0x029 sf_T0700020001.TMP.1x005
eaf_T3100020003.TMP       sf_T0400020001.TMP.0x030 sf_T0700020001.TMP.1x006
eaf_T3100020003.TMPx001   sf_T0400020001.TMP.0x031 sf_T0700020001.TMP.1x007
eaf_T3100020003.TMPx002   sf_T0400020001.TMP.0x032 sf_T0700020001.TMP.1x008
eaf_T3100020003.TMPx003   sf_T0400020001.TMP.0x033 sf_T0700020001.TMP.1x009
eaf_T3100020003.TMPx004   sf_T0400020001.TMP.0x034 sf_T0700020001.TMP.1x010
eaf_T3100020003.TMPx005   sf_T0400020001.TMP.0x035 sf_T0700020001.TMP.1x011
eaf_T3100020003.TMPx006   sf_T0400020001.TMP.0x036 sf_T0700020001.TMP.1x012
eaf_T3100020003.TMPx007   sf_T0400020001.TMP.0x037 sf_T0700020001.TMP.1x013
eaf_T3100020003.TMPx008   sf_T0400020001.TMP.0x038 sf_T0700020001.TMP.1x014
eaf_T3100020003.TMPx009   sf_T0400020001.TMP.0x039 sf_T0700020001.TMP.1x015
eaf_T3100020003.TMPx010   sf_T0400020001.TMP.0x040 sf_T0700020001.TMP.1x016
eaf_T3100020005.TMP       sf_T0400020001.TMP.0x041 sf_T0700020001.TMP.1x017
eaf_T3100020005.TMPx001   sf_T0400020001.TMP.0x042 sf_T0700020001.TMP.1x018
eaf_T3100020005.TMPx002   sf_T0400020001.TMP.0x043 sf_T0700020001.TMP.1x019
eaf_T3100020005.TMPx003   sf_T0400020001.TMP.0x044 sf_T0800020001.TMP.4
eaf_T3100020005.TMPx004   sf_T0400020001.TMP.0x045 sf_T0800020001.TMP.4x001
eaf_T3100020005.TMPx005   sf_T0400020001.TMP.0x046 sf_T0800020001.TMP.4x002
eaf_T3100020005.TMPx006   sf_T0400020001.TMP.0x047 sf_T0800020001.TMP.4x003
eaf_T3100020005.TMPx007   sf_T0400020001.TMP.0x048 sf_T0800020001.TMP.4x004
eaf_T3100020005.TMPx008   sf_T0500020001.TMP.3 sf_T0800020001.TMP.4x005
eaf_T3100020005.TMPx009   sf_T0500020001.TMP.3x001 sf_T0800020001.TMP.4x006
eaf_T3100020005.TMPx010   sf_T0500020001.TMP.3x002 sf_T0800020001.TMP.4x007
sf_T0400020001.TMP.0      sf_T0500020001.TMP.3x003 sf_T0800020001.TMP.4x008
sf_T0400020001.TMP.0x001  sf_T0500020001.TMP.3x004 sf_T0800020001.TMP.4x009
sf_T0400020001.TMP.0x002  sf_T0500020001.TMP.3x005 sf_T0800020001.TMP.4x010
sf_T0400020001.TMP.0x003  sf_T0500020001.TMP.3x006 sf_T0800020001.TMP.4x011
sf_T0400020001.TMP.0x004  sf_T0500020001.TMP.3x007 sf_T0800020001.TMP.4x012
sf_T0400020001.TMP.0x005  sf_T0500020001.TMP.3x008 sf_T0800020001.TMP.4x013
sf_T0400020001.TMP.0x006  sf_T0500020001.TMP.3x009
sf_T0400020001.TMP.0x007  sf_T0600020001.TMP.2