本帖最后由 lluo2011 于 2015-12-3 11:03 编辑
各位老师好。请教一个关于Molcas v8.0.的计算的问题。 这里是计算CASSCF(3,3)的input文件(Cu3anion1cas7.input),体系有65个原子
&GATEWAY
Title=Cu3anion1cas7
Coord=Cu3.xyz
Group=C1
Basis=ANO-RCC-VDZP
&SEWARD
CHOLESKY
&SCF
UHF
CHARGE=-1
SPIN=2
&RASSCF
Title=TheCASSCF energy of comp2 with C1 symmetry
NACTEL=30 0
RAS2=3
&CASPT2
MAXITER
20
MULTISTATE
1 1
IPEASHIFT
0.1
End otinput
用的脚本是
#!/bin/bash
###Job name
#PBS-N Cu3anion1cas7
#PBS-S /bin/bash
#PBS-j oe
#PBS-l nodes=1:ppn=20
#PBS-l walltime=2400:00:00
#PBS -V
#PBS-q dpool2
cat"$PBS_NODEFILE"
cd$PBS_O_WORKDIR
exportMOLCAS_CPUS=20
exportMOLCAS_MEM=2600
exportMOLCAS_MOLDEN=ON
exportProject=Cu3anion1cas7
exportWorkDir=/state/partition1/Cu3anion1cas7.work
mkdir$WorkDir 2>/dev/null
ulimit-s unlimited
ulimit-l unlimited
molcas-f Cu3anion1cas7.input
但在log文件中,算到RASSCF时计算出错。
MOLCASexecuting module RASSCF with 2600 MB of memory
at 03:59:38 ThuDec 3 2015
Parallelrun using 20 nodes, running replicate-data mode
********************ERROR *********************
###############################################################################
###############################################################################
### ###
### ###
### No such wave function. ###
### ###
### ###
###############################################################################
###############################################################################
Thefollowing combined specifications are wrong.
Nr ofactive electrons NACTEL= 3
Nr ofactive orbitals NAC= 3
Spindegeneracy ISPIN= 3
Therecan be no such wave function.
************************************************
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
MOLCASerror: Terminating!, code = 112
---Stop Module: rasscf at Thu Dec 3 04:01:52 2015 /rc=_INPUT_ERROR_ ---
---Module rasscf spent 2 minutes and 15 seconds
User input error
...............................................................................
...............................................................................
.....Sorry to interrupt the festivities, Dave, but I think we've got aproblem.
.....It can only be attributable to humanerror................................
...............................................................................
Non-zeroreturn code - check program input/output
---Stop Module: auto at Thu Dec 3 04:02:03 2015 /rc=_INPUT_ERROR_ ---
---Module auto spent 18 hours and 29 minutes
用的服务器内存是64G,20核的。
请问一下,是什么原因呢?谢谢您
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