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输入文件为
> EXPORT TINKER=$MOLCAS/tinker/bin
> COPY $CurrDir/$Project.xyz $WorkDir/$Project.xyz
> COPY $CurrDir/$Project.key $WorkDir/$Project.key
&Gateway
Tinker
Basis = STO-3G
Group = Nosym
&Seward
&Espf
External = Tinker
LAMorok
环境变量为
export TINKER=/public/home/OpenMolcas-24.02/build/tinker/bin
export MOLCAS_WORKDIR=/public/home/OpenMolcas-24.02/scratch
export MOLCAS_MEM=32Gb
export MOLCAS=/public/home/OpenMolcas-24.02/build
export PATH=$MOLCAS/bin:$PATH
export MOLCAS_PRINT=3
export MOLCAS_NPROCS=1
export OMP_NUM_THREADS=24
export MOLCAS_KEEP_WORKDIR=NO
输出文件为
This run of MOLCAS is using the pymolcas driver
OPE
OPE NMOL CASOP ENMOLC A SO
OPE NMOLC AS OP EN MO LC AS OP
OPENM OL CA SO PE NM OL CA SOP EN
OP EN MO LC AS OP ENMOL CASO PENMOL
OP EN MO LC AS OP EN MO LC ASO
OP E NMOL C AS OP EN MO LC AS OP
OP E NMO LC AS OPEN MO LCASOP EN M
O PEN MO LCA SO
OPE NMO L CAS OP
OPENMOL CASOP ENMOL CASOPE
OPENMOLCA SOPENMOLCASOPEN MOLCASOPE
OPENMOLCAS OP EN MOL CAS
OPENMOLCAS OP ENM O LCA
OPENMOLCAS OPEN MOLCASO P E NMO
OPENMOLCAS OP E N MOL
OPENMOLCA SO PENM O L CAS OPEN MO LCAS
OPENMOLCA SOP ENM O L CAS OP EN MOLC AS O
OPENMOLCA SOPE NM O LCA S OP EN MO
OPENMOLC AS O PEN M OL CA SOPE
OPENMO LCASOPE NMOL C ASO P ENMOLC AS
OPE NMO LCA SO P E NM OL CA SO PE N MO
OPENMOLCA SOPE NMO LCAS O P ENMO
OPENMOLCASOPENMOLCASOPENMOLCASOPENMOLCA
OPENMOLCASOPENMOLCASOPENMOLCASOPE
OPENMOLCASOPENMOLCASOPENM
OPENMOLCASOPENMOLCA version: o0be5c56597d06f ?
OPENMOLCASO
OPE tag:
OpenMolcas is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License version 2.1.
OpenMolcas is distributed in the hope that it will be useful, but it
is provided "as is" and without any express or implied warranties.
For more details see the full text of the license in the file
LICENSE or in <http://www.gnu.org/licenses/>.
Copyright (C) The OpenMolcas Authors
For the author list and the recommended citation,
consult the file CONTRIBUTORS.md
*************************************************
* pymolcas version py2.28 *
* build c4a6d18ded8cb6cad61d2372a9abd97c *
* (after the EMIL interpreter by V. Veryazov) *
*************************************************
configuration info
------------------
Host name: admin (Linux)
C Compiler ID: Intel
C flags: -std=gnu99 -gcc-sys -qopenmp
Fortran Compiler ID: Intel
Fortran flags: -fpp -i8 -heap-arrays -qopenmp
Definitions: _MOLCAS_;_I8_;_LINUX_
Parallel: OFF (GA=OFF)
-------------------------------------------------------------------------------
|
| Project: in
| Submitted from: /public/home/wjh/test/openmolcas/1
| Scratch area: /public/home/OpenMolcas-24.02/scratch/in
| Save outputs to: /public/home/wjh/test/openmolcas/1
| Molcas: /public/home/OpenMolcas-24.02/build
|
| Scratch area is empty (for the master process)
|
| MOLCAS_DRIVER = /public/home/OpenMolcas-24.02/build/bin/pymolcas
| MOLCAS_KEEP_WORKDIR = NO
| MOLCAS_NPROCS = 24
| MOLCAS_PRINT = 3
| MOLCAS_SOURCE = /public/home/OpenMolcas-24.02
| MOLCAS_STRUCTURE = 0
|
-------------------------------------------------------------------------------
++ --------- Input file ---------
>>> EXPORT TINKER = $MOLCAS/tinker/bin
>>> COPY $CurrDir/$Project.xyz $WorkDir/$Project.xyz
>>> COPY $CurrDir/$Project.key $WorkDir/$Project.key
&GATEWAY
Tinker
Basis = STO-3G
Group = Nosym
&SEWARD
&ESPF
External = Tinker
LAMorok
-- ----------------------------------
>>> EXPORT TINKER = /public/home/OpenMolcas-24.02/build/tinker/bin
>>> COPY /public/home/wjh/test/openmolcas/1/in.xyz /public/home/OpenMolcas-24.02/scratch/in/in.xyz
>>> COPY /public/home/wjh/test/openmolcas/1/in.key /public/home/OpenMolcas-24.02/scratch/in/in.key
--- Start Module: gateway at Thu May 23 00:49:42 2024 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&GATEWAY
only a single process is used
available to each process: 32 GB of memory, 1 thread
pid: 30563
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
TINKER keyword found, run
/public/home/OpenMolcas-24.02/build/tinker/bin/tkr2qm_s in.xyz>in.Tinke
r.log
###############################################################################
###############################################################################
### ###
### ###
### ERROR: RdCtl_Seward: Tinker call terminated abnormally ###
### ###
### ###
###############################################################################
###############################################################################
--- Stop Module: gateway at Thu May 23 00:49:43 2024 /rc=_RC_FLOATING_EXCEPTION_ ---
.############################.
.# Floating point exception #.
.############################.
Timing: Wall=0.64 User=0.04 System=0.06
***************************************************************************
*** WorkDir at /public/home/OpenMolcas-24.02/scratch/in removed ***
***************************************************************************
slurm报错信息为：
At line 91 of file readxyz.f
Internal Error: get_unit(): Bad internal unit KIND
[ process 0]: xquit (rc = 128): _INTERNAL_ERROR_
abort:
|
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发表于 Post on 2024-5-23 01:06:14
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