标题: 一个关于Gamess EDA任务报错的请教 [打印本页] 作者Author: JiaqiZhu 时间: 2019-2-28 16:04 标题: 一个关于Gamess EDA任务报错的请教 运行一个EDA分析，结果报了错。出错及最后一步运算如下所示。文件再Linux上运行，安装无误，之前也自己提交过一个比较小的EDA任务作为测试，运行无误。
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R-M06 SCF CALCULATION
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DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 5.00E-03 (SWOFF IN $DFT)
DFT IS SWITCHED OFF, PERFORMING PURE SCF UNTIL SWOFF THRESHOLD IS REACHED.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR
1 0 0 -240.3164877399 -240.3164877399************** 1.005188454
* * * INITIATING DIIS PROCEDURE * * *
2 1 0 -214.5007602005 25.8157275394************** 0.416356665
3 2 0 -256.7095152768 -42.2087550763 65.044098957 0.543886859
4 3 0 -308.1441074976 -51.4345922208 4.654243595 0.536188350
5 4 0 -320.9623674181 -12.8182599205 3.170214668 0.303534115
36273812 WORDS OF DYNAMIC MEMORY USED
CPU 0: STEP CPU TIME= 204.94 TOTAL CPU TIME= 1571.2 ( 26.2 MIN)
TOTAL WALL CLOCK TIME= 13795.7 SECONDS, CPU UTILIZATION IS 11.39%
ddikick.x: application process 0 quit unexpectedly.
PRD: NODE 1 ENCOUNTERED UNEXPECTED END OF FILE READING UNIT 8
PRD: NODE 3 ENCOUNTERED UNEXPECTED END OF FILE READING UNIT 8
PRD: NODE 2 ENCOUNTERED UNEXPECTED END OF FILE READING UNIT 8
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
Linux界面出现这样的报错信息：
calc54 tmp/gamess% cp N4.inp /home/XXX/tmp/scr/tmp/N4.F05
unset echo
/home/XXX/tmp/gamess/ddikick.x /home/XXX/tmp/gamess/gamess.18.x N4 -ddi 1 4 calc54:cpus=4 -scr /home/XXX/tmp/scr/tmp
DDI Process 0: error code 911
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 1: terminated upon request.
DDI Process 3: terminated upon request.
DDI Process 2: terminated upon request.
unset echo
ls: No match.
ls: No match.
ls: No match.
尝试了一下还是不行，在最后几行出现了：
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
* * * INITIATING DIIS PROCEDURE * * *
8 7 0 -329.0729303315 -1.9240686992 0.989781596 0.074361510
9 8 0 -329.1383440946 -0.0654137631 0.266904481 0.007403299
10 9 0 -329.1377717674 0.0005723272 0.150993710 0.008661327
11 10 0 -329.1405155949 -0.0027438275 0.042800739 0.001701400
12 11 0 -329.1406378081 -0.0001222132 0.009000524 0.000203222
PRD: NODE 0 ENCOUNTERED UNEXPECTED END OF FILE READING UNIT 8
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Mar 1 13:57:27 2019
352430961 WORDS OF DYNAMIC MEMORY USED
STEP CPU TIME = 118.84 TOTAL CPU TIME = 15281.9 ( 254.7 MIN)
TOTAL WALL CLOCK TIME= 62081.3 SECONDS, CPU UTILIZATION IS 24.62%
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
这样的信息（已经去了溶剂化的）作者Author: btm 时间: 2023-4-28 17:23