| ²é¿´: 2815 | »Ø¸´: 5 | |||
| µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû | |||
molx79гæ (³õÈëÎÄ̳)
|
[ÇóÖú]
GAMESSÀïµÄLMOEDAÄÜÁ¿·Ö½â ÒÑÓÐ2È˲ÎÓë
|
||
|
¸÷λÀÏʦ£º Çë½Ì£Ç£Á£Í£Å£Ó£ÓÄÜÁ¿·Ö½âµÄÎÊÌâ¡£ÊäÈëÎļþÈçÏ£º $CONTRL SCFTYP=ROHF RUNTYP=eda ICHARG=0 ispher=1 mplevl=2 MULT=2 $end !$guess guess=hcore $end $BASIS GBASIS=acct $END $LMOEDA MATOM(1)=4 2 MCHARG(1)=0 0 MMULT(1)=1 2 $END $SCF DIIS=.t. SOSCF=.f. DIRSCF=.T. FDIFF=.F. NPUNCH=1 $END $scf maxdii=100 $end $SYSTEM TIMLIM=99999999 MWORDS=2000 memddi=2000 $END $DATA optimized by mp2/augt C1 s 16.0 -0.82750024 -0.01176011 0. O 8.0 -0.83843089 -0.73789333 -1.24947048 O 8.0 -0.83843089 -0.73789333 1.24947048 O 8.0 -0.98580862 1.42297685 0. s 16.0 2.02829772 0.11484364 0. H 1.0 2.08922207 -1.22565335 0. $end ÒÔÉÏÊÇ¿ª¿Ç²ã£¬³öÏÖµÄÎÊÌâÈçÏ£º ...... END OF ROHF CALCULATION ...... CPU 0: STEP CPU TIME= 88.95 TOTAL CPU TIME= 217.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 240.5 SECONDS, CPU UTILIZATION IS 90.36% SCF DID NOT CONVERGE...NO MPLEVL=2 CALCULATION EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Jan 15 15:27:44 2015 8984761 WORDS OF DYNAMIC MEMORY USED CPU 0: STEP CPU TIME= 0.00 TOTAL CPU TIME= 217.3 ( 3.6 MIN) TOTAL WALL CLOCK TIME= 240.5 SECONDS, CPU UTILIZATION IS 90.36% DDI Process 0: error code 911 ddikick.x: application process 0 quit unexpectedly. 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 16: terminated upon request. DDI Process 23: terminated upon request. ddikick.x: Sending kill signal to DDI processes. ddikick.x: Execution terminated due to error(s). unset echo ----- accounting info ----- Files used on the master node node7 were: -rw-rw-r-- 1 menglp menglp 1076 Jan 15 15:23 /tmp/gamesstmp_4725/SH.F05 -rw-rw-r-- 1 menglp menglp 294856 Jan 15 15:26 /tmp/gamesstmp_4725/SH.F09 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.001 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.002 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.003 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.004 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.005 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.006 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.007 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.008 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.009 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.010 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.011 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.012 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.013 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.014 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.015 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.016 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.017 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.018 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.019 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.020 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.021 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.022 -rw-rw-r-- 1 menglp menglp 0 Jan 15 15:24 /tmp/gamesstmp_4725/SH.F09.023 -rw-rw-r-- 1 menglp menglp 34126960 Jan 15 15:27 /tmp/gamesstmp_4725/SH.F10 ls: No match. ls: No match. ls: No match. Thu Jan 15 15:27:47 CST 2015 0.134u 0.131s 4:05.51 0.1% 0+0k 1368+240io 6pf+0w Èç¹ûËã±Õ¿Ç²ã¾ÍûÎÊÌâ¡£Çë´ó¼Ò´Í½Ì£¡ |
» ÊÕ¼±¾ÌûµÄÌÔÌûר¼ÍƼö
ÄÜÁ¿·Ö½â |
» ²ÂÄãϲ»¶
Çóµ÷¼Á£¬±¾¿Æ¼ª´ó£¬Ò»Ö¾Ô¸»ª¹¤339
ÒѾÓÐ2È˻ظ´
Òâ´óÀû²©ÂåÄáÑÇ´óѧÕÐÆ¸Ñо¿ÖúÀí2Ãû£¨2D²ÄÁÏ/ï®Àë×ÓÓëÄÆÀë×Óµç³Ø·½Ïò£©
ÒѾÓÐ1È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ300È˻ظ´
¹ØÓÚ̼Á¿×ӵ㿹¾úµÄÑо¿
ÒѾÓÐ15È˻ظ´
ÄÏ´ó»¯Ñ§µ÷¼Á
ÒѾÓÐ11È˻ظ´
0703µ÷¼Á
ÒѾÓÐ2È˻ظ´
1
ÒѾÓÐ20È˻ظ´
0703 µ÷¼Á
ÒѾÓÐ5È˻ظ´
Î÷ÄÏij211ÕÐ27½ì²©Ê¿
ÒѾÓÐ24È˻ظ´
´óÁ¬¹¤Òµ½ÜÇà/³¤½ÍŶÓ-ÉúÎïÖʲÄÁÏ-´¢ÄÜµç³Ø·½ÏòÕÐÊÕ2026¼¶²©Ê¿Éú
ÒѾÓÐ0È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
ÈçºÎÔÚGAMESSÊäÈëÎļþÖÐÖ¸¶¨Ä³¸öÔ×Ó´øµç£¿
ÒѾÓÐ7È˻ظ´
Gamess-NEDA½á¹ûÇóÖú...
ÒѾÓÐ7È˻ظ´
¡¾ÌÖÂÛ¡¿¸ß˹ÖеÄÄÜÁ¿·Ö½â
ÒѾÓÐ13È˻ظ´
beefly
ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)
µØ¹µÓÍÒ±Á¶×¨¼Ò
-

ר¼Ò¾Ñé: +458 - QCÇ¿Ìû: 12
- Ó¦Öú: 88 (³õÖÐÉú)
- ½ð±Ò: 13000.7
- É¢½ð: 27307
- ºì»¨: 300
- Ìû×Ó: 4672
- ÔÚÏß: 926.9Сʱ
- ³æºÅ: 408372
- ×¢²á: 2007-06-21
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
- ¹ÜϽ: ¼ÆËãÄ£Äâ

5Â¥2017-07-24 09:11:10
6868DSL
гæ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 586
- Ìû×Ó: 103
- ÔÚÏß: 153.8Сʱ
- ³æºÅ: 1848607
- ×¢²á: 2012-06-05
2Â¥2015-03-04 10:32:02
xiamiaoren
Ìú³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 304.6
- ºì»¨: 1
- Ìû×Ó: 119
- ÔÚÏß: 90Сʱ
- ³æºÅ: 1679348
- ×¢²á: 2012-03-10
- ÐÔ±ð: GG
- רҵ: ÉúÎïÎÞ»ú»¯Ñ§
3Â¥2015-12-11 21:27:26
›ÄÓð
Ìú³æ (³õÈëÎÄ̳)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 295
- Ìû×Ó: 3
- ÔÚÏß: 10.6Сʱ
- ³æºÅ: 2312278
- ×¢²á: 2013-03-02
4Â¥2015-12-17 11:07:34













»Ø¸´´ËÂ¥