| ²é¿´: 1777 | »Ø¸´: 6 | ||
fwang2011½ð³æ (СÓÐÃûÆø)
|
[ÇóÖú]
GAMESS: ERROR! THERE ARE NOT 5 OR 6 TRANS/ROT MODES
|
|
T/R= 7 EIGENVALUES= -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000016 0.0000000408 0.0000000535 -------- THE CAUSE OF THIS IS OFTEN CORRUPTION OF THE HESSIAN MATRIX AFTER MANY STEPS. THE FIX MAY BE AS SIMPLE AS RESTARTING THE COMPUTATION, OR MIGHT REQUIRE THAT YOU CONSIDER CHANGING THE COORDINATES BEING USED. ÊÔ¹ýÁËÊä³öËù½¨ÒéµÄ½â¾ö°ì·¨£¬µ«ÊǶ¼²»×àЧ¡£ÇëÎÊÈçºÎ½â¾ö£¿Ð»Ð»¡£ |
» ²ÂÄãϲ»¶
Comsol 6.0 ͰÄÚ·ÊÁϲúÈȲúʪ¹ý³ÌÄ£ÄâÇóÖú
ÒѾÓÐ1È˻ظ´
·Ö×Ó¶¯Á¦Ñ§ Plumed½Ì³ÌÇóÖú
ÒѾÓÐ0È˻ظ´
ÎïÀí»¯Ñ§ÂÛÎÄÈóÉ«/·ÒëÔõôÊÕ·Ñ?
ÒѾÓÐ233È˻ظ´
΢ÄÉhub£¬Î¢Äɼӹ¤µÄ±¦¿â
ÒѾÓÐ0È˻ظ´
Ñо¿ÉúѧÊõÐÂÈñ½±£üÄþ²¨Î¢ÄɲÄÁÏÑÐÌÖ»á²Î»á֪ͨ
ÒѾÓÐ2È˻ظ´
ÉêÇë2027Äê²ÄÁÏ/»¯Ñ§À಩ʿ
ÒѾÓÐ6È˻ظ´
΢Äɼӹ¤ÀïµÄ lift-off ¹¤ÒÕ
ÒѾÓÐ0È˻ظ´
ÇóÏà¹ØºÏ³ÉÌõ¼þ
ÒѾÓÐ12È˻ظ´
2027´º¼¾É격×Ô¼ö
ÒѾÓÐ6È˻ظ´
Çà»ùµÄ²ÄÁÏÇཷÃÇ£¬¿ÉÒÔ°Ñ˶ʿÁªÅàÉúËÍÎÒÕâÀҪÑжþÄÐÉú
ÒѾÓÐ63È˻ظ´
» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:
Éú̬ÖÐÐÄorÄÏÍÁËù£¿£¿
ÒѾÓÐ8È˻ظ´
¡¾Original¡¿help!is there any syntax error or sentence pattern not right or ....
ÒѾÓÐ10È˻ظ´
A³ÇÊÐor B³ÇÊÐ?
ÒѾÓÐ11È˻ظ´
¡¾ÇóÖú¡¿ÇëÎÊ2010Äê¹ØÓڵ绯ѧµÄ»áÒ飨¹ú¼Êor¹úÄÚ£©
ÒѾÓÐ17È˻ظ´
yflchx
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 19 (СѧÉú)
- ½ð±Ò: 986.1
- É¢½ð: 3140
- ºì»¨: 14
- Ìû×Ó: 591
- ÔÚÏß: 3090.2Сʱ
- ³æºÅ: 766553
- ×¢²á: 2009-05-09
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
¡ï ¡ï
gmy1990(½ð±Ò+2): 2011-11-22 23:07:22
gmy1990(½ð±Ò+2): 2011-11-22 23:07:22
|
µ÷Õû³õʼ¹¹ÐÍ£¬Èç¹ûÊÇÓÅ»¯¹ý¶É̬µÄ»°¡£ ½ö¹©²Î¿¼¡£ |
2Â¥2011-11-22 10:01:52
fwang2011
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1682.9
- ºì»¨: 1
- Ìû×Ó: 57
- ÔÚÏß: 21.7Сʱ
- ³æºÅ: 1356013
- ×¢²á: 2011-07-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
3Â¥2011-11-23 03:51:17
fwang2011
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1682.9
- ºì»¨: 1
- Ìû×Ó: 57
- ÔÚÏß: 21.7Сʱ
- ³æºÅ: 1356013
- ×¢²á: 2011-07-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
|
Update my problem description: when I was running GAMESS to optimize a structure, I got the following error message after the 1st evaluation of the energy (NSERCH: 0 E= -6040.5436348959 GRAD. MAX= 0.0062649 R.M.S.= 0.0002866 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP): ******************************************************************************* *** ERROR! THERE ARE NOT 5 OR 6 TRANS/ROT MODES NUM T/R= 7 EIGENVALUES= ...... THE CAUSE OF THIS IS OFTEN CORRUPTION OF THE HESSIAN MATRIX AFTER MANY STEPS. THE FIX MAY BE AS SIMPLE AS RESTARTING THE COMPUTATION, OR MIGHT REQUIRE THAT YOU CONSIDER CHANGING THE COORDINATES BEING USED. EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT ...... ******************************************************************************* I have tried both "to restart the computation" and "to change the coordinates", but neither of them works. Any suggestions? Thank you very much! |
» ±¾ÌûÒÑ»ñµÃµÄºì»¨£¨×îÐÂ10¶ä£©
4Â¥2011-11-23 06:46:53
yflchx
½ð³æ (ÕýʽдÊÖ)
- Ó¦Öú: 19 (СѧÉú)
- ½ð±Ò: 986.1
- É¢½ð: 3140
- ºì»¨: 14
- Ìû×Ó: 591
- ÔÚÏß: 3090.2Сʱ
- ³æºÅ: 766553
- ×¢²á: 2009-05-09
- ÐÔ±ð: GG
- רҵ: ÀíÂۺͼÆË㻯ѧ
5Â¥2011-11-23 08:08:40
pwzhou
Ìú¸Ëľ³æ (ÕýʽдÊÖ)
- QCÇ¿Ìû: 2
- Ó¦Öú: 51 (³õÖÐÉú)
- ½ð±Ò: 7551.4
- É¢½ð: 13
- ºì»¨: 14
- Ìû×Ó: 412
- ÔÚÏß: 316.9Сʱ
- ³æºÅ: 56225
- ×¢²á: 2005-01-07
- ÐÔ±ð: GG
- רҵ: »¯Ñ§¶¯Á¦Ñ§
6Â¥2011-11-23 11:00:37
fwang2011
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 1 (Ó×¶ùÔ°)
- ½ð±Ò: 1682.9
- ºì»¨: 1
- Ìû×Ó: 57
- ÔÚÏß: 21.7Сʱ
- ³æºÅ: 1356013
- ×¢²á: 2011-07-26
- ÐÔ±ð: GG
- רҵ: Äý¾Û̬ÎïÐÔ II £ºµç×ӽṹ
ËÍÏÊ»¨Ò»¶ä |
лл¡£ÎÒµÄÊäÈë¿ØÖÆ²ÎÊý£º ! File created by MacMolPlt 7.4.2 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=30 MULT=1 $END $SYSTEM TIMLIM=525600 MEMORY=9000000 $END $BASIS GBASIS=STO NGAUSS=3 $END $SCF DIRSCF=.TRUE. $END $STATPT OPTTOL=0.0005 NSTEP=2000 $END $DATA ÕýÔÚÊÔpwzhouµÄ·½·¨ |
7Â¥2011-11-23 13:22:52









»Ø¸´´ËÂ¥
20