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本人在树莓派64位ubuntu server19.04LTS上用gfortran按照Sobereva老师的方法http://sobereva.com/193编译GAMESSS2019 R2 September，确定编译成功
在进行测试时有几个文件没有通过，我看了一下log总结了一下错误，然而我也是第一次用GAMESSS，这些错误不知道怎么解决，log已经上传到附件
05 (并行错误)
ONLY THE GRADIENTS FOR CITYP=CIS RUN IN PARALLEL.
* * * ERROR * * *
YOUR RUNTYP=GRADIENT REQUIRES NUCLEAR GRADIENTS,
WHICH ARE NOT AVAILABLE ANALYTICALLY (SEE ABOVE).
IF THE NUMBER OF SYMMETRY UNIQUE ATOMS IS RATHER SMALL,
YOU MIGHT CONSIDER NUMERICAL DERIVATIVES:
$CONTRL NUMGRD=.T. $END
YOU MUST EXPLICITLY ASK FOR THIS OPTION BECAUSE IT IS SO TIME CONSUMING.
32 (并行错误)
ERROR: ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL
ALL OTHER CCTYP CALCULATIONS MUST RUN ON A SINGLE CPU,
WITH $SYSTEM SETTING PARALL=.FALSE. AND WITH NO MEMDDI.
39 (不懂)
*** ERROR *** INCORRECT USE OF RUNTYP=TDHFX
THE EXTENDED TDHF PACKAGE IS NOT ENABLED FOR
A. USE OF ANY SCFTYP OTHER THAN -RHF-,
B. TREATMENT OF CORRELATION (NO DFT, MP2, CC, OR CI),
C. OR PARALLEL EXECUTION
42 (语法错误)
ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION
YOUR $CONTRL INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE.
45 (并行错误)
ONLY CCTYP=CCSD OR CCTYP=CCSD(T) CAN RUN IN PARALLEL.
ALL OTHER CCTYP CALCULATIONS MUST RUN ON A SINGLE CPU,
WITH $SYSTEM SETTING PARALL=.FALSE. AND WITH NO MEMDDI.
46 (语法错误)
ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION
YOUR $CONTRL INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE.
47 (语法错误)
ERROR: ROHF'S CCTYP MUST BE CCSD OR CR-CCL, WITH SERIAL EXECUTION
YOUR $CONTRL INPUT HAS AT LEAST ONE SPELLING OR LOGIC MISTAKE.
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log.zip
33.05 KB, 下载次数 Times of downloads: 0
错误的log
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发表于 Post on 2020-5-14 11:19:09
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楼主 Author
发表于 Post on 2020-5-14 14:45:26