Activity for Kalok Ho
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Kalok Ho posted a comment on discussion Open Discussion
Dear Dr. Struan, Sorry for the late reply. I would like to thank you again for your patience in helping me solve my confusion. I have checked your modified file and reproduced it. In addition, you mentioned that there may be an internal rotor in it. I have also carefully checked the Gaussian output file to make sure that it is a transformation of the configuration. In addition to the reaction pathways I uploaded, there were other calculations that had the same problem. After checking them, I realised...
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Dear Struan, Thank you so much for your response!
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Dear all, best wish for u! Recently, i had met a problem that “The total number of independent species is greater than the number of unique reactions - the system is under specified.This may be because two independent sets of reactions are being defined in one system.” it may because i have two barrierless reactions, but idont know how to deal with it though i had look for others paper( didnt mention about, sad) What is the best way to properly consider both pathways and get a branching ratio? Thanks...
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another tries
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another tries
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Dear all, I have recently calculated the rate coefficients for Irreversible exchange reactions with transition state structures by mesmer.（excess+deficient--TS-->sink+sink） In the output file, Canonical (high pressure) rate coefficients are calculated normally, but Bartis-Widom Phenomenological Rate Coefficients and species/time profiles are shown as “nan”. I tried my best to see if anything is wrong, but I failed all the day. I couldn't find a good solution , so I came to ask a question. Sorry for...
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Dear Struan, Thank you for your patient and detailed reply. After receiving the file, I pondered it and ran it again and got good results. After clearing up some confusion, I will modify my other files further. Looking forward to the release of the new version! Thanks again for your help! (^-^) Best regards, Kalok
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Dear Struan, Thank you for your patient and detailed reply. After receiving the file, I pondered it and ran it again and got good results. After clearing up some confusion, I will modify my file further. Looking forward to the release of the new version! Thanks again for your help! (^-^) Best regards, Kalok
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Dear Struan, Thank you for your patient and detailed reply. After receiving the file, I pondered it and ran it again and got good results. After clearing up some confusion, I will modify my file further. Thanks again for your help! (^-^) Best regards, Kalok
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In addition, I am running it on my personal computer with 32G of RAM, but mesmer does not seem to take up much memory when running, no more than 1.2G. as well as almost 10% CPU utilization/
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Dear Struan, Thank you for your reply and concern. Here is the input file and logfile.It just stopped running. With regards, Kalok
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Dear Struan, Thank you for your reply and concern. Here is the input file and logfile.It just stopped running. With regards, Kalok
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here is input file
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Dear all, I am new to MESMER too. I set up an input file but it cant run. In the output file, the prompt is as follows： “Matrix allocation failed for matrix of size 4448Rank 0: FUNCTION: Matrix allocation failed.” Is this a problem of insufficient memory allocation? I tried my best to see if there was a setting for memory usage, but I couldn't find it. Due to my poor programming knowledge, I couldn't find a good solution online, so I came to ask a question. Sorry for taking up your time. Thanks a...
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