line 1739"(f15.9,X,3i9,30f15.9)" in sh_mod.f90 ERROR “Fortran runtime error: Expected INTEGER for item 36 in formatted transfer, got REAL”
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张代
Dec 5, 2024, 9:29:17 PM12/5/24
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I'm using newtonx-2.6-b01 and gaussian16 C.01
I'm trying to run a non-adiabatic excited state dynamic simulation according to section 4 and 5 of the tutorial "https://gr.xjtu.edu.cn/c/document_library/get_file?folderId=2704407&name=DLFE-129821.pdf"
I successfully execute before section 5.4 "Running NEWTON-X: dynamics simulations".
After i submit "$NX/moldyn.pl > moldyn.log &" in TRAJ1, gaussian's SCF successfully converge. The program return error:
At line 1739 of file sh_mod.f90 (unit = 3, file = '../RESULTS/tprob')
Fortran runtime error: Expected INTEGER for item 36 in formatted transfer, got REAL
(f15.9,X,3i9,30f15.9)
The error occur when newtonx is trying to output "substep step state" to directory "RESULTS/tprob".
Has anyone had a similar problem?
Thank you for reading and appreciate any answers
I'm trying to run a non-adiabatic excited state dynamic simulation according to section 4 and 5 of the tutorial "https://gr.xjtu.edu.cn/c/document_library/get_file?folderId=2704407&name=DLFE-129821.pdf"
I successfully execute before section 5.4 "Running NEWTON-X: dynamics simulations".
After i submit "$NX/moldyn.pl > moldyn.log &" in TRAJ1, gaussian's SCF successfully converge. The program return error:
At line 1739 of file sh_mod.f90 (unit = 3, file = '../RESULTS/tprob')
Fortran runtime error: Expected INTEGER for item 36 in formatted transfer, got REAL
(f15.9,X,3i9,30f15.9)
The error occur when newtonx is trying to output "substep step state" to directory "RESULTS/tprob".
Has anyone had a similar problem?
Thank you for reading and appreciate any answers
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