Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1
Dear Gavin and Hitoshi, Thanks a lot for the information, which is quite helpful. Best, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ## On 8/30/19, 12:27 AM, "Wien on behalf of Hitoshi TAKAMURA" wrote: FYI, libxc can be pulled from GitLab as you may know. See the following URL in detail: https://gitlab.com/libxc/libxc -- Hitoshi Takamura Tohoku Univ., Japan > 2019/08/30 15:11、Gavin Abo のメール: > > Yes, for serial build, the third line could be empty as > > parallel: > > Regarding libxc, that is library that gives you access to many more functionals that you can use with WIEN2k. There are 400 of them according to [ https://doi.org/10.1016/j.softx.2017.11.002 ]. > > The libxc website [ http://www.tddft.org/programs/Libxc ] appears to be not working right now. However, look on it for its list of functionals when it is working again. > > Also, some of the libxc information in the WIEN2k 19.1 usersguide can be found in section "7.1.3 Input" on page 120 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. > > On 8/29/2019 10:08 PM, Zhu, Jianxin wrote: >> Hi Gavin, >> >> Thanks for the suggestion. >> I tried your way (by removing both WIEN2k_INSTALLDATE and WIEN2k_COMPILER all together), and it indeed works fine. >> On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines as you mentioned (except that an empty value for the third line for a serial build). >> >> In the thread [1], what purpose the libxc is used for? >> >> Best, >> >> Jianxin >> >> # >> Jian-Xin Zhu, Ph.D >> Theoretical Division, MS B262 >> Los Alamos National Laboratory >> Los Alamos, New Mexico 87545 >> Phone: (505) 667 2363 (T-4); >> (505) 667 6602 (CINT) >> Fax: (505) 665 4063 >> Email: jxzhu.at.lanl.gov >> URL: http://cint.lanl.gov >> ## >> >> On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" wrote: >> >> The WIEN2k_COMPILER should not have to preexist before running >> siteconfig_lapw. Actually, it should be created the first time you run >> siteconfig_lapw, but it is not generated again after that. However, >> WIEN2k_INSTALLDATE must not exist when it is run for the first time. It >> was mention before that WIEN2k_INSTALLDATE needs to be removed to have >> that behavior [1]. >> Perhaps siteconfig_lapw was ran once but it died or killed prematurely >> creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or >> maybe WIEN2k_COMPILER was created but something caused it to disappear >> from the system. >> Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the >> preferred way of getting WIEN2k_COMPILER. >> The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: >> fortran:ifort >> c:icc >> parallel:mpiifort >> Do you have the three lines in the file you used from WIEN2k 18.2? If >> so, I would expect that to work too without any problems. >> [1] >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html >> On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: >> > Hello, >> > >> > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. >> > During the specification of compilers, I encountered the problem >> > >> > sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or directory >> > >> > It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing. >> > As such, I copied WIEN2k_COMPILER from an earlier wien2k version. >> > I hope it will not cause side effects. >> > >> > Thanks, >> > >> > Jianxin >> > >> > # >> > Jian-Xin Zhu, Ph.D >> > Theoretical Division, MS B262 >> > Los Alamos National Laboratory >> > Los Alamos, New Mexico 87545 >> > Phone: (505) 667 2363 (T-4); >> > (505) 667 6602 (CINT) >> > Fax: (505) 665 4063 >> > Email: jxzhu.at.lanl.gov >> > URL: http://cint.lanl.gov >> > ## > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at:
Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1
FYI, libxc can be pulled from GitLab as you may know. See the following URL in detail: https://gitlab.com/libxc/libxc -- Hitoshi Takamura Tohoku Univ., Japan > 2019/08/30 15:11、Gavin Abo のメール: > > Yes, for serial build, the third line could be empty as > > parallel: > > Regarding libxc, that is library that gives you access to many more > functionals that you can use with WIEN2k. There are 400 of them according to > [ https://doi.org/10.1016/j.softx.2017.11.002 ]. > > The libxc website [ http://www.tddft.org/programs/Libxc ] appears to be not > working right now. However, look on it for its list of functionals when it > is working again. > > Also, some of the libxc information in the WIEN2k 19.1 usersguide can be > found in section "7.1.3 Input" on page 120 [ > http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. > > On 8/29/2019 10:08 PM, Zhu, Jianxin wrote: >> Hi Gavin, >> >> Thanks for the suggestion. >> I tried your way (by removing both WIEN2k_INSTALLDATE and WIEN2k_COMPILER >> all together), and it indeed works fine. >> On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines >> as you mentioned (except that an empty value for the third line for a serial >> build). >> >> In the thread [1], what purpose the libxc is used for? >> >> Best, >> >> Jianxin >> >> # >> Jian-Xin Zhu, Ph.D >> Theoretical Division, MS B262 >> Los Alamos National Laboratory >> Los Alamos, New Mexico 87545 >> Phone: (505) 667 2363 (T-4); >> (505) 667 6602 (CINT) >> Fax: (505) 665 4063 >> Email: jxzhu.at.lanl.gov >> URL: http://cint.lanl.gov >> ## >> >> On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" >> >> wrote: >> >> The WIEN2k_COMPILER should not have to preexist before running >> siteconfig_lapw. Actually, it should be created the first time you run >> siteconfig_lapw, but it is not generated again after that. However, >> WIEN2k_INSTALLDATE must not exist when it is run for the first time. It >> was mention before that WIEN2k_INSTALLDATE needs to be removed to have >> that behavior [1]. >> Perhaps siteconfig_lapw was ran once but it died or killed >> prematurely >> creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or >> maybe WIEN2k_COMPILER was created but something caused it to disappear >> from the system. >> Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely >> the >> preferred way of getting WIEN2k_COMPILER. >> The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: >> fortran:ifort >> c:icc >> parallel:mpiifort >> Do you have the three lines in the file you used from WIEN2k 18.2? >> If >> so, I would expect that to work too without any problems. >> [1] >> >> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html >> On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: >> > Hello, >> > >> > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. >> > During the specification of compilers, I encountered the problem >> > >> > sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or >> directory >> > >> > It seems that this WIEN2k_COMPILER should pre-exist in the directory >> but is missing. >> > As such, I copied WIEN2k_COMPILER from an earlier wien2k version. >> > I hope it will not cause side effects. >> > >> > Thanks, >> > >> > Jianxin >> > >> > # >> > Jian-Xin Zhu, Ph.D >> > Theoretical Division, MS B262 >> > Los Alamos National Laboratory >> > Los Alamos, New Mexico 87545 >> > Phone: (505) 667 2363 (T-4); >> > (505) 667 6602 (CINT) >> > Fax: (505) 665 4063 >> > Email: jxzhu.at.lanl.gov >> > URL: http://cint.lanl.gov >> > ## > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1
Yes, for serial build, the third line could be empty as parallel: Regarding libxc, that is library that gives you access to many more functionals that you can use with WIEN2k. There are 400 of them according to [ https://doi.org/10.1016/j.softx.2017.11.002 ]. The libxc website [ http://www.tddft.org/programs/Libxc ] appears to be not working right now. However, look on it for its list of functionals when it is working again. Also, some of the libxc information in the WIEN2k 19.1 usersguide can be found in section "7.1.3 Input" on page 120 [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. On 8/29/2019 10:08 PM, Zhu, Jianxin wrote: Hi Gavin, Thanks for the suggestion. I tried your way (by removing both WIEN2k_INSTALLDATE and WIEN2k_COMPILER all together), and it indeed works fine. On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines as you mentioned (except that an empty value for the third line for a serial build). In the thread [1], what purpose the libxc is used for? Best, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ## On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" wrote: The WIEN2k_COMPILER should not have to preexist before running siteconfig_lapw. Actually, it should be created the first time you run siteconfig_lapw, but it is not generated again after that. However, WIEN2k_INSTALLDATE must not exist when it is run for the first time. It was mention before that WIEN2k_INSTALLDATE needs to be removed to have that behavior [1]. Perhaps siteconfig_lapw was ran once but it died or killed prematurely creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or maybe WIEN2k_COMPILER was created but something caused it to disappear from the system. Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the preferred way of getting WIEN2k_COMPILER. The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: fortran:ifort c:icc parallel:mpiifort Do you have the three lines in the file you used from WIEN2k 18.2? If so, I would expect that to work too without any problems. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: > Hello, > > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. > During the specification of compilers, I encountered the problem > > sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or directory > > It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing. > As such, I copied WIEN2k_COMPILER from an earlier wien2k version. > I hope it will not cause side effects. > > Thanks, > > Jianxin > > # > Jian-Xin Zhu, Ph.D > Theoretical Division, MS B262 > Los Alamos National Laboratory > Los Alamos, New Mexico 87545 > Phone: (505) 667 2363 (T-4); > (505) 667 6602 (CINT) > Fax: (505) 665 4063 > Email: jxzhu.at.lanl.gov > URL: http://cint.lanl.gov > ## ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1
Hi Gavin, Thanks for the suggestion. I tried your way (by removing both WIEN2k_INSTALLDATE and WIEN2k_COMPILER all together), and it indeed works fine. On the other hand, the WIEN2k_COMPILER from 18.2 has the similar three lines as you mentioned (except that an empty value for the third line for a serial build). In the thread [1], what purpose the libxc is used for? Best, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ## On 8/29/19, 8:05 PM, "Wien on behalf of Gavin Abo" wrote: The WIEN2k_COMPILER should not have to preexist before running siteconfig_lapw. Actually, it should be created the first time you run siteconfig_lapw, but it is not generated again after that. However, WIEN2k_INSTALLDATE must not exist when it is run for the first time. It was mention before that WIEN2k_INSTALLDATE needs to be removed to have that behavior [1]. Perhaps siteconfig_lapw was ran once but it died or killed prematurely creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or maybe WIEN2k_COMPILER was created but something caused it to disappear from the system. Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the preferred way of getting WIEN2k_COMPILER. The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: fortran:ifort c:icc parallel:mpiifort Do you have the three lines in the file you used from WIEN2k 18.2? If so, I would expect that to work too without any problems. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: > Hello, > > I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. > During the specification of compilers, I encountered the problem > > sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or directory > > It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing. > As such, I copied WIEN2k_COMPILER from an earlier wien2k version. > I hope it will not cause side effects. > > Thanks, > > Jianxin > > # > Jian-Xin Zhu, Ph.D > Theoretical Division, MS B262 > Los Alamos National Laboratory > Los Alamos, New Mexico 87545 > Phone: (505) 667 2363 (T-4); > (505) 667 6602 (CINT) > Fax: (505) 665 4063 > Email: jxzhu.at.lanl.gov > URL: http://cint.lanl.gov > ## ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] WIEN2k_COMPILER issue with WIEN2k 19.1
The WIEN2k_COMPILER should not have to preexist before running siteconfig_lapw. Actually, it should be created the first time you run siteconfig_lapw, but it is not generated again after that. However, WIEN2k_INSTALLDATE must not exist when it is run for the first time. It was mention before that WIEN2k_INSTALLDATE needs to be removed to have that behavior [1]. Perhaps siteconfig_lapw was ran once but it died or killed prematurely creating WIEN2k_INSTALLDATE but not yet creating WIEN2k_COMPILER or maybe WIEN2k_COMPILER was created but something caused it to disappear from the system. Deleting WIEN2k_INSTALLDATE and rerunning siteconfig_lapw is likely the preferred way of getting WIEN2k_COMPILER. The WIEN2k_COMPILER I have for WIEN2k 19.1 contains three lines: fortran:ifort c:icc parallel:mpiifort Do you have the three lines in the file you used from WIEN2k 18.2? If so, I would expect that to work too without any problems. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html On 8/29/2019 9:19 AM, Zhu, Jianxin wrote: Hello, I downloaded WIEN2k 19.1 and executed ./siteconfig_lapw. During the specification of compilers, I encountered the problem sed: can't read /wien2k.19.1/WIEN2k_COMPILER: No such file or directory It seems that this WIEN2k_COMPILER should pre-exist in the directory but is missing. As such, I copied WIEN2k_COMPILER from an earlier wien2k version. I hope it will not cause side effects. Thanks, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email: jxzhu.at.lanl.gov URL: http://cint.lanl.gov ## ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
