Use device 0 as 0th gpu Startfile from command line: start.olestra *********************************************************** * TeraChem v1.93P-Dev * * Hg Version: a4fef561d31d * * Development Version * * Compiled without textures * * Chemistry at the Speed of Graphics! * *********************************************************** * This program may only be used in connection with * * a valid license from PetaChem, LLC. Use of this program * * or results thereof indicates acceptance of all terms * * and conditions stated in the license and that a valid * * license agreement between the user and PetaChem, LLC * * exists. PetaChem, LLC does not warrant the correctness * * of results or their suitability for any purpose. * * Please email bugs, suggestions, and comments to * * help@petachem.com * * * *********************************************************** *********************************************************** * Compiled by toddmtz Mon Sep 4 11:11:57 PDT 2017 * * Supported architectures: sm_35 sm_60 * * Cuda compilation tools, release 8.0, V8.0.61 * *********************************************************** Job started Mon Sep 4 16:01:20 2017 On xs-0033 (available memory: 213533 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.olestra NVRM version: NVIDIA UNIX x86_64 Kernel Module 375.66 Mon May 1 15:29:16 PDT 2017 GCC version: gcc version 4.4.7 20120313 (Red Hat 4.4.7-18) (GCC) linux-vdso.so.1 => (0x00007fffa0176000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f449a9a6000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007f448d361000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007f448c5b4000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007f448c203000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007f448bf20000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f448b537000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007f448b2d1000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007f4488838000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007f447f9e9000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f447f604000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f447f397000) libm.so.6 => /lib64/libm.so.6 (0x00007f447f0fa000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007f447eeb9000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f447ebb2000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f447e99c000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f447e77f000) libc.so.6 => /lib64/libc.so.6 (0x00007f447e3ea000) /lib64/ld-linux-x86-64.so.2 (0x00007f449abfc000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f447e1e6000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f447df94000) librt.so.1 => /lib64/librt.so.1 (0x00007f447dd8c000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007f447db48000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007f447d860000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007f447d634000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007f447d430000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007f447d1e2000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f447cfb6000) libnss3.so => /usr/lib64/libnss3.so (0x00007f447cc72000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f447ca45000) libplds4.so => /usr/lib64/libplds4.so (0x00007f447c841000) libplc4.so => /usr/lib64/libplc4.so (0x00007f447c63b000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f447c3fd000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f447c1d5000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007f447bf88000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f447bd6e000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f447bb5e000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007f447b944000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007f447b738000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007f447b535000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007f447b2fd000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f447b0de000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f447aedb000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/stanford/toddmtz/users/toddmtz/production/build TRYING THE NETWORK LICENSE... Connecting to license server '54.208.252.40' port '8877'... Connected! Checking your license... ************************************************************** Greetings, Martinez Group! You have 1000 licenses in total IN USE: 36 AVAILABLE: 964 ************************************************************** Scratch directory: ./scr Random number seed: 457132045 XYZ coordinates olestra.xyz Molden File Output: ./scr/olestra.molden Using basis set: 6-31gs Spin multiplicity: 1 DIIS will use up to 10 vectors. WF convergence threshold: 3.00e-05 Using DIIS algorithm to converge WF Maximum number of SCF iterations: 100 Incremental fock with rebuild every 8 iterations Will switch to conventional Fock if diffuse functions are detected X-matrix tolerance: 1.00e-04 PRECISION: DYNAMIC DFT Functional requested: hf Method: Hartree-Fock Wavefunction: RESTRICTED Initial guess generated by maximum overlap ******************************************** **** SINGLE POINT GRADIENT CALCULATIONS **** ******************************************** SCF: Initial guess is taken from previous step using 1 out of 1 CUDA devices Device 0: Tesla K80, 11439MB, CC 3.7 -- CPU THREAD 0 ------------------------------------------------------------------- Compiled with MAGMA support. MAGMA parameters: Matrices larger than 1000 square will be treated with MAGMA (Change by setting the MagmaMinN environment variable) Magma will use 1 out of 1 GPUs (Change by setting the MagmaNGPUs environment variable) ------------------------------------------------------------------- CPU Memory Available: 32232.62 MegaWords GPU Memory Available: 1173.98 MegaWords Maximum recommended basis set size: 12200 basis functions (limited by GPU memory) ------------------------------------------------------------------- Using d-functions. Configuring GPUs accordingly. 0: CUBLAS initialized, available GPU memory: 9506MB Basis set: 6-31gs Total atoms: 453 Total charge: 0 Total electrons: 1366 (683-alpha, 683-beta) Number electrons modeled by ECPs: 0 Total orbitals: 3181 Total AO shells: 1606 (1081 S-shells; 350 P-shells; 175 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 41609.128718464613 a.u. Guess time: 3.228 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.74e-14 <<< THRESPDP set to 1.00e+00 1 0.3736874789 -7442.0474556231 4.70 19.18 3.72 0.00 -7442.0474556231 28.93 2 0.1249217035 -42.6126657069 4.77 20.52 3.72 0.00 -7484.6601213300 29.03 3 0.0277934881 -5.9046618952 4.41 19.03 3.83 0.00 -7490.5647832252 27.30 4 0.0224511330 -0.4485243452 4.04 17.80 3.78 0.00 -7491.0133075704 25.65 5 0.0031805408 -0.1195717915 3.67 16.28 3.90 0.00 -7491.1328793619 23.88 THRESPDP set to 1.03e-04 6 0.0010151751 -0.0089253054 5.27 24.63 3.79 0.00 -7491.1418046673 33.75 7 0.0005414493 -0.0010908864 2.96 14.12 3.82 0.00 -7491.1428955536 20.92 8 0.0003841712 -0.0002764423 2.63 12.83 3.83 0.00 -7491.1431719959 19.31 9 0.0002019953 -0.0000612618 2.37 11.67 3.97 0.00 -7491.1432332577 18.03 10 0.0001058768 -0.0000172030 2.17 10.73 3.93 0.00 -7491.1432504606 16.86 11 0.0000550029 -0.0000026158 1.90 9.62 3.92 0.00 -7491.1432530764 15.47 12 0.0000197981 +0.0000015244 1.71 9.07 1.07 0.00 -7491.1432515521 11.88 --------------------------------------------------------------------------------------------- FINAL ENERGY: -7491.1432515521 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {7.552281, -5.356482, -2.225285} (|D| = 9.522644) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 54.96 sec Gradient: 1E elapsed time: 0.28 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 5.34 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ 0.0680147697 0.0188783003 -0.0274036120 -0.0183638784 -0.0024348419 0.0458818293 -0.0550581501 -0.0247977820 0.0342909093 0.0731036197 0.0887135621 0.0107788918 0.0393497753 0.0049796265 0.0810554140 -0.0509127840 -0.0529180807 0.0648024954 -0.0310264519 -0.0909521926 0.0148646087 -0.0817686361 0.0069555388 -0.0595760891 0.0059954557 0.0879724977 0.0104280966 0.0691949157 -0.0253876710 0.0531560006 -0.0640720006 0.0115771040 0.0731929359 0.0794263217 0.1401111507 -0.0777855789 -0.1060832401 -0.0187296035 0.1485061850 -0.0660313194 -0.1632548694 -0.0432527899 -0.0849667390 0.0803127139 -0.1416729179 -0.1311701349 0.0728511275 0.0992674088 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