Use device 0 as 0th gpu Startfile from command line: start.olestra *********************************************************** * TeraChem v1.99-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 09:23:32 PDT 2017 * * Supported architectures: sm_20 sm_30 sm_50 sm_60 * * Cuda compilation tools, release 8.0, V8.0.44 * *********************************************************** Job started Mon Sep 4 16:14:43 2017 On fire-14-00 (available memory: 597858 MB) ######################################### RUNTIME INFO ########################################## /home/toddmtz/production.latest/build/bin/terachem -g0 start.olestra NVRM version: NVIDIA UNIX x86_64 Kernel Module 384.27 Sun May 21 00:39:55 PDT 2017 GCC version: gcc version 4.8.5 20150623 (Red Hat 4.8.5-11) (GCC) linux-vdso.so.1 => (0x00007ffd1f55e000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f0975279000) libintbox.so.1 => /home/toddmtz/production.latest/build/lib/libintbox.so.1 (0x00007f0955328000) libthcbox.so.1 => /home/toddmtz/production.latest/build/lib/libthcbox.so.1 (0x00007f09536e9000) libgridbox.so.1 => /home/toddmtz/production.latest/build/lib/libgridbox.so.1 (0x00007f09531fb000) libdftbox.so.1 => /home/toddmtz/production.latest/build/lib/libdftbox.so.1 (0x00007f0952ee5000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f09520ca000) libcudart.so.8.0 => /home/toddmtz/production.latest/build/lib/libcudart.so.8.0 (0x00007f0951e64000) libcublas.so.8.0 => /home/toddmtz/production.latest/build/lib/libcublas.so.8.0 (0x00007f094f4b3000) libcufft.so.8.0 => /home/toddmtz/production.latest/build/lib/libcufft.so.8.0 (0x00007f0946665000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f094627b000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f094600c000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007f0945d0a000) libcilkrts.so.5 => /home/toddmtz/production.latest/build/lib/libcilkrts.so.5 (0x00007f0945ac9000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f09457bf000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f09455a9000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f094538d000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f0945188000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007f0944dc7000) /lib64/ld-linux-x86-64.so.2 (0x00007f09754f4000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007f0944b94000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f0944969000) libssl3.so => /usr/lib64/libssl3.so (0x00007f094471d000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f09444f6000) libnss3.so => /usr/lib64/libnss3.so (0x00007f09441cb000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f0943f9e000) libplds4.so => /usr/lib64/libplds4.so (0x00007f0943d9a000) libplc4.so => /usr/lib64/libplc4.so (0x00007f0943b94000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f0943956000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007f0943708000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007f0943420000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007f09431ee000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007f0942fea000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f0942dda000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f0942b87000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007f0942971000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007f0942768000) libnvidia-fatbinaryloader.so.384.27 => /usr/lib64/libnvidia-fatbinaryloader.so.384.27 (0x00007f0942516000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007f0942306000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007f0942102000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007f0941ee7000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007f0941cca000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007f0941aa2000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007f094186b000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f094160a000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f0941406000) ################################################################################################# Cannot find license.dat file in the TeraChem installation directory /home/toddmtz/production.latest/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: 432442723 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 10 CUDA devices Device 0: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- CPU THREAD 0 Device 1: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 2: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 3: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 4: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 5: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 6: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 7: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 8: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE Device 9: GeForce GTX 1080 Ti, 11172MB, CC 6.1 -- IDLE ------------------------------------------------------------------- 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: 96717.88 MegaWords GPU Memory Available: 1140.55 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: 8266MB 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: 1.754 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.66e-14 <<< THRESPDP set to 1.00e+00 1 0.3736876391 -7442.0483806327 1.89 6.81 3.67 0.00 -7442.0483806327 14.31 2 0.1249214062 -42.6126505855 1.85 7.54 3.76 0.00 -7484.6610312182 13.20 3 0.0277934533 -5.9046273103 1.81 7.13 3.82 0.00 -7490.5656585284 12.78 4 0.0224510033 -0.4485241640 1.67 6.74 3.87 0.00 -7491.0141826924 12.31 5 0.0031805290 -0.1195712437 1.53 6.26 3.89 0.00 -7491.1337539361 11.71 THRESPDP set to 1.03e-04 6 0.0010151270 -0.0080498552 3.11 9.60 3.88 0.00 -7491.1418037913 16.66 7 0.0005413972 -0.0010907057 1.35 5.79 3.94 0.00 -7491.1428944970 11.12 8 0.0003841841 -0.0002765490 1.20 5.34 3.98 0.00 -7491.1431710460 10.55 9 0.0002019826 -0.0000612537 1.10 4.94 3.97 0.00 -7491.1432322997 10.04 10 0.0001059071 -0.0000171810 1.03 4.60 3.96 0.00 -7491.1432494807 9.61 11 0.0000550001 -0.0000025595 0.93 4.23 3.90 0.00 -7491.1432520401 9.09 12 0.0000197945 +0.0000015685 0.84 4.09 1.43 0.00 -7491.1432504716 6.39 --------------------------------------------------------------------------------------------- FINAL ENERGY: -7491.1432504716 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {7.552281, -5.356481, -2.225285} (|D| = 9.522643) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 22.45 sec Gradient: 1E elapsed time: 0.26 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 4.93 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ 0.0680147538 0.0188782983 -0.0274036129 -0.0183638774 -0.0024348474 0.0458818200 -0.0550581505 -0.0247977817 0.0342909017 0.0731036018 0.0887135382 0.0107788855 0.0393497726 0.0049796296 0.0810553961 -0.0509127767 -0.0529180711 0.0648024860 -0.0310264461 -0.0909521730 0.0148646106 -0.0817686152 0.0069555403 -0.0595760779 0.0059954544 0.0879724814 0.0104281020 0.0691949004 -0.0253876701 0.0531559927 -0.0640719920 0.0115770970 0.0731929199 0.0794263107 0.1401111404 -0.0777855742 -0.1060832351 -0.0187296012 0.1485061780 -0.0660313133 -0.1632548605 -0.0432527895 -0.0849667298 0.0803127078 -0.1416728986 -0.1311701265 0.0728511184 0.0992674005 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