Use device 0 as 0th gpu Startfile from command line: start.olestra.blyp *********************************************************** * 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 16:07:44 2017 On xs-0033 (available memory: 213240 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.olestra.blyp 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 => (0x00007ffd63d90000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f26fdc96000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007f26f0651000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007f26ef8a4000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007f26ef4f3000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007f26ef210000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f26ee827000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007f26ee5c1000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007f26ebb28000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007f26e2cd9000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f26e28f4000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f26e2687000) libm.so.6 => /lib64/libm.so.6 (0x00007f26e23ea000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007f26e21a9000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f26e1ea2000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007f26e1c8c000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007f26e1a6f000) libc.so.6 => /lib64/libc.so.6 (0x00007f26e16da000) /lib64/ld-linux-x86-64.so.2 (0x00007f26fdeec000) libdl.so.2 => /lib64/libdl.so.2 (0x00007f26e14d6000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f26e1284000) librt.so.1 => /lib64/librt.so.1 (0x00007f26e107c000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007f26e0e38000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007f26e0b50000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007f26e0924000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007f26e0720000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007f26e04d2000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f26e02a6000) libnss3.so => /usr/lib64/libnss3.so (0x00007f26dff62000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f26dfd35000) libplds4.so => /usr/lib64/libplds4.so (0x00007f26dfb31000) libplc4.so => /usr/lib64/libplc4.so (0x00007f26df92b000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f26df6ed000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f26df4c5000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007f26df278000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007f26df05e000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f26dee4e000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007f26dec34000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007f26dea28000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007f26de825000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007f26de5ed000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007f26de3ce000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f26de1cb000) ################################################################################################# 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: 1575050946 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: blyp Method: BLYP Becke 1988 exchange functional: 1.0 Lee-Yang-Parr correlation functional: 1.0 Wavefunction: RESTRICTED DFT grid type: 1 Using dynamic DFT grids. 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: 3.241 Setting up the DFT grid... time to set the grid = 1.09 s DFT grid points: 422241 (932 points/atom) Setting up the DFT grid... time to set the grid = 2.65 s DFT grid points: 1178034 (2600 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy J K LA DFT Energy Time(s) ------------------------------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.74e-14 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.3820761383 -7485.1025740649 1366.0174791449 -1059.8747868599 4.71 0.00 3.72 7.58 -7485.1025740649 17.32 >>> SWITCHING TO GRID 0 <<< 2 0.3605893899 +26.0607483143 1365.9782118226 -1155.6539159637 4.96 0.00 3.78 4.05 -7459.0418257506 12.82 3 0.4090000488 +64.1887565528 1366.0027149840 -1115.4079530878 4.94 0.00 3.78 4.07 -7394.8530691978 12.81 4 0.4402273203 +26.0969396872 1366.0564201715 -1120.0188038021 4.69 0.00 3.94 4.11 -7368.7561295106 12.77 5 0.1689102253 -161.6517064299 1366.0132629361 -1113.7892510511 4.55 0.00 3.88 4.03 -7530.4078359405 12.48 6 0.2966367419 +46.8499537011 1366.0279529009 -1109.1185410777 4.40 0.00 3.82 4.16 -7483.5578822394 12.39 7 0.3695504908 -20.6290418660 1366.0246173148 -1104.3125561485 4.20 0.00 3.88 4.06 -7504.1869241054 12.16 8 0.0840262274 -30.1501645592 1366.0182897349 -1108.9544221840 4.06 0.00 3.99 4.15 -7534.3370886646 12.22 THRESPDP set to 1.02e-04 9 0.2150310917 +12.1458699427 1366.0172895138 -1109.3033414598 5.37 0.00 3.98 4.59 -7522.1912187219 13.99 10 0.0550217021 -13.9757860629 1366.0168202634 -1109.5209470721 3.84 0.00 3.97 4.62 -7536.1670047848 12.46 11 0.0216598451 -0.5383581704 1366.0180568922 -1109.4200233007 3.63 0.00 4.00 4.59 -7536.7053629552 12.25 12 0.0113167239 -0.0502605139 1366.0179407237 -1109.2016433953 3.53 0.00 3.95 4.62 -7536.7556234691 12.13 13 0.0075487933 -0.0379548561 1366.0175558577 -1109.4503805448 3.47 0.00 3.91 4.50 -7536.7935783252 11.91 >>> SWITCHING TO GRID 1 <<< 14 0.0050648427 -0.0155949560 1366.0057922120 -1109.2724568983 3.27 0.00 3.98 8.65 -7536.8091732812 15.92 15 0.0032636654 -0.0023802276 1366.0058038132 -1109.2639095320 3.03 0.00 3.89 8.63 -7536.8115535088 15.57 16 0.0032994512 -0.0008815894 1366.0058037308 -1109.2968253059 2.88 0.00 3.95 8.61 -7536.8124350983 15.46 17 0.0021532823 -0.0003313006 1366.0058052067 -1109.3215609388 5.36 0.00 3.93 8.87 -7536.8127663989 18.22 18 0.0010017220 -0.0002643359 1366.0058105504 -1109.3131151030 2.83 0.00 3.96 8.86 -7536.8130307348 15.68 19 0.0005426673 -0.0001327876 1366.0058136245 -1109.3000906333 2.61 0.00 3.98 8.84 -7536.8131635225 15.46 20 0.0002033925 -0.0000570440 1366.0058103653 -1109.3058130459 2.59 0.00 4.02 8.95 -7536.8132205665 15.58 21 0.0001586647 -0.0000095065 1366.0058091889 -1109.3064492064 2.39 0.00 4.00 8.91 -7536.8132300730 15.32 22 0.0001376692 -0.0000057552 1366.0058093595 -1109.3015862724 2.30 0.00 4.01 8.92 -7536.8132358282 15.26 23 0.0000561771 -0.0000031584 1366.0058092371 -1109.3024181141 2.03 0.00 3.99 9.10 -7536.8132389866 15.14 24 0.0000207886 -0.0000009295 1366.0058092263 -1109.3025341524 1.62 0.00 1.41 8.94 -7536.8132399162 12.00 ------------------------------------------------------------------------------------------------------------------------------- FINAL ENERGY: -7536.8132399162 a.u. CENTER OF MASS: {0.582359, -0.077189, -2.189489} ANGS DIPOLE MOMENT: {5.901976, -4.509327, -2.263768} (|D| = 7.764792) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 0.00 sec Gradient: 1E elapsed time: 0.33 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.01 sec Gradient: CL elapsed time: 5.62 sec Gradient (XC): Time to pack points: 0.09 sec Gradient (XC): Time to compute density: 2.41 sec Gradient (XC): Time to compute functional: 0.41 sec Gradient (XC): Time to compute grid gradient: 14.54 sec Gradient (XC): Time to repack points: 0.17 sec GPU Memory: 9368 Mb Gradient (XC): Time to compute gradient: 16.05 sec Gradient: XC elapsed time: 33.68 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ 0.0285516983 0.0106334755 -0.0065390168 0.0010207744 -0.0036672245 0.0201828797 -0.0184194798 -0.0050542096 0.0126801311 0.0440419111 0.0500902221 0.0105061909 0.0135173879 -0.0030574432 0.0423906886 -0.0254279014 -0.0200735254 0.0370083289 -0.0101454607 -0.0497101234 0.0030076373 -0.0463848467 -0.0028380017 -0.0286808790 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-0.0002152169 0.0024599704 -0.0025229361 -0.0101972089 0.0006050925 --------------------------------------------------- Net gradient: 7.380115e-11 -4.707390e-10 -1.084769e-10 Net torque: -2.111990e-03 -3.218377e-03 -3.421127e-03 Total processing time: 392.31 sec Job finished: Mon Sep 4 16:14:29 2017