Use device 0 as 0th gpu Startfile from command line: start.valinomycin.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 15:52:55 2017 On xs-0033 (available memory: 213585 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.valinomycin.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 => (0x00007ffe66592000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fe206c74000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007fe1f962f000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007fe1f8882000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007fe1f84d1000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007fe1f81ee000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007fe1f7805000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007fe1f759f000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007fe1f4b06000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007fe1ebcb7000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007fe1eb8d2000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007fe1eb665000) libm.so.6 => /lib64/libm.so.6 (0x00007fe1eb3c8000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007fe1eb187000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fe1eae80000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fe1eac6a000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fe1eaa4d000) libc.so.6 => /lib64/libc.so.6 (0x00007fe1ea6b8000) /lib64/ld-linux-x86-64.so.2 (0x00007fe206eca000) libdl.so.2 => /lib64/libdl.so.2 (0x00007fe1ea4b4000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007fe1ea262000) librt.so.1 => /lib64/librt.so.1 (0x00007fe1ea05a000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007fe1e9e16000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007fe1e9b2e000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007fe1e9902000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007fe1e96fe000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007fe1e94b0000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007fe1e9284000) libnss3.so => /usr/lib64/libnss3.so (0x00007fe1e8f40000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007fe1e8d13000) libplds4.so => /usr/lib64/libplds4.so (0x00007fe1e8b0f000) libplc4.so => /usr/lib64/libplc4.so (0x00007fe1e8909000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007fe1e86cb000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007fe1e84a3000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007fe1e8256000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007fe1e803c000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007fe1e7e2c000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007fe1e7c12000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007fe1e7a06000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007fe1e7803000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007fe1e75cb000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007fe1e73ac000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fe1e71a9000) ################################################################################################# 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: 1140087804 XYZ coordinates valinomycin.xyz Molden File Output: ./scr/valinomycin.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: 168 Total charge: 0 Total electrons: 600 (300-alpha, 300-beta) Number electrons modeled by ECPs: 0 Total orbitals: 1350 Total AO shells: 648 (414 S-shells; 156 P-shells; 78 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 16601.826576391413 a.u. Guess time: 0.297 Setting up the DFT grid... time to set the grid = 0.21 s DFT grid points: 153940 (916 points/atom) Setting up the DFT grid... time to set the grid = 0.45 s DFT grid points: 430109 (2560 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy J K LA DFT Energy Time(s) ------------------------------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 3.06e-14 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.2680452049 -3766.7579692302 599.9924118598 -504.2827485139 1.56 0.00 0.76 3.82 -3766.7579692302 6.38 >>> SWITCHING TO GRID 0 <<< 2 0.4302334939 +17.7383444153 599.9980485873 -541.8303063288 1.71 0.00 0.91 1.98 -3749.0196248149 4.60 3 0.3486073370 -31.0108961905 600.0050368472 -532.7958262694 1.68 0.00 0.86 1.77 -3780.0305210055 4.31 4 0.0756829396 -11.4133614579 600.0054200975 -524.8526909630 1.57 0.00 0.87 1.89 -3791.4438824634 4.33 5 0.1116731628 +0.3553861816 600.0077516811 -523.4713220886 1.48 0.00 0.83 1.88 -3791.0884962818 4.19 6 0.0431216591 -1.1555804842 600.0052832560 -525.2361459342 1.41 0.00 0.81 1.85 -3792.2440767659 4.08 7 0.0189546694 -0.0961875858 600.0058198531 -525.2829404882 1.28 0.00 0.83 1.84 -3792.3402643517 3.95 8 0.0028980796 -0.0270632152 600.0057920715 -524.9074324475 1.15 0.00 0.88 1.80 -3792.3673275670 3.83 THRESPDP set to 2.81e-04 >>> SWITCHING TO GRID 1 <<< 9 0.0056029525 -0.0036915833 599.9946460042 -524.9588237550 1.78 0.00 0.85 4.50 -3792.3710191503 7.14 10 0.0006814813 -0.0009063001 599.9946626303 -524.9826406092 0.98 0.00 0.83 4.55 -3792.3719254504 6.36 11 0.0006356375 -0.0000972556 599.9946837576 -524.9841243813 0.90 0.00 0.89 4.58 -3792.3720227060 6.37 12 0.0003357486 -0.0000161024 599.9947048633 -524.9838197524 0.93 0.00 0.91 4.56 -3792.3720388084 6.40 13 0.0002937203 -0.0000150972 599.9947103129 -524.9864786432 0.83 0.00 0.88 4.64 -3792.3720539057 6.35 14 0.0000637039 -0.0000085116 599.9947096414 -524.9863362202 0.74 0.00 0.85 4.56 -3792.3720624173 6.15 15 0.0000170908 +0.0000001522 599.9947091472 -524.9862945589 0.64 0.00 0.31 4.62 -3792.3720622651 5.57 ------------------------------------------------------------------------------------------------------------------------------- FINAL ENERGY: -3792.3720622651 a.u. CENTER OF MASS: {-0.071531, 0.067482, -0.212144} ANGS DIPOLE MOMENT: {1.073444, 2.298666, -0.901762} (|D| = 2.692456) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 0.00 sec Gradient: 1E elapsed time: 0.12 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 1.75 sec Gradient (XC): Time to pack points: 0.05 sec Gradient (XC): Time to compute density: 1.53 sec Gradient (XC): Time to compute functional: 0.15 sec Gradient (XC): Time to compute grid gradient: 1.03 sec Gradient (XC): Time to repack points: 0.02 sec GPU Memory: 9393 Mb Gradient (XC): Time to compute gradient: 4.32 sec Gradient: XC elapsed time: 7.11 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0123572239 0.0063825755 -0.0171209835 0.0190066609 0.0609498042 0.0150761181 0.0001931575 0.0063112048 0.0008455391 -0.0208142849 -0.0604356119 -0.0258713369 0.0865624318 0.0164042575 0.0239597974 -0.0394014149 0.0193293709 0.0644445033 0.0032210320 0.0160697888 0.0016493032 0.0118496320 -0.0210293031 -0.0165304806 -0.0358015163 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-0.0602104844 -0.0776275714 -0.0329736333 -0.0145915234 -0.0065167064 0.0452927444 0.0719284978 -0.0765894429 -0.0387696872 -0.0132731115 0.0554496903 -0.0612790015 0.0152027303 0.0608841094 0.0273569926 0.0508256242 -0.0404708940 0.0462857007 0.0640497456 -0.0523327255 -0.0600860357 0.0366452037 -0.0519679388 0.0633473445 -0.0301732789 0.0347563059 -0.0395366538 -0.0677869860 -0.0518657506 -0.0557139639 0.0363890570 0.0500052320 -0.0408568711 -0.0550742285 0.0510138927 0.0307751008 0.0607993505 --------------------------------------------------- Net gradient: -7.576842e-10 3.966305e-10 3.080479e-10 Net torque: 7.663390e-03 -5.568485e-04 -6.122328e-03 Total processing time: 91.85 sec Job finished: Mon Sep 4 15:54:33 2017