Use device 0 as 0th gpu Startfile from command line: start.taxol.blyp *********************************************************** * 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 16:33:51 2017 On fire-14-00 (available memory: 597826 MB) ######################################### RUNTIME INFO ########################################## /home/toddmtz/production.latest/build/bin/terachem -g0 start.taxol.blyp 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 => (0x00007fffcef7c000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f2c89c64000) libintbox.so.1 => /home/toddmtz/production.latest/build/lib/libintbox.so.1 (0x00007f2c69d13000) libthcbox.so.1 => /home/toddmtz/production.latest/build/lib/libthcbox.so.1 (0x00007f2c680d4000) libgridbox.so.1 => /home/toddmtz/production.latest/build/lib/libgridbox.so.1 (0x00007f2c67be6000) libdftbox.so.1 => /home/toddmtz/production.latest/build/lib/libdftbox.so.1 (0x00007f2c678d0000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f2c66ab5000) libcudart.so.8.0 => /home/toddmtz/production.latest/build/lib/libcudart.so.8.0 (0x00007f2c6684f000) libcublas.so.8.0 => /home/toddmtz/production.latest/build/lib/libcublas.so.8.0 (0x00007f2c63e9e000) libcufft.so.8.0 => /home/toddmtz/production.latest/build/lib/libcufft.so.8.0 (0x00007f2c5b050000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f2c5ac66000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f2c5a9f7000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007f2c5a6f5000) libcilkrts.so.5 => /home/toddmtz/production.latest/build/lib/libcilkrts.so.5 (0x00007f2c5a4b4000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f2c5a1aa000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f2c59f94000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f2c59d78000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f2c59b73000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007f2c597b2000) /lib64/ld-linux-x86-64.so.2 (0x00007f2c89edf000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007f2c5957f000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f2c59354000) libssl3.so => /usr/lib64/libssl3.so (0x00007f2c59108000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f2c58ee1000) libnss3.so => /usr/lib64/libnss3.so (0x00007f2c58bb6000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f2c58989000) libplds4.so => /usr/lib64/libplds4.so (0x00007f2c58785000) libplc4.so => /usr/lib64/libplc4.so (0x00007f2c5857f000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f2c58341000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007f2c580f3000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007f2c57e0b000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007f2c57bd9000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007f2c579d5000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f2c577c5000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f2c57572000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007f2c5735c000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007f2c57153000) libnvidia-fatbinaryloader.so.384.27 => /usr/lib64/libnvidia-fatbinaryloader.so.384.27 (0x00007f2c56f01000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007f2c56cf1000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007f2c56aed000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007f2c568d2000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007f2c566b5000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007f2c5648d000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007f2c56256000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f2c55ff5000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f2c55df1000) ################################################################################################# 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: 711773064 XYZ coordinates taxol.xyz Molden File Output: ./scr/taxol.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 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: 110 Total charge: 0 Total electrons: 446 (223-alpha, 223-beta) Number electrons modeled by ECPs: 0 Total orbitals: 1013 Total AO shells: 464 (281 S-shells; 122 P-shells; 61 D-shells; 0 F-shells; 0 G-shells) Spin multiplicity: 1 Nuclear repulsion energy (QM atoms): 9667.070617268610 a.u. Guess time: 0.138 Setting up the DFT grid... time to set the grid = 0.12 s DFT grid points: 102352 (930 points/atom) Setting up the DFT grid... time to set the grid = 0.28 s DFT grid points: 287255 (2611 points/atom) *** Start SCF Iterations *** Iter DIIS Error Energy change Electrons XC Energy J K LA DFT Energy Time(s) ------------------------------------------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.97e-14 <<< THRESPDP set to 1.00e+00 >>> SWITCHING TO GRID 1 <<< 1 0.3330471425 -2908.5352935963 446.0020649968 -383.4579263082 0.43 0.00 0.46 0.97 -2908.5352935963 2.03 >>> SWITCHING TO GRID 0 <<< 2 0.4321204074 +28.5852633735 445.9843550683 -410.0880244351 0.42 0.00 0.43 0.48 -2879.9500302228 1.34 3 0.5082511321 +154.5291366921 445.9720264945 -403.2460455014 0.42 0.00 0.45 0.47 -2725.4208935308 1.35 4 0.3756492126 -173.9152929090 445.9808799964 -403.7030857086 0.43 0.00 0.41 0.46 -2899.3361864398 1.31 5 0.7454686244 +243.0187674110 445.9514452369 -395.7166240731 0.42 0.00 0.46 0.48 -2656.3174190288 1.36 6 0.1704783555 -254.4086066932 445.9723400761 -398.7118514230 0.41 0.00 0.46 0.49 -2910.7260257220 1.36 7 0.2918598759 +6.8363602125 445.9760201840 -396.3014174762 0.39 0.00 0.46 0.49 -2903.8896655094 1.34 8 0.0636715506 -21.7238828960 445.9728133606 -397.8892970446 0.38 0.00 0.47 0.51 -2925.6135484055 1.37 THRESPDP set to 4.12e-04 9 0.0597008596 +0.0108609852 445.9730486232 -397.6492888443 0.53 0.00 0.50 0.85 -2925.6026874203 1.89 10 0.0198207213 -0.4257501147 445.9739076552 -397.9346269528 0.40 0.00 0.53 0.85 -2926.0284375350 1.78 11 0.0080369147 -0.0583439764 445.9737108222 -397.8890630561 0.36 0.00 0.52 0.84 -2926.0867815114 1.72 >>> SWITCHING TO GRID 1 <<< 12 0.0044316507 -0.0062801765 446.0014098957 -397.8117983741 0.35 0.00 0.52 1.85 -2926.0930616879 2.72 13 0.0020816978 -0.0022010095 446.0014128382 -397.8224635582 0.31 0.00 0.59 1.83 -2926.0952626974 2.73 14 0.0015138257 -0.0002712882 446.0014162007 -397.8308273592 0.31 0.00 0.50 1.90 -2926.0955339856 2.72 15 0.0005016627 -0.0001093796 446.0014211714 -397.8288842894 0.28 0.00 0.50 1.85 -2926.0956433653 2.64 16 0.0004738455 -0.0000143296 446.0014236674 -397.8265605558 0.26 0.00 0.54 1.81 -2926.0956576949 2.61 17 0.0002904886 -0.0000163374 446.0014234244 -397.8263243893 0.51 0.00 0.42 1.83 -2926.0956740322 2.78 18 0.0001084208 -0.0000060679 446.0014229887 -397.8274582748 0.21 0.00 0.50 1.85 -2926.0956801002 2.56 19 0.0000502507 -0.0000010360 446.0014229839 -397.8273760963 0.19 0.00 0.47 1.85 -2926.0956811361 2.51 20 0.0000341327 -0.0000003573 446.0014228972 -397.8272159118 0.18 0.00 0.46 1.83 -2926.0956814934 2.47 21 0.0000060908 +0.0000000468 446.0014228734 -397.8271847201 0.17 0.00 0.13 1.84 -2926.0956814466 2.14 ------------------------------------------------------------------------------------------------------------------------------- FINAL ENERGY: -2926.0956814466 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.651505, -8.176018, 0.556393} (|D| = 8.359684) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 0.00 sec Gradient: 1E elapsed time: 0.07 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 0.79 sec Gradient (XC): Time to pack points: 0.03 sec Gradient (XC): Time to compute density: 0.53 sec Gradient (XC): Time to compute functional: 0.06 sec Gradient (XC): Time to compute grid gradient: 0.43 sec Gradient (XC): Time to repack points: 0.02 sec GPU Memory: 8154 Mb Gradient (XC): Time to compute gradient: 1.60 sec Gradient: XC elapsed time: 2.67 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0095303605 0.0026018870 -0.0004339978 -0.0024857716 -0.0142495613 0.0108281377 0.0068349169 0.0050003123 -0.0180006847 -0.0018907285 -0.0079308879 0.0119016798 0.0040593730 0.0046087833 0.0027260444 0.0098544002 0.0134026408 0.0043844963 0.0035233041 0.0111143234 -0.0036594078 -0.0102417609 0.0197918606 0.0159319348 -0.0098158969 -0.0116968226 0.0064513156 0.0094337366 -0.0016827085 -0.0205458570 0.0181919546 0.0073258293 0.0108767834 0.0010114168 0.0156579205 -0.0095282759 0.0223463621 -0.0086380092 -0.0089625177 -0.0275910509 -0.0008980651 0.0142645297 0.0197624243 -0.0144534979 -0.0262609182 -0.0132588337 -0.0057370060 -0.0097794702 -0.0005458828 -0.0129634707 -0.0054322165 0.0033859077 0.0025711713 -0.0111672086 -0.0098184319 -0.0019978002 -0.0137574164 0.0000830275 -0.0050366240 0.0252396772 0.0076148318 0.0174826816 -0.0298632289 0.0007568600 0.0042683779 -0.0078788251 0.0084148533 -0.0267746856 -0.0053453044 -0.0019081389 -0.0000520375 0.0061169361 -0.0118422677 -0.0032201617 0.0052212547 0.0095917805 0.0015017862 0.0308263630 0.0041477441 0.0084048319 -0.0266826957 -0.0127199536 -0.0208832911 0.0284697983 0.0133540048 0.0062148157 0.0042977385 -0.0004869247 0.0079503200 -0.0005043604 0.0134759018 0.0133406124 -0.0090700647 0.0084166480 0.0119123813 -0.0042221279 -0.0099923870 -0.0316233262 0.0219011560 0.0045665136 -0.0004955989 -0.0087193745 -0.0038576248 0.0098309538 -0.0114593749 0.0104942030 -0.0109419696 0.0014936279 0.0041530685 0.0057276091 -0.0008370553 0.0010074538 0.0030901950 -0.0009346221 -0.0037380484 0.0030518037 0.0001512506 -0.0059045313 0.0002828714 0.0005137391 -0.0041954917 -0.0039254455 0.0011284135 -0.0181589965 -0.0031924780 -0.0096277417 -0.0016709411 0.0053852517 0.0019944852 0.0009514224 0.0047094919 0.0151406864 -0.0078060119 -0.0220199586 -0.0214002146 -0.0091480773 0.0042812897 -0.0178852562 -0.0025035598 0.0059681022 0.0074063828 -0.0013632257 -0.0007719916 0.0019990985 -0.0009078656 0.0050192745 0.0061429840 0.0043141987 -0.0111795087 -0.0003663086 0.0034028091 -0.0110882868 -0.0008907280 0.0032462522 -0.0030030489 0.0049065072 -0.0032035826 0.0009173604 0.0238053692 0.0101199002 -0.0119439336 0.0089388278 -0.0000180894 0.0021755782 -0.0115305764 0.0003135938 0.0004282119 -0.0053317811 -0.0026088039 0.0047592467 -0.0033134355 -0.0023682025 0.0035871243 0.0034280588 -0.0022046504 0.0052904922 0.0075599659 0.0114916216 -0.0068495833 0.0032574174 -0.0072534635 0.0041441325 0.0082874761 -0.0058655243 -0.0059747684 0.0115933696 0.0002745154 0.0057644831 -0.0148038125 0.0082183969 0.0042879791 -0.0122013948 0.0030015413 -0.0116451588 0.0089636334 0.0152674395 0.0016773216 -0.0027543284 -0.0115975167 -0.0076425751 0.0073772973 0.0009741879 0.0023324562 0.0133156051 -0.0143804711 -0.0074886336 -0.0048860171 -0.0001075093 0.0042165911 -0.0172292846 -0.0015436868 0.0012333527 0.0123770616 -0.0066002311 0.0187671308 -0.0002233040 -0.0096978330 -0.0090040173 0.0122501454 -0.0049577883 -0.0007629112 0.0142034184 0.0063787026 -0.0113318065 -0.0010385536 0.0081895932 0.0083581011 0.0001128675 0.0091652392 0.0144636662 -0.0019884283 -0.0128367945 0.0043463448 0.0081921747 0.0092050703 0.0005802032 -0.0060354098 -0.0017634812 0.0069247488 -0.0080803542 0.0080841912 -0.0062804226 -0.0046222738 -0.0172980690 -0.0135779090 -0.0038352926 0.0002728930 -0.0043152914 -0.0113502627 0.0052835514 -0.0119211013 0.0066438352 -0.0046570932 0.0000107913 0.0010189209 0.0012306099 0.0128321977 0.0068584461 0.0011748699 -0.0033425394 0.0142570358 0.0143292485 0.0046329988 -0.0019627529 0.0040928001 0.0167264488 -0.0030105772 -0.0124752661 0.0121503421 0.0002192387 -0.0157271218 -0.0043053879 0.0026326319 -0.0035531428 -0.0150146492 0.0028594718 0.0125755221 0.0031063061 0.0028158831 -0.0012281727 -0.0010381643 -0.0125770924 -0.0095979963 0.0124301316 -0.0017779967 -0.0034540616 0.0107729865 0.0133905556 0.0069856172 -0.0039975657 0.0166572957 0.0060795239 -0.0109757188 0.0021741354 0.0022003993 -0.0080410525 -0.0105206351 0.0071721227 -0.0105779455 -0.0090865693 -0.0004134242 0.0013364082 -0.0151472369 -0.0078755062 0.0126319389 -0.0066276063 -0.0070089370 0.0110896788 0.0094693167 0.0009410077 -0.0017426202 0.0153330414 -0.0116947165 -0.0062506228 -0.0063627903 -0.0033635022 0.0094353221 0.0064267306 0.0050106602 0.0082155552 -0.0121166036 0.0035036528 0.0084493105 -0.0002143446 0.0134571944 -0.0081192605 -0.0012429025 -0.0046516337 -0.0019724390 -0.0116473774 --------------------------------------------------- Net gradient: 1.882413e-10 3.716795e-10 -6.291257e-10 Net torque: -7.946409e-03 2.941517e-03 -1.596082e-03 Total processing time: 47.96 sec Job finished: Mon Sep 4 16:34:52 2017