Use device 0 as 0th gpu Startfile from command line: start.taxol *********************************************************** * 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 15:56:21 2017 On xs-0033 (available memory: 213530 MB) ######################################### RUNTIME INFO ########################################## /home/stanford/toddmtz/users/toddmtz/production/build/bin/terachem -g0 start.taxol 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 => (0x00007ffc15fa5000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007fd2f92b1000) libintbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libintbox.so.1 (0x00007fd2ebc6c000) libthcbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libthcbox.so.1 (0x00007fd2eaebf000) libgridbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libgridbox.so.1 (0x00007fd2eab0e000) libdftbox.so.1 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libdftbox.so.1 (0x00007fd2ea82b000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007fd2e9e42000) libcudart.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcudart.so.8.0 (0x00007fd2e9bdc000) libcublas.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcublas.so.8.0 (0x00007fd2e7143000) libcufft.so.8.0 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcufft.so.8.0 (0x00007fd2de2f4000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007fd2ddf0f000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007fd2ddca2000) libm.so.6 => /lib64/libm.so.6 (0x00007fd2dda05000) libcilkrts.so.5 => /home/stanford/toddmtz/users/toddmtz/production/build/lib/libcilkrts.so.5 (0x00007fd2dd7c4000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007fd2dd4bd000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007fd2dd2a7000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007fd2dd08a000) libc.so.6 => /lib64/libc.so.6 (0x00007fd2dccf5000) /lib64/ld-linux-x86-64.so.2 (0x00007fd2f9507000) libdl.so.2 => /lib64/libdl.so.2 (0x00007fd2dcaf1000) libidn.so.11 => /lib64/libidn.so.11 (0x0000003a76a00000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007fd2dc89f000) librt.so.1 => /lib64/librt.so.1 (0x00007fd2dc697000) libgssapi_krb5.so.2 => /lib64/libgssapi_krb5.so.2 (0x00007fd2dc453000) libkrb5.so.3 => /lib64/libkrb5.so.3 (0x00007fd2dc16b000) libk5crypto.so.3 => /lib64/libk5crypto.so.3 (0x00007fd2dbf3f000) libcom_err.so.2 => /lib64/libcom_err.so.2 (0x00007fd2dbd3b000) libz.so.1 => /lib64/libz.so.1 (0x0000003a6a200000) libssl3.so => /usr/lib64/libssl3.so (0x00007fd2dbaed000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007fd2db8c1000) libnss3.so => /usr/lib64/libnss3.so (0x00007fd2db57d000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007fd2db350000) libplds4.so => /usr/lib64/libplds4.so (0x00007fd2db14c000) libplc4.so => /usr/lib64/libplc4.so (0x00007fd2daf46000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007fd2dad08000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007fd2daae0000) libnvidia-fatbinaryloader.so.375.66 => /usr/lib64/nvidia/libnvidia-fatbinaryloader.so.375.66 (0x00007fd2da893000) libresolv.so.2 => /lib64/libresolv.so.2 (0x00007fd2da679000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007fd2da469000) libsasl2.so.2 => /usr/lib64/libsasl2.so.2 (0x00007fd2da24f000) libkrb5support.so.0 => /lib64/libkrb5support.so.0 (0x00007fd2da043000) libkeyutils.so.1 => /lib64/libkeyutils.so.1 (0x00007fd2d9e40000) libcrypt.so.1 => /lib64/libcrypt.so.1 (0x00007fd2d9c08000) libselinux.so.1 => /lib64/libselinux.so.1 (0x00007fd2d99e9000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007fd2d97e6000) ################################################################################################# 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: 852062422 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: 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: 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: 0.141 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.42e-14 <<< THRESPDP set to 1.00e+00 1 0.3254113678 -2892.6011775101 1.03 4.56 0.54 0.00 -2892.6011775101 6.30 2 0.1137552822 -14.7736685007 0.90 4.91 0.44 0.00 -2907.3748460108 6.25 3 0.0613324435 -2.0082984993 0.84 4.59 0.58 0.00 -2909.3831445101 6.02 4 0.0158809904 -0.2992664459 0.78 4.21 0.57 0.00 -2909.6824109561 5.56 5 0.0041470604 -0.0421911813 0.70 3.74 0.53 0.00 -2909.7246021374 4.97 THRESPDP set to 4.15e-04 6 0.0017779662 -0.0039159187 0.97 5.72 0.50 0.00 -2909.7285180561 7.20 7 0.0007954119 -0.0006952762 0.59 3.15 0.54 0.00 -2909.7292133323 4.28 8 0.0003636262 -0.0001478665 0.53 2.84 0.46 0.00 -2909.7293611988 3.84 9 0.0001502109 -0.0000253155 0.48 2.52 0.58 0.00 -2909.7293865143 3.58 10 0.0000857124 -0.0000058986 0.43 2.30 0.65 0.00 -2909.7293924129 3.38 11 0.0000431913 -0.0000012085 0.40 2.08 0.48 0.00 -2909.7293936214 2.96 12 0.0000183269 -0.0000001417 0.36 1.82 0.11 0.00 -2909.7293937631 2.29 --------------------------------------------------------------------------------------------- FINAL ENERGY: -2909.7293937631 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.290608, -9.861439, -0.040994} (|D| = 9.945619) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 22.55 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: 1.02 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0082778750 -0.0022120638 -0.0038667570 -0.0036795596 -0.0235085687 0.0092293932 0.0064688131 0.0005099343 -0.0082847722 -0.0004719134 -0.0022093588 0.0046181462 0.0173186101 0.0029289321 0.0021054699 0.0102838096 0.0336718769 0.0133117470 -0.0014602002 0.0221295563 -0.0003610605 -0.0073506124 -0.0126101521 -0.0330297488 -0.0027948543 -0.0226232746 0.0091437535 -0.0044865725 0.0027348369 0.0174190085 -0.0162601474 0.0104487924 -0.0081924367 0.0002234888 0.0131281526 -0.0021969138 0.0114944281 -0.0247728112 0.0008599386 -0.0000903426 0.0105374066 0.0033920455 -0.0207488333 0.0178594012 0.0306989249 0.0043559378 0.0163536290 -0.0027919873 0.0003372761 -0.0133812249 -0.0025883382 -0.0127960038 0.0095529440 -0.0097210625 0.0037316624 0.0123104315 0.0030989756 -0.0120271259 0.0079340573 -0.0231064691 -0.0067018051 -0.0203463708 0.0305201617 0.0028193733 0.0029030310 -0.0050194688 0.0166376879 -0.0396779707 0.0019993974 -0.0306520795 -0.0015083196 -0.0306614748 0.0194130528 0.0112378924 -0.0076135393 -0.0080071880 -0.0123999111 -0.0046289304 0.0011935691 0.0004409160 0.0159453213 0.0156693872 0.0168735484 -0.0237286639 0.0133392661 0.0061898796 0.0052811947 -0.0072207030 0.0000913597 0.0000634658 -0.0068488178 -0.0182608258 0.0095019160 0.0233340346 -0.0246794940 0.0127577902 0.0064700551 0.0330025757 -0.0150203946 0.0007043695 0.0025973422 -0.0202452352 -0.0024717891 0.0008543974 -0.0032761357 0.0029834841 -0.0035875282 0.0009552551 -0.0016502591 0.0024952973 0.0004496307 -0.0019650926 -0.0034437572 0.0003654442 0.0024659595 -0.0012138786 -0.0007488295 0.0009375234 0.0012703540 -0.0003233965 -0.0026037597 0.0025038011 0.0007098337 0.0126488931 0.0022585624 0.0166722669 -0.0030212258 -0.0063314798 -0.0066372953 -0.0029932860 -0.0158015364 -0.0218863049 0.0030954440 0.0289511762 0.0203375150 -0.0054259175 -0.0027868131 -0.0071307962 0.0005519150 -0.0004863963 0.0086709677 -0.0013207970 -0.0050668847 -0.0042830816 -0.0045856081 0.0061599455 -0.0015606831 0.0025730396 -0.0056403417 -0.0000810521 0.0024855135 -0.0043512511 0.0003323277 0.0151737065 -0.0329586668 0.0379144829 -0.0022938191 0.0114773612 -0.0480555602 0.0034211875 -0.0019109646 0.0066876089 -0.0018542372 0.0052747026 -0.0060561388 0.0004822748 0.0000627521 0.0005332266 0.0016948861 -0.0020602551 -0.0001831362 -0.0001414924 -0.0000292261 0.0004346399 -0.0019239635 0.0042350801 0.0010371167 0.0078466938 -0.0056488881 0.0037623261 -0.0034586314 0.0036402242 0.0053966540 0.0030206405 -0.0009053399 -0.0012278498 -0.0009031188 -0.0007810911 -0.0019923522 0.0011858332 -0.0026529696 -0.0009582011 0.0031977690 -0.0003865027 0.0032536983 0.0036044868 -0.0028703450 0.0006523549 0.0010061720 -0.0009258072 0.0018487675 0.0004076571 0.0035682665 -0.0023135690 0.0122545250 0.0149700754 0.0003790790 -0.0091638088 -0.0169326221 0.0118671280 -0.0034516672 0.0055401662 0.0003864820 -0.0027929620 0.0056980069 -0.0006051166 -0.0020139462 0.0006893550 0.0022348140 0.0018853442 0.0012112432 0.0008365865 -0.0000931969 -0.0005811697 -0.0020773924 -0.0007992765 -0.0005138641 0.0004756686 0.0016741812 0.0022936636 0.0004828930 0.0011792535 0.0007756502 0.0018175026 -0.0175504935 0.0129761987 0.0081877108 0.0000518034 -0.0043053840 -0.0010311969 -0.0010934104 -0.0008755567 0.0019128409 -0.0079412907 -0.0065837997 -0.0020484544 0.0035798464 -0.0007619491 0.0001772875 0.0007883691 0.0002347326 0.0011562254 0.0076454891 -0.0034932368 -0.0057994800 0.0002509885 -0.0001830637 -0.0028031012 0.0008948510 0.0018164849 -0.0015659130 0.0014188245 0.0015568875 0.0014256496 0.0009087390 0.0042345322 -0.0011343760 -0.0032642992 0.0030668973 -0.0011958357 -0.0033341775 -0.0004981888 0.0005402872 -0.0015831900 -0.0017261978 0.0017909099 -0.0174762311 -0.0085745790 0.0066661551 0.0010616996 -0.0028489892 0.0090298989 -0.0016273089 0.0014302128 0.0003643817 -0.0025016100 0.0017673550 0.0039799735 0.0008709018 -0.0024036931 0.0052631999 0.0000685929 0.0008236758 -0.0001733949 0.0015919446 0.0004048890 0.0004875638 0.0014220541 -0.0007419321 -0.0014273458 0.0005612446 0.0001984196 -0.0019826661 -0.0014059993 0.0024390690 -0.0013079364 -0.0015569335 0.0020387931 0.0015403327 -0.0003505719 0.0006345071 0.0021632307 0.0007033448 0.0001746205 -0.0029979550 -0.0000321662 0.0006243937 -0.0026747781 0.0015757160 0.0008566041 -0.0026532701 0.0005743243 -0.0040071740 -0.0011223336 0.0011675561 0.0006688351 -0.0023115647 -0.0001873247 -0.0002520122 -0.0004428298 --------------------------------------------------- Net gradient: -6.784580e-10 3.656012e-09 -7.572222e-09 Net torque: -3.113586e-05 7.735373e-06 -5.674588e-05 Total processing time: 81.50 sec Job finished: Mon Sep 4 15:57:47 2017