Use device 0 as 0th gpu Startfile from command line: start.taxol *********************************************************** * 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 16:32:05 2017 On fire-14-00 (available memory: 597840 MB) ######################################### RUNTIME INFO ########################################## /home/toddmtz/production.latest/build/bin/terachem -g0 start.taxol 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 => (0x00007fffbaf4d000) libcurl.so.4 => /usr/lib64/libcurl.so.4 (0x00007f9b75797000) libintbox.so.1 => /home/toddmtz/production.latest/build/lib/libintbox.so.1 (0x00007f9b55846000) libthcbox.so.1 => /home/toddmtz/production.latest/build/lib/libthcbox.so.1 (0x00007f9b53c07000) libgridbox.so.1 => /home/toddmtz/production.latest/build/lib/libgridbox.so.1 (0x00007f9b53719000) libdftbox.so.1 => /home/toddmtz/production.latest/build/lib/libdftbox.so.1 (0x00007f9b53403000) libcuda.so.1 => /usr/lib64/libcuda.so.1 (0x00007f9b525e8000) libcudart.so.8.0 => /home/toddmtz/production.latest/build/lib/libcudart.so.8.0 (0x00007f9b52382000) libcublas.so.8.0 => /home/toddmtz/production.latest/build/lib/libcublas.so.8.0 (0x00007f9b4f9d1000) libcufft.so.8.0 => /home/toddmtz/production.latest/build/lib/libcufft.so.8.0 (0x00007f9b46b83000) libcrypto.so.10 => /usr/lib64/libcrypto.so.10 (0x00007f9b46799000) libssl.so.10 => /usr/lib64/libssl.so.10 (0x00007f9b4652a000) libm.so.6 => /usr/lib64/libm.so.6 (0x00007f9b46228000) libcilkrts.so.5 => /home/toddmtz/production.latest/build/lib/libcilkrts.so.5 (0x00007f9b45fe7000) libstdc++.so.6 => /usr/lib64/libstdc++.so.6 (0x00007f9b45cdd000) libgcc_s.so.1 => /usr/lib64/libgcc_s.so.1 (0x00007f9b45ac7000) libpthread.so.0 => /usr/lib64/libpthread.so.0 (0x00007f9b458ab000) libdl.so.2 => /usr/lib64/libdl.so.2 (0x00007f9b456a6000) libc.so.6 => /usr/lib64/libc.so.6 (0x00007f9b452e5000) /lib64/ld-linux-x86-64.so.2 (0x00007f9b75a12000) libidn.so.11 => /usr/lib64/libidn.so.11 (0x00007f9b450b2000) libssh2.so.1 => /usr/lib64/libssh2.so.1 (0x00007f9b44e87000) libssl3.so => /usr/lib64/libssl3.so (0x00007f9b44c3b000) libsmime3.so => /usr/lib64/libsmime3.so (0x00007f9b44a14000) libnss3.so => /usr/lib64/libnss3.so (0x00007f9b446e9000) libnssutil3.so => /usr/lib64/libnssutil3.so (0x00007f9b444bc000) libplds4.so => /usr/lib64/libplds4.so (0x00007f9b442b8000) libplc4.so => /usr/lib64/libplc4.so (0x00007f9b440b2000) libnspr4.so => /usr/lib64/libnspr4.so (0x00007f9b43e74000) libgssapi_krb5.so.2 => /usr/lib64/libgssapi_krb5.so.2 (0x00007f9b43c26000) libkrb5.so.3 => /usr/lib64/libkrb5.so.3 (0x00007f9b4393e000) libk5crypto.so.3 => /usr/lib64/libk5crypto.so.3 (0x00007f9b4370c000) libcom_err.so.2 => /usr/lib64/libcom_err.so.2 (0x00007f9b43508000) liblber-2.4.so.2 => /usr/lib64/liblber-2.4.so.2 (0x00007f9b432f8000) libldap-2.4.so.2 => /usr/lib64/libldap-2.4.so.2 (0x00007f9b430a5000) libz.so.1 => /usr/lib64/libz.so.1 (0x00007f9b42e8f000) librt.so.1 => /usr/lib64/librt.so.1 (0x00007f9b42c86000) libnvidia-fatbinaryloader.so.384.27 => /usr/lib64/libnvidia-fatbinaryloader.so.384.27 (0x00007f9b42a34000) libkrb5support.so.0 => /usr/lib64/libkrb5support.so.0 (0x00007f9b42824000) libkeyutils.so.1 => /usr/lib64/libkeyutils.so.1 (0x00007f9b42620000) libresolv.so.2 => /usr/lib64/libresolv.so.2 (0x00007f9b42405000) libsasl2.so.3 => /usr/lib64/libsasl2.so.3 (0x00007f9b421e8000) libselinux.so.1 => /usr/lib64/libselinux.so.1 (0x00007f9b41fc0000) libcrypt.so.1 => /usr/lib64/libcrypt.so.1 (0x00007f9b41d89000) libpcre.so.1 => /usr/lib64/libpcre.so.1 (0x00007f9b41b28000) libfreebl3.so => /usr/lib64/libfreebl3.so (0x00007f9b41924000) ################################################################################################# 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: 905316428 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 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: 0.139 *** Start SCF Iterations *** Iter DIIS Error Energy change J K LA DFT Energy Time(s) --------------------------------------------------------------------------------------------- >>> Purifying P... IDMP = 2.97e-14 <<< THRESPDP set to 1.00e+00 1 0.3254106875 -2892.6014167710 0.48 1.54 0.42 0.00 -2892.6014167710 2.63 2 0.1137552193 -14.7736774063 0.40 1.66 0.42 0.00 -2907.3750941773 2.49 3 0.0613325260 -2.0082905895 0.37 1.53 0.41 0.00 -2909.3833847668 2.31 4 0.0158809500 -0.2992662855 0.34 1.43 0.42 0.00 -2909.6826510523 2.19 5 0.0041470626 -0.0421908113 0.31 1.29 0.46 0.00 -2909.7248418636 2.07 THRESPDP set to 4.15e-04 6 0.0017778719 -0.0036744927 0.54 2.13 0.48 0.00 -2909.7285163563 3.16 7 0.0007954498 -0.0006952202 0.29 1.15 0.47 0.00 -2909.7292115765 1.91 8 0.0003636658 -0.0001478943 0.25 1.03 0.47 0.00 -2909.7293594708 1.76 9 0.0001502068 -0.0000253198 0.23 0.94 0.40 0.00 -2909.7293847905 1.57 10 0.0000857248 -0.0000058889 0.20 0.85 0.47 0.00 -2909.7293906794 1.52 11 0.0000431867 -0.0000012159 0.20 0.79 0.46 0.00 -2909.7293918954 1.46 12 0.0000183278 -0.0000001348 0.18 0.71 0.12 0.00 -2909.7293920302 1.02 --------------------------------------------------------------------------------------------- FINAL ENERGY: -2909.7293920302 a.u. CENTER OF MASS: {-0.003355, -0.007663, -0.004474} ANGS DIPOLE MOMENT: {-1.290608, -9.861439, -0.040995} (|D| = 9.945618) DEBYE Running Mulliken population analysis... Gradient: K elapsed time: 8.85 sec Gradient: 1E elapsed time: 0.06 sec Gradient: 1E(ECP) elapsed time: 0.00 sec Gradient: NUC elapsed time: 0.00 sec Gradient: CL elapsed time: 0.73 sec Gradient: XC elapsed time: 0.00 sec Writing out molden info Gradient units are Hartree/Bohr --------------------------------------------------- dE/dX dE/dY dE/dZ -0.0082778768 -0.0022120696 -0.0038667619 -0.0036795562 -0.0235085585 0.0092293920 0.0064688095 0.0005099374 -0.0082847559 -0.0004719149 -0.0022093593 0.0046181351 0.0173186129 0.0029289314 0.0021054728 0.0102838043 0.0336718654 0.0133117453 -0.0014601904 0.0221295397 -0.0003610473 -0.0073505995 -0.0126101489 -0.0330297428 -0.0027948647 -0.0226232783 0.0091437388 -0.0044865692 0.0027348371 0.0174189996 -0.0162601348 0.0104487991 -0.0081924243 0.0002234749 0.0131281554 -0.0021969106 0.0114944237 -0.0247728009 0.0008599445 -0.0000903357 0.0105374116 0.0033920376 -0.0207488360 0.0178593973 0.0306989127 0.0043559364 0.0163536209 -0.0027919950 0.0003372673 -0.0133812226 -0.0025883452 -0.0127959933 0.0095529450 -0.0097210565 0.0037316525 0.0123104316 0.0030989692 -0.0120271231 0.0079340580 -0.0231064669 -0.0067018005 -0.0203463650 0.0305201548 0.0028193810 0.0029030357 -0.0050194649 0.0166376761 -0.0396779699 0.0019993967 -0.0306520703 -0.0015083186 -0.0306614678 0.0194130497 0.0112378879 -0.0076135262 -0.0080071839 -0.0123999142 -0.0046289287 0.0011935774 0.0004409198 0.0159453172 0.0156693791 0.0168735381 -0.0237286550 0.0133392640 0.0061898783 0.0052811918 -0.0072206991 0.0000913615 0.0000634682 -0.0068488076 -0.0182608105 0.0095019050 0.0233340387 -0.0246794865 0.0127577851 0.0064700508 0.0330025586 -0.0150203760 0.0007043722 0.0025973508 -0.0202452397 -0.0024717956 0.0008543941 -0.0032761411 0.0029834868 -0.0035875311 0.0009552506 -0.0016502593 0.0024952982 0.0004496326 -0.0019650927 -0.0034437553 0.0003654464 0.0024659611 -0.0012138807 -0.0007488297 0.0009375214 0.0012703596 -0.0003233975 -0.0026037607 0.0025037996 0.0007098369 0.0126488848 0.0022585572 0.0166722632 -0.0030212307 -0.0063314834 -0.0066372927 -0.0029932844 -0.0158015137 -0.0218863104 0.0030954429 0.0289511639 0.0203375059 -0.0054259200 -0.0027868110 -0.0071308079 0.0005519093 -0.0004863915 0.0086709741 -0.0013207932 -0.0050668845 -0.0042830702 -0.0045856051 0.0061599424 -0.0015606861 0.0025730416 -0.0056403446 -0.0000810478 0.0024855151 -0.0043512620 0.0003323350 0.0151737071 -0.0329586617 0.0379144773 -0.0022938218 0.0114773606 -0.0480555418 0.0034211919 -0.0019109664 0.0066876112 -0.0018542346 0.0052747003 -0.0060561414 0.0004822724 0.0000627589 0.0005332233 0.0016948835 -0.0020602539 -0.0001831373 -0.0001414915 -0.0000292250 0.0004346406 -0.0019239645 0.0042350789 0.0010371155 0.0078466948 -0.0056489020 0.0037623311 -0.0034586305 0.0036402296 0.0053966451 0.0030206361 -0.0009053393 -0.0012278479 -0.0009031137 -0.0007810880 -0.0019923530 0.0011858339 -0.0026529693 -0.0009581993 0.0031977665 -0.0003865050 0.0032536970 0.0036044866 -0.0028703445 0.0006523543 0.0010061718 -0.0009258061 0.0018487680 0.0004076539 0.0035682651 -0.0023135684 0.0122545198 0.0149700715 0.0003790818 -0.0091638078 -0.0169326201 0.0118671270 -0.0034516661 0.0055401611 0.0003864818 -0.0027929612 0.0056980074 -0.0006051191 -0.0020139457 0.0006893523 0.0022348159 0.0018853418 0.0012112406 0.0008365845 -0.0000931963 -0.0005811713 -0.0020773924 -0.0007992759 -0.0005138633 0.0004756675 0.0016741829 0.0022936657 0.0004828938 0.0011792543 0.0007756491 0.0018175028 -0.0175504889 0.0129761977 0.0081877082 0.0000518036 -0.0043053856 -0.0010311981 -0.0010934091 -0.0008755569 0.0019128410 -0.0079412909 -0.0065838006 -0.0020484536 0.0035798444 -0.0007619487 0.0001772853 0.0007883684 0.0002347356 0.0011562246 0.0076454854 -0.0034932374 -0.0057994790 0.0002509875 -0.0001830665 -0.0028030979 0.0008948520 0.0018164853 -0.0015659068 0.0014188253 0.0015568867 0.0014256488 0.0009087396 0.0042345328 -0.0011343767 -0.0032643000 0.0030668980 -0.0011958358 -0.0033341811 -0.0004981907 0.0005402877 -0.0015831891 -0.0017262000 0.0017909091 -0.0174762235 -0.0085745760 0.0066661554 0.0010616984 -0.0028489888 0.0090299015 -0.0016273106 0.0014302156 0.0003643803 -0.0025016105 0.0017673565 0.0039799727 0.0008709007 -0.0024036921 0.0052632001 0.0000685922 0.0008236769 -0.0001733958 0.0015919442 0.0004048889 0.0004875622 0.0014220525 -0.0007419300 -0.0014273415 0.0005612450 0.0001984187 -0.0019826686 -0.0014059997 0.0024390702 -0.0013079368 -0.0015569336 0.0020387929 0.0015403338 -0.0003505723 0.0006345078 0.0021632310 0.0007033460 0.0001746200 -0.0029979540 -0.0000321656 0.0006243948 -0.0026747782 0.0015757187 0.0008566057 -0.0026532729 0.0005743218 -0.0040071758 -0.0011223346 0.0011675510 0.0006688401 -0.0023115649 -0.0001873250 -0.0002520132 -0.0004428302 --------------------------------------------------- Net gradient: 3.199281e-10 1.711870e-09 -2.577119e-09 Net torque: -3.112435e-05 7.741079e-06 -5.672869e-05 Total processing time: 34.79 sec Job finished: Mon Sep 4 16:32:52 2017