Task 38599858

Name BACE_A29_A26_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND1642_0
Workunit 31554690
Created 8 Apr 2026, 21:54:41 UTC
Sent 8 Apr 2026, 21:54:46 UTC
Report deadline 13 Apr 2026, 21:54:46 UTC
Received 9 Apr 2026, 3:14:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 4 hours 15 min 53 sec
CPU time 4 hours 15 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 675.38 MB
Peak swap size 18.52 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:22:44 (24048): wrapper (7.9.26016): starting
06:22:44 (24048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
06:22:45 (24048): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:22:45 (24048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\2\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:14:00 (24048): C:/Windows/system32/cmd.exe exited; CPU time 15353.296875
10:14:00 (24048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 169697795 bytes.
Dumping objects ->
{3835337} normal block at 0x00000259E6866D60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000259E6866580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x00000259E6866270, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x00000259E6866C10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000259E6866900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x00000259E8663670, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835249} normal block at 0x00000259E68436B0, 8 bytes long.
 Data: <  (&#232;Y   > 00 00 28 E8 59 02 00 00 
{3833957} normal block at 0x00000259E68435C0, 8 bytes long.
 Data: <  o&#232;Y   > 10 0E 6F E8 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000259E6841B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000259E682BCE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000259E68431B0, 16 bytes long.
 Data: <&#216;.&#132;&#230;Y           > D8 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000259E6843E30, 16 bytes long.
 Data: <&#176;.&#132;&#230;Y           > B0 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000259E683C450, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000259E6843E80, 16 bytes long.
 Data: < .&#132;&#230;Y           > 88 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000259E6843610, 16 bytes long.
 Data: <`.&#132;&#230;Y           > 60 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000259E6843110, 16 bytes long.
 Data: <8.&#132;&#230;Y           > 38 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000259E68439D0, 16 bytes long.
 Data: < .&#132;&#230;Y           > 10 2E 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000259E683D9C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000259E6843340, 16 bytes long.
 Data: <X&#203;&#130;&#230;Y           > 58 CB 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000259E683C6F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000259E6843980, 16 bytes long.
 Data: <0&#203;&#130;&#230;Y           > 30 CB 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000259E6843840, 16 bytes long.
 Data: < &#203;&#130;&#230;Y           > 08 CB 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000259E6843C00, 16 bytes long.
 Data: <&#224;&#202;&#130;&#230;Y           > E0 CA 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000259E6843CF0, 16 bytes long.
 Data: <&#184;&#202;&#130;&#230;Y           > B8 CA 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000259E6843160, 16 bytes long.
 Data: < &#202;&#130;&#230;Y           > 90 CA 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000259E6843070, 16 bytes long.
 Data: <h&#202;&#130;&#230;Y           > 68 CA 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000259E683C150, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x00000259E68430C0, 16 bytes long.
 Data: <@&#202;&#130;&#230;Y           > 40 CA 82 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000259E682CA40, 320 bytes long.
 Data: <&#192;0&#132;&#230;Y   P&#193;&#131;&#230;Y   > C0 30 84 E6 59 02 00 00 50 C1 83 E6 59 02 00 00 
{274} normal block at 0x00000259E68433E0, 16 bytes long.
 Data: <&#240;-&#132;&#230;Y           > F0 2D 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000259E6843F20, 16 bytes long.
 Data: <&#200;-&#132;&#230;Y           > C8 2D 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000259E683BDF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000259E6843430, 16 bytes long.
 Data: <&#160;-&#132;&#230;Y           > A0 2D 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000259E683BD90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000259E6843DE0, 16 bytes long.
 Data: <&#232;,&#132;&#230;Y           > E8 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000259E6843D90, 16 bytes long.
 Data: <&#192;,&#132;&#230;Y           > C0 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000259E6843BB0, 16 bytes long.
 Data: < ,&#132;&#230;Y           > 98 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000259E6843C50, 16 bytes long.
 Data: <p,&#132;&#230;Y           > 70 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000259E68432F0, 16 bytes long.
 Data: <H,&#132;&#230;Y           > 48 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000259E68348A0, 16 bytes long.
 Data: < ,&#132;&#230;Y           > 20 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000259E6834350, 16 bytes long.
 Data: < &#215;&#131;&#230;Y           > 90 D7 83 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000259E683D790, 40 bytes long.
 Data: <PC&#131;&#230;Y   p6f&#232;Y   > 50 43 83 E6 59 02 00 00 70 36 66 E8 59 02 00 00 
{260} normal block at 0x00000259E6834300, 16 bytes long.
 Data: < ,&#132;&#230;Y           > 00 2C 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000259E6834210, 16 bytes long.
 Data: <&#216;+&#132;&#230;Y           > D8 2B 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000259E683C570, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000259E6834710, 16 bytes long.
 Data: <&#176;+&#132;&#230;Y           > B0 2B 84 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000259E6842BB0, 992 bytes long.
 Data: < G&#131;&#230;Y   p&#197;&#131;&#230;Y   > 10 47 83 E6 59 02 00 00 70 C5 83 E6 59 02 00 00 
{92} normal block at 0x00000259E683BD30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000259E68340D0, 16 bytes long.
 Data: < &#216;&#131;&#230;Y           > 00 D8 83 E6 59 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000259E683D800, 40 bytes long.
 Data: <&#208;@&#131;&#230;Y   0&#189;&#131;&#230;Y   > D0 40 83 E6 59 02 00 00 30 BD 83 E6 59 02 00 00 
{69} normal block at 0x00000259E6833F90, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000259E6833EA0, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000259E6833E50, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000259E6834170, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000259E6833F40, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000259E68343A0, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000259E6833C20, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000259E68345D0, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000259E6834620, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000259E6834760, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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