Task 38627891

Name cdk8_A24_A29_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND4117_2
Workunit 31576824
Created 24 Apr 2026, 14:04:34 UTC
Sent 24 Apr 2026, 14:04:39 UTC
Report deadline 29 Apr 2026, 14:04:39 UTC
Received 25 Apr 2026, 11:12:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 8 hours 13 min 13 sec
CPU time 7 hours 21 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 979.83 MB
Peak swap size 14.83 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:00:12 (32408): wrapper (7.9.26016): starting
05:00:12 (32408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
05:00:14 (32408): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:00:14 (32408): 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_GPUGRID\slots\0\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_GPUGRID\slots\0\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
13:11:45 (32408): C:/Windows/system32/cmd.exe exited; CPU time 26461.656250
13:11:45 (32408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 bytes in 8 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: 476182783 bytes.
Dumping objects ->
{3835304} normal block at 0x000001D685B792E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001D683CF5940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001D683CF5780, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000001D683CF57F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001D683CF54E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x000001D685B7A0E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001D683D19DB0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835215} normal block at 0x000001D683CEDF50, 8 bytes long.
 Data: <  &#202; &#214;   > 00 00 CA 83 D6 01 00 00 
{3834590} normal block at 0x000001D683D1A260, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001D683CEDB90, 8 bytes long.
 Data: <&#192;O &#133;&#214;   > C0 4F BD 85 D6 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D683CE0E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D683CE2920, 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 0x000001D683CF67F0, 16 bytes long.
 Data: < r&#207; &#214;           > 18 72 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D683CF6CF0, 16 bytes long.
 Data: <&#240;q&#207; &#214;           > F0 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D683CF01A0, 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 0x000001D683CF65C0, 16 bytes long.
 Data: <&#200;q&#207; &#214;           > C8 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D683CF6A20, 16 bytes long.
 Data: <&#160;q&#207; &#214;           > A0 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D683CF5F80, 16 bytes long.
 Data: <xq&#207; &#214;           > 78 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D683CF6390, 16 bytes long.
 Data: <Pq&#207; &#214;           > 50 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D683CF5860, 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 0x000001D683CF6610, 16 bytes long.
 Data: <x&#200;&#205; &#214;           > 78 C8 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D683CF0500, 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 0x000001D683CF6CA0, 16 bytes long.
 Data: <P&#200;&#205; &#214;           > 50 C8 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D683CF6430, 16 bytes long.
 Data: <(&#200;&#205; &#214;           > 28 C8 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D683CF6C50, 16 bytes long.
 Data: < &#200;&#205; &#214;           > 00 C8 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D683CF60C0, 16 bytes long.
 Data: <&#216;&#199;&#205; &#214;           > D8 C7 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D683CF6A70, 16 bytes long.
 Data: <&#176;&#199;&#205; &#214;           > B0 C7 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D683CF6570, 16 bytes long.
 Data: < &#199;&#205; &#214;           > 88 C7 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D683CEF8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001D683CF68E0, 16 bytes long.
 Data: <`&#199;&#205; &#214;           > 60 C7 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D683CDC760, 320 bytes long.
 Data: <&#224;h&#207; &#214;   &#160;&#248;&#206; &#214;   > E0 68 CF 83 D6 01 00 00 A0 F8 CE 83 D6 01 00 00 
{274} normal block at 0x000001D683CF5F30, 16 bytes long.
 Data: <0q&#207; &#214;           > 30 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D683CF6520, 16 bytes long.
 Data: < q&#207; &#214;           > 08 71 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D683CEFC00, 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 0x000001D683CF6020, 16 bytes long.
 Data: <&#224;p&#207; &#214;           > E0 70 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D683CEFBA0, 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 0x000001D683CF6930, 16 bytes long.
 Data: <(p&#207; &#214;           > 28 70 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D683CF62A0, 16 bytes long.
 Data: < p&#207; &#214;           > 00 70 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D683CF6980, 16 bytes long.
 Data: <&#216;o&#207; &#214;           > D8 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D683CF67A0, 16 bytes long.
 Data: <&#176;o&#207; &#214;           > B0 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D683CF63E0, 16 bytes long.
 Data: < o&#207; &#214;           > 88 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D683CF6160, 16 bytes long.
 Data: <`o&#207; &#214;           > 60 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D683CF6750, 16 bytes long.
 Data: < T&#207; &#214;           > 00 54 CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D683CF5400, 40 bytes long.
 Data: <Pg&#207; &#214;   &#224;&#160;&#183;&#133;&#214;   > 50 67 CF 83 D6 01 00 00 E0 A0 B7 85 D6 01 00 00 
{260} normal block at 0x000001D683CF6110, 16 bytes long.
 Data: <@o&#207; &#214;           > 40 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D683CF6E80, 16 bytes long.
 Data: < o&#207; &#214;           > 18 6F CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D683CF0140, 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 0x000001D683CF6890, 16 bytes long.
 Data: <&#240;n&#207; &#214;           > F0 6E CF 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D683CF6EF0, 992 bytes long.
 Data: < h&#207; &#214;   @ &#207; &#214;   > 90 68 CF 83 D6 01 00 00 40 01 CF 83 D6 01 00 00 
{92} normal block at 0x000001D683CF0320, 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 0x000001D683CEE220, 16 bytes long.
 Data: <&#240;&#240;&#205; &#214;           > F0 F0 CD 83 D6 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001D683CDF0F0, 40 bytes long.
 Data: < &#226;&#206; &#214;     &#207; &#214;   > 20 E2 CE 83 D6 01 00 00 20 03 CF 83 D6 01 00 00 
{69} normal block at 0x000001D683CED550, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D683CED910, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D683CED780, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D683CED5A0, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D683CED820, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D683CED8C0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D683CEDDC0, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D683CEE360, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D683CED690, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D683CED640, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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