Task 38601439

Name MCL1_A02_A25_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND4905_3
Workunit 31555984
Created 9 Apr 2026, 13:34:52 UTC
Sent 9 Apr 2026, 13:35:00 UTC
Report deadline 14 Apr 2026, 13:35:00 UTC
Received 9 Apr 2026, 17:19:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646385
Run time 3 hours 5 min 21 sec
CPU time 3 hours 2 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,472.67 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 481.43 MB
Peak swap size 7.96 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:12:50 (38332): wrapper (7.9.26016): starting
10:12:50 (38332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A25_0.pdb
QB_A02_A25_0.xml
QB_A02_A25.inpcrd
QB_A02_A25_input.yaml
QB_A02_A25.pdb
QB_A02_A25.prmtop
QB_A02_A25_sys.xml
run.bat
run.sh
10:12:52 (38332): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:52 (38332): 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\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\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:18:23 (38332): C:/Windows/system32/cmd.exe exited; CPU time 10968.437500
13:18:23 (38332): 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: 235329447 bytes.
Dumping objects ->
{3835196} normal block at 0x000001CB7B6C08A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000001CB7B6C1080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001CB7B6C1240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x000001CB79A34030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x000001CB79A33FC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x000001CB7B7AA590, 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) : {3835108} normal block at 0x000001CB79A2DCC0, 8 bytes long.
 Data: <  &#156;y&#203;   > 00 00 9C 79 CB 01 00 00 
{3833957} normal block at 0x000001CB79A2DBD0, 8 bytes long.
 Data: <P&#214;&#161;y&#203;   > 50 D6 A1 79 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CB79A211D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB79A21A20, 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 0x000001CB79A348C0, 16 bytes long.
 Data: <XV&#163;y&#203;           > 58 56 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB79A34D70, 16 bytes long.
 Data: <0V&#163;y&#203;           > 30 56 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB79A314F0, 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 0x000001CB79A34780, 16 bytes long.
 Data: < V&#163;y&#203;           > 08 56 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB79A34730, 16 bytes long.
 Data: <&#224;U&#163;y&#203;           > E0 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CB79A351D0, 16 bytes long.
 Data: <&#184;U&#163;y&#203;           > B8 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CB79A34870, 16 bytes long.
 Data: < U&#163;y&#203;           > 90 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB79A34180, 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 0x000001CB79A346E0, 16 bytes long.
 Data: <  &#162;y&#203;           > 98 06 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB79A30B90, 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 0x000001CB79A35040, 16 bytes long.
 Data: <p &#162;y&#203;           > 70 06 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB79A34820, 16 bytes long.
 Data: <H &#162;y&#203;           > 48 06 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB79A34B90, 16 bytes long.
 Data: <  &#162;y&#203;           > 20 06 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CB79A34550, 16 bytes long.
 Data: <&#248; &#162;y&#203;           > F8 05 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CB79A344B0, 16 bytes long.
 Data: <&#208; &#162;y&#203;           > D0 05 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB79A35180, 16 bytes long.
 Data: <&#168; &#162;y&#203;           > A8 05 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CB79A30C50, 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 0x000001CB79A34690, 16 bytes long.
 Data: <  &#162;y&#203;           > 80 05 A2 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CB79A20580, 320 bytes long.
 Data: < F&#163;y&#203;   P &#163;y&#203;   > 90 46 A3 79 CB 01 00 00 50 0C A3 79 CB 01 00 00 
{274} normal block at 0x000001CB79A34FA0, 16 bytes long.
 Data: <pU&#163;y&#203;           > 70 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CB79A35090, 16 bytes long.
 Data: <HU&#163;y&#203;           > 48 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CB79A30AD0, 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 0x000001CB79A34AF0, 16 bytes long.
 Data: < U&#163;y&#203;           > 20 55 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB79A30B30, 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 0x000001CB79A34D20, 16 bytes long.
 Data: <hT&#163;y&#203;           > 68 54 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CB79A34FF0, 16 bytes long.
 Data: <@T&#163;y&#203;           > 40 54 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB79A34E60, 16 bytes long.
 Data: < T&#163;y&#203;           > 18 54 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CB79A34F00, 16 bytes long.
 Data: <&#240;S&#163;y&#203;           > F0 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CB79A34640, 16 bytes long.
 Data: <&#200;S&#163;y&#203;           > C8 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB79A34AA0, 16 bytes long.
 Data: <&#160;S&#163;y&#203;           > A0 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CB79A350E0, 16 bytes long.
 Data: < A&#163;y&#203;           > 10 41 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CB79A34110, 40 bytes long.
 Data: <&#224;P&#163;y&#203;    &#165;z{&#203;   > E0 50 A3 79 CB 01 00 00 90 A5 7A 7B CB 01 00 00 
{260} normal block at 0x000001CB79A34C80, 16 bytes long.
 Data: < S&#163;y&#203;           > 80 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CB79A35130, 16 bytes long.
 Data: <XS&#163;y&#203;           > 58 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CB79A30EF0, 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 0x000001CB79A34CD0, 16 bytes long.
 Data: <0S&#163;y&#203;           > 30 53 A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CB79A35330, 992 bytes long.
 Data: <&#208;L&#163;y&#203;   &#240; &#163;y&#203;   > D0 4C A3 79 CB 01 00 00 F0 0E A3 79 CB 01 00 00 
{92} normal block at 0x000001CB79A310D0, 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 0x000001CB79A2D9F0, 16 bytes long.
 Data: < =&#163;y&#203;           > 20 3D A3 79 CB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CB79A33D20, 40 bytes long.
 Data: <&#240;&#217;&#162;y&#203;   &#208; &#163;y&#203;   > F0 D9 A2 79 CB 01 00 00 D0 10 A3 79 CB 01 00 00 
{69} normal block at 0x000001CB79A2D360, 16 bytes long.
 Data: < &#234;&#170;&#245;&#247;           > 80 EA AA F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CB79A2D1D0, 16 bytes long.
 Data: <@&#233;&#170;&#245;&#247;           > 40 E9 AA F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CB79A2D130, 16 bytes long.
 Data: <&#248;W&#167;&#245;&#247;           > F8 57 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CB79A2DC70, 16 bytes long.
 Data: <&#216;W&#167;&#245;&#247;           > D8 57 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CB79A2DAE0, 16 bytes long.
 Data: <P &#167;&#245;&#247;           > 50 04 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CB79A2D590, 16 bytes long.
 Data: <0 &#167;&#245;&#247;           > 30 04 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CB79A2D0E0, 16 bytes long.
 Data: <&#224; &#167;&#245;&#247;           > E0 02 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CB79A2D090, 16 bytes long.
 Data: <  &#167;&#245;&#247;           > 10 04 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CB79A2D450, 16 bytes long.
 Data: <p &#167;&#245;&#247;           > 70 04 A7 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CB79A2D310, 16 bytes long.
 Data: < &#192;&#165;&#245;&#247;           > 18 C0 A5 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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