Task 38611964

Name p38_A08_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND9081_0
Workunit 31564623
Created 16 Apr 2026, 1:26:59 UTC
Sent 16 Apr 2026, 1:27:12 UTC
Report deadline 21 Apr 2026, 1:27:12 UTC
Received 16 Apr 2026, 13:09:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652066
Run time 5 hours 16 min 46 sec
CPU time 3 hours 52 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,257.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 682.57 MB
Peak swap size 12.96 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:52:55 (13908): wrapper (7.9.26016): starting
09:52:55 (13908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
09:52:56 (13908): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:56 (13908): 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\32\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\32\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
15:08:47 (13908): C:/Windows/system32/cmd.exe exited; CPU time 13952.250000
15:08:47 (13908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 331634971 bytes.
Dumping objects ->
{3835237} normal block at 0x00000244C89BBA30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000244C89BBAA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x00000244C89BB950, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x00000244C89BBE20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000244C6CB40C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x00000244C8A093B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x00000244C6D0C590, 135 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) : {3835148} normal block at 0x00000244C6CAD120, 8 bytes long.
 Data: <  &#197;&#198;D   > 00 00 C5 C6 44 02 00 00 
{3834549} normal block at 0x00000244C6D0D0F0, 135 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 0x00000244C6CADC60, 8 bytes long.
 Data: <P&#215;&#201;&#198;D   > 50 D7 C9 C6 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000244C6CA1400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000244C6CA2140, 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 0x00000244C6CB4F00, 16 bytes long.
 Data: <(Y&#203;&#198;D           > 28 59 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000244C6CB4870, 16 bytes long.
 Data: < Y&#203;&#198;D           > 00 59 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000244C6CB1300, 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 0x00000244C6CB5400, 16 bytes long.
 Data: <&#216;X&#203;&#198;D           > D8 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000244C6CB5220, 16 bytes long.
 Data: <&#176;X&#203;&#198;D           > B0 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000244C6CB4C30, 16 bytes long.
 Data: < X&#203;&#198;D           > 88 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000244C6CB4690, 16 bytes long.
 Data: <`X&#203;&#198;D           > 60 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000244C6CB3B80, 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 0x00000244C6CB4FF0, 16 bytes long.
 Data: <  &#202;&#198;D           > 88 07 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000244C6CB1480, 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 0x00000244C6CB5360, 16 bytes long.
 Data: <` &#202;&#198;D           > 60 07 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000244C6CB4EB0, 16 bytes long.
 Data: <8 &#202;&#198;D           > 38 07 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000244C6CB4960, 16 bytes long.
 Data: <  &#202;&#198;D           > 10 07 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000244C6CB50E0, 16 bytes long.
 Data: <&#232; &#202;&#198;D           > E8 06 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000244C6CB47D0, 16 bytes long.
 Data: <&#192; &#202;&#198;D           > C0 06 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000244C6CB4B90, 16 bytes long.
 Data: <  &#202;&#198;D           > 98 06 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000244C6CB0A60, 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 0x00000244C6CB4AA0, 16 bytes long.
 Data: <p &#202;&#198;D           > 70 06 CA C6 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000244C6CA0670, 320 bytes long.
 Data: <&#160;J&#203;&#198;D   ` &#203;&#198;D   > A0 4A CB C6 44 02 00 00 60 0A CB C6 44 02 00 00 
{274} normal block at 0x00000244C6CB48C0, 16 bytes long.
 Data: <@X&#203;&#198;D           > 40 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000244C6CB53B0, 16 bytes long.
 Data: < X&#203;&#198;D           > 18 58 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000244C6CB14E0, 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 0x00000244C6CB4DC0, 16 bytes long.
 Data: <&#240;W&#203;&#198;D           > F0 57 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000244C6CB1180, 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 0x00000244C6CB4730, 16 bytes long.
 Data: <8W&#203;&#198;D           > 38 57 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000244C6CB51D0, 16 bytes long.
 Data: < W&#203;&#198;D           > 10 57 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000244C6CB5180, 16 bytes long.
 Data: <&#232;V&#203;&#198;D           > E8 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000244C6CB4AF0, 16 bytes long.
 Data: <&#192;V&#203;&#198;D           > C0 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000244C6CB5310, 16 bytes long.
 Data: < V&#203;&#198;D           > 98 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000244C6CB4E10, 16 bytes long.
 Data: <pV&#203;&#198;D           > 70 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000244C6CB4780, 16 bytes long.
 Data: < >&#203;&#198;D           > 20 3E CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000244C6CB3E20, 40 bytes long.
 Data: < G&#203;&#198;D   &#176;&#147;&#160;&#200;D   > 80 47 CB C6 44 02 00 00 B0 93 A0 C8 44 02 00 00 
{260} normal block at 0x00000244C6CB54A0, 16 bytes long.
 Data: <PV&#203;&#198;D           > 50 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000244C6CB4A50, 16 bytes long.
 Data: <(V&#203;&#198;D           > 28 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000244C6CB17E0, 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 0x00000244C6CB4D70, 16 bytes long.
 Data: < V&#203;&#198;D           > 00 56 CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000244C6CB5600, 992 bytes long.
 Data: <pM&#203;&#198;D   &#224; &#203;&#198;D   > 70 4D CB C6 44 02 00 00 E0 17 CB C6 44 02 00 00 
{92} normal block at 0x00000244C6CB1420, 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 0x00000244C6CADE40, 16 bytes long.
 Data: <&#208;<&#203;&#198;D           > D0 3C CB C6 44 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000244C6CB3CD0, 40 bytes long.
 Data: <@&#222;&#202;&#198;D     &#203;&#198;D   > 40 DE CA C6 44 02 00 00 20 14 CB C6 44 02 00 00 
{69} normal block at 0x00000244C6CAD940, 16 bytes long.
 Data: < &#234;v&#130;&#246;           > 80 EA 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000244C6CAD8F0, 16 bytes long.
 Data: <@&#233;v&#130;&#246;           > 40 E9 76 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000244C6CAD6C0, 16 bytes long.
 Data: <&#248;Ws&#130;&#246;           > F8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000244C6CAD3A0, 16 bytes long.
 Data: <&#216;Ws&#130;&#246;           > D8 57 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000244C6CAD3F0, 16 bytes long.
 Data: <P s&#130;&#246;           > 50 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000244C6CAD670, 16 bytes long.
 Data: <0 s&#130;&#246;           > 30 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000244C6CAD0D0, 16 bytes long.
 Data: <&#224; s&#130;&#246;           > E0 02 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000244C6CAD760, 16 bytes long.
 Data: <  s&#130;&#246;           > 10 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000244C6CAD300, 16 bytes long.
 Data: <p s&#130;&#246;           > 70 04 73 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000244C6CAD9E0, 16 bytes long.
 Data: < &#192;q&#130;&#246;           > 18 C0 71 82 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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