Task 38603599

Name p38_A24_A11_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND0424_0
Workunit 31557843
Created 10 Apr 2026, 22:24:18 UTC
Sent 10 Apr 2026, 22:24:21 UTC
Report deadline 15 Apr 2026, 22:24:21 UTC
Received 11 Apr 2026, 2:04:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 38 min 9 sec
CPU time 3 hours 12 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 649.77 MB
Peak swap size 13.03 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:25:42 (15388): wrapper (7.9.26016): starting
18:25:42 (15388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
18:25:43 (15388): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:25:43 (15388): 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
22:02:58 (15388): C:/Windows/system32/cmd.exe exited; CPU time 11565.671875
22:02:58 (15388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 304400797 bytes.
Dumping objects ->
{3835270} normal block at 0x000001A25C30C730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001A25A5247F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001A25A524710, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001A25A5246A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001A25A524630, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001A25C357AA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001A25A589C40, 140 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) : {3835181} normal block at 0x000001A25A51CEE0, 8 bytes long.
 Data: <  &#170;Z&#162;   > 00 00 AA 5A A2 01 00 00 
{3834563} normal block at 0x000001A25A58A2C0, 140 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 0x000001A25A51DC00, 8 bytes long.
 Data: < G;\&#162;   > 80 47 3B 5C A2 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001A25A510B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A25A5120A0, 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 0x000001A25A5255B0, 16 bytes long.
 Data: <(eRZ&#162;           > 28 65 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A25A525E20, 16 bytes long.
 Data: < eRZ&#162;           > 00 65 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A25A521490, 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 0x000001A25A525920, 16 bytes long.
 Data: <&#216;dRZ&#162;           > D8 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A25A525D30, 16 bytes long.
 Data: <&#176;dRZ&#162;           > B0 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A25A525B50, 16 bytes long.
 Data: < dRZ&#162;           > 88 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A25A525C90, 16 bytes long.
 Data: <`dRZ&#162;           > 60 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A25A524B70, 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 0x000001A25A5252E0, 16 bytes long.
 Data: <h QZ&#162;           > 68 16 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A25A521010, 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 0x000001A25A525BF0, 16 bytes long.
 Data: <@ QZ&#162;           > 40 16 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A25A525240, 16 bytes long.
 Data: <  QZ&#162;           > 18 16 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A25A525560, 16 bytes long.
 Data: <&#240; QZ&#162;           > F0 15 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A25A525A10, 16 bytes long.
 Data: <&#200; QZ&#162;           > C8 15 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A25A5254C0, 16 bytes long.
 Data: <&#160; QZ&#162;           > A0 15 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A25A525470, 16 bytes long.
 Data: <x QZ&#162;           > 78 15 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A25A520C50, 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 0x000001A25A525D80, 16 bytes long.
 Data: <P QZ&#162;           > 50 15 51 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A25A511550, 320 bytes long.
 Data: < ]RZ&#162;   P RZ&#162;   > 80 5D 52 5A A2 01 00 00 50 0C 52 5A A2 01 00 00 
{274} normal block at 0x000001A25A525380, 16 bytes long.
 Data: <@dRZ&#162;           > 40 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A25A525600, 16 bytes long.
 Data: < dRZ&#162;           > 18 64 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A25A521070, 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 0x000001A25A526190, 16 bytes long.
 Data: <&#240;cRZ&#162;           > F0 63 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A25A5209B0, 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 0x000001A25A525B00, 16 bytes long.
 Data: <8cRZ&#162;           > 38 63 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A25A525420, 16 bytes long.
 Data: < cRZ&#162;           > 10 63 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A25A5256A0, 16 bytes long.
 Data: <&#232;bRZ&#162;           > E8 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A25A525290, 16 bytes long.
 Data: <&#192;bRZ&#162;           > C0 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A25A525C40, 16 bytes long.
 Data: < bRZ&#162;           > 98 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A25A525EC0, 16 bytes long.
 Data: <pbRZ&#162;           > 70 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A25A525F60, 16 bytes long.
 Data: <&#224;KRZ&#162;           > E0 4B 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A25A524BE0, 40 bytes long.
 Data: <`_RZ&#162;   &#160;z5\&#162;   > 60 5F 52 5A A2 01 00 00 A0 7A 35 5C A2 01 00 00 
{260} normal block at 0x000001A25A525E70, 16 bytes long.
 Data: <PbRZ&#162;           > 50 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A25A5258D0, 16 bytes long.
 Data: <(bRZ&#162;           > 28 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A25A520950, 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 0x000001A25A525F10, 16 bytes long.
 Data: < bRZ&#162;           > 00 62 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A25A526200, 992 bytes long.
 Data: < _RZ&#162;   P	RZ&#162;   > 10 5F 52 5A A2 01 00 00 50 09 52 5A A2 01 00 00 
{92} normal block at 0x000001A25A5214F0, 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 0x000001A25A51DCF0, 16 bytes long.
 Data: <@ RZ&#162;           > 40 06 52 5A A2 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001A25A520640, 40 bytes long.
 Data: <&#240;&#220;QZ&#162;   &#240; RZ&#162;   > F0 DC 51 5A A2 01 00 00 F0 14 52 5A A2 01 00 00 
{69} normal block at 0x000001A25A51DBB0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A25A51D570, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A25A51DB60, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A25A51CF30, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A25A51DB10, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A25A51D840, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A25A51DAC0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A25A51DA70, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A25A51D070, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A25A51D7F0, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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