Task 38602332

Name MCL1_A22_A24_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND2882_0
Workunit 31556758
Created 10 Apr 2026, 0:19:47 UTC
Sent 10 Apr 2026, 0:19:49 UTC
Report deadline 15 Apr 2026, 0:19:49 UTC
Received 10 Apr 2026, 2:40:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 2 hours 20 min 52 sec
CPU time 2 hours 22 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 495.19 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:20:56 (24008): wrapper (7.9.26016): starting
02:20:56 (24008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
02:20:57 (24008): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:20:57 (24008): 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
04:40:19 (24008): C:/Windows/system32/cmd.exe exited; CPU time 8564.000000
04:40:19 (24008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 128132695 bytes.
Dumping objects ->
{3835318} normal block at 0x000001D4B312DA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001D4B312E500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001D4B312D690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001D4B312E570, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001D4B0A04E10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001D4B3179930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001D4B318E8A0, 102 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) : {3835229} normal block at 0x000001D4B09F9D30, 8 bytes long.
 Data: <  &#203;&#176;&#212;   > 00 00 CB B0 D4 01 00 00 
{3834583} normal block at 0x000001D4B318ED70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001D4B09F9560, 8 bytes long.
 Data: <&#176;&#159;&#162;&#176;&#212;   > B0 9F A2 B0 D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001D4B09F1780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D4B09FA460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001D4B0A06270, 16 bytes long.
 Data: <Xu&#160;&#176;&#212;           > 58 75 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D4B0A06E50, 16 bytes long.
 Data: <0u&#160;&#176;&#212;           > 30 75 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D4B0A02020, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001D4B0A06770, 16 bytes long.
 Data: < u&#160;&#176;&#212;           > 08 75 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D4B0A06900, 16 bytes long.
 Data: <&#224;t&#160;&#176;&#212;           > E0 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D4B0A066D0, 16 bytes long.
 Data: <&#184;t&#160;&#176;&#212;           > B8 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D4B0A068B0, 16 bytes long.
 Data: < t&#160;&#176;&#212;           > 90 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D4B0A05040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001D4B0A06680, 16 bytes long.
 Data: <x &#159;&#176;&#212;           > 78 07 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4B0A02500, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001D4B0A069F0, 16 bytes long.
 Data: <P &#159;&#176;&#212;           > 50 07 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D4B0A069A0, 16 bytes long.
 Data: <( &#159;&#176;&#212;           > 28 07 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D4B0A065E0, 16 bytes long.
 Data: <  &#159;&#176;&#212;           > 00 07 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D4B0A06720, 16 bytes long.
 Data: <&#216; &#159;&#176;&#212;           > D8 06 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D4B0A06D60, 16 bytes long.
 Data: <&#176; &#159;&#176;&#212;           > B0 06 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4B0A070D0, 16 bytes long.
 Data: <  &#159;&#176;&#212;           > 88 06 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4B0A021A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001D4B0A063B0, 16 bytes long.
 Data: <` &#159;&#176;&#212;           > 60 06 9F B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4B09F0660, 320 bytes long.
 Data: <&#176;c&#160;&#176;&#212;   &#160;!&#160;&#176;&#212;   > B0 63 A0 B0 D4 01 00 00 A0 21 A0 B0 D4 01 00 00 
{280} normal block at 0x000001D4B0A06D10, 16 bytes long.
 Data: <pt&#160;&#176;&#212;           > 70 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4B0A06C70, 16 bytes long.
 Data: <Ht&#160;&#176;&#212;           > 48 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D4B0A01F00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001D4B0A06590, 16 bytes long.
 Data: < t&#160;&#176;&#212;           > 20 74 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D4B0A02C80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001D4B0A06F40, 16 bytes long.
 Data: <hs&#160;&#176;&#212;           > 68 73 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D4B0A06E00, 16 bytes long.
 Data: <@s&#160;&#176;&#212;           > 40 73 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D4B0A06FE0, 16 bytes long.
 Data: < s&#160;&#176;&#212;           > 18 73 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4B0A06630, 16 bytes long.
 Data: <&#240;r&#160;&#176;&#212;           > F0 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D4B0A06450, 16 bytes long.
 Data: <&#200;r&#160;&#176;&#212;           > C8 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4B0A06810, 16 bytes long.
 Data: <&#160;r&#160;&#176;&#212;           > A0 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4B0A06400, 16 bytes long.
 Data: <&#208;O&#160;&#176;&#212;           > D0 4F A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4B0A04FD0, 40 bytes long.
 Data: < d&#160;&#176;&#212;   0  &#179;&#212;   > 00 64 A0 B0 D4 01 00 00 30 99 17 B3 D4 01 00 00 
{266} normal block at 0x000001D4B0A07120, 16 bytes long.
 Data: < r&#160;&#176;&#212;           > 80 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D4B0A06CC0, 16 bytes long.
 Data: <Xr&#160;&#176;&#212;           > 58 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4B0A02B60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001D4B0A06A40, 16 bytes long.
 Data: <0r&#160;&#176;&#212;           > 30 72 A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D4B0A07230, 992 bytes long.
 Data: <@j&#160;&#176;&#212;   `+&#160;&#176;&#212;   > 40 6A A0 B0 D4 01 00 00 60 2B A0 B0 D4 01 00 00 
{98} normal block at 0x000001D4B0A02080, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001D4B09F9880, 16 bytes long.
 Data: < N&#160;&#176;&#212;           > 80 4E A0 B0 D4 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001D4B0A04E80, 40 bytes long.
 Data: <  &#159;&#176;&#212;     &#160;&#176;&#212;   > 80 98 9F B0 D4 01 00 00 80 20 A0 B0 D4 01 00 00 
{75} normal block at 0x000001D4B09F9100, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D4B09F8E80, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D4B09F90B0, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D4B09F9B00, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D4B09F9AB0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D4B09F97E0, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D4B09F9420, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D4B09F96F0, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D4B09F9CE0, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D4B09F95B0, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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