Task 38629079

Name MCL1_RE_A06_A05_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND8436_0
Workunit 31578628
Created 25 Apr 2026, 0:58:12 UTC
Sent 25 Apr 2026, 0:58:30 UTC
Report deadline 30 Apr 2026, 0:58:30 UTC
Received 25 Apr 2026, 15:57:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629115
Run time 3 hours 36 min 57 sec
CPU time 3 hours 18 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.41 MB
Peak swap size 2.01 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:41:41 (11628): wrapper (7.9.26016): starting
11:41:41 (11628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A05_0.pdb
QB_A06_A05_0.xml
QB_A06_A05.inpcrd
QB_A06_A05_input.yaml
QB_A06_A05.pdb
QB_A06_A05.prmtop
QB_A06_A05_sys.xml
run.bat
run.sh
11:41:42 (11628): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:41:42 (11628): 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.
21:19:58 (8816): wrapper (7.9.26016): starting
21:19:58 (8816): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; C:\ProgramData\BOINC\slots\0\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:56:54 (8816): C:/Windows/system32/cmd.exe exited; CPU time 11919.968750
00:56:54 (8816): 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: 200410270 bytes.
Dumping objects ->
{1789} normal block at 0x0000028A0DCE57E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1778} normal block at 0x0000028A0DCE5930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1767} normal block at 0x0000028A0DCE5850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1756} normal block at 0x0000028A0DCE5380, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1745} normal block at 0x0000028A0DCE5310, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1714} normal block at 0x0000028A0DCCEC80, 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) : {1701} normal block at 0x0000028A0DCE6C50, 8 bytes long.
 Data: <        > 00 00 0C 0E 8A 02 00 00 
{310} normal block at 0x0000028A0DCE6570, 8 bytes long.
 Data: < u      > 00 75 CE 0D 8A 02 00 00 
{301} normal block at 0x0000028A0DCD1DA0, 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 0x0000028A0DCE6700, 16 bytes long.
 Data: < t              > 08 74 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000028A0DCE6980, 16 bytes long.
 Data: < s              > E0 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028A0DCDFBF0, 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 0x0000028A0DCE66B0, 16 bytes long.
 Data: < s              > B8 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028A0DCE6200, 16 bytes long.
 Data: < s              > 90 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028A0DCE6340, 16 bytes long.
 Data: <hs              > 68 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028A0DCE5EE0, 16 bytes long.
 Data: <@s              > 40 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028A0DCE53F0, 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 0x0000028A0DCE6250, 16 bytes long.
 Data: <                > B8 BC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028A0DCE03D0, 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 0x0000028A0DCE6520, 16 bytes long.
 Data: <                > 90 BC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028A0DCE5E90, 16 bytes long.
 Data: <h               > 68 BC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028A0DCE6610, 16 bytes long.
 Data: <@               > 40 BC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028A0DCE6C00, 16 bytes long.
 Data: <                > 18 BC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028A0DCE6D40, 16 bytes long.
 Data: <                > F0 BB CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028A0DCE6070, 16 bytes long.
 Data: <                > C8 BB CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028A0DCDFB90, 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 0x0000028A0DCE64D0, 16 bytes long.
 Data: <                > A0 BB CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028A0DCCBBA0, 320 bytes long.
 Data: < d              > D0 64 CE 0D 8A 02 00 00 90 FB CD 0D 8A 02 00 00 
{280} normal block at 0x0000028A0DCE63E0, 16 bytes long.
 Data: < s              > 20 73 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028A0DCE6CF0, 16 bytes long.
 Data: < r              > F8 72 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028A0DCDFD10, 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 0x0000028A0DCE6480, 16 bytes long.
 Data: < r              > D0 72 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028A0DCE06D0, 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 0x0000028A0DCE60C0, 16 bytes long.
 Data: < r              > 18 72 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028A0DCE6020, 16 bytes long.
 Data: < q              > F0 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028A0DCE61B0, 16 bytes long.
 Data: < q              > C8 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028A0DCE65C0, 16 bytes long.
 Data: < q              > A0 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028A0DCE6430, 16 bytes long.
 Data: <xq              > 78 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028A0DCE6D90, 16 bytes long.
 Data: <Pq              > 50 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028A0DCE6660, 16 bytes long.
 Data: < X              > C0 58 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028A0DCE58C0, 40 bytes long.
 Data: <`f              > 60 66 CE 0D 8A 02 00 00 80 EC CC 0D 8A 02 00 00 
{266} normal block at 0x0000028A0DCE5E40, 16 bytes long.
 Data: <0q              > 30 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028A0DCE6110, 16 bytes long.
 Data: < q              > 08 71 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028A0DCE0A90, 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 0x0000028A0DCE6CA0, 16 bytes long.
 Data: < p              > E0 70 CE 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028A0DCE70E0, 992 bytes long.
 Data: < l              > A0 6C CE 0D 8A 02 00 00 90 0A CE 0D 8A 02 00 00 
{98} normal block at 0x0000028A0DCE02B0, 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 0x0000028A0DCDE150, 16 bytes long.
 Data: <                > 10 EC CC 0D 8A 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000028A0DCCEC10, 40 bytes long.
 Data: <P               > 50 E1 CD 0D 8A 02 00 00 B0 02 CE 0D 8A 02 00 00 
{73} normal block at 0x0000028A0DCDDD90, 16 bytes long.
 Data: <                > 80 EA 09 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028A0DCDE7E0, 16 bytes long.
 Data: <@               > 40 E9 09 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028A0DCDE740, 16 bytes long.
 Data: < W              > F8 57 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028A0DCDE100, 16 bytes long.
 Data: < W              > D8 57 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028A0DCDDE30, 16 bytes long.
 Data: <P               > 50 04 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028A0DCDDA70, 16 bytes long.
 Data: <0               > 30 04 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028A0DCDD930, 16 bytes long.
 Data: <                > E0 02 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028A0DCDD890, 16 bytes long.
 Data: <                > 10 04 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028A0DCDDFC0, 16 bytes long.
 Data: <p               > 70 04 06 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028A0DCDE6F0, 16 bytes long.
 Data: <                > 18 C0 04 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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