Task 38629181

Name MCL1_RE_A33_A07_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND0434_2
Workunit 31576716
Created 25 Apr 2026, 1:43:38 UTC
Sent 25 Apr 2026, 1:43:43 UTC
Report deadline 30 Apr 2026, 1:43:43 UTC
Received 25 Apr 2026, 10:45:47 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 1 hours 44 min 25 sec
CPU time 1 hours 44 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 59,039.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 578.04 MB
Peak swap size 9.76 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:02:46 (5316): wrapper (7.9.26016): starting
11:02:46 (5316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A07_0.pdb
QB_A33_A07_0.xml
QB_A33_A07.inpcrd
QB_A33_A07_input.yaml
QB_A33_A07.pdb
QB_A33_A07.prmtop
QB_A33_A07_sys.xml
run.bat
run.sh
11:02:47 (5316): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:02:47 (5316): 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
12:45:32 (5316): C:/Windows/system32/cmd.exe exited; CPU time 6265.171875
12:45:32 (5316): 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: 78569935 bytes.
Dumping objects ->
{3835456} normal block at 0x000001CB3653DBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001CB34965DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835434} normal block at 0x000001CB34965EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835423} normal block at 0x000001CB34965D30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835412} normal block at 0x000001CB34965B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835381} normal block at 0x000001CB36588380, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835370} normal block at 0x000001CB3659FBD0, 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) : {3835367} normal block at 0x000001CB3495E940, 8 bytes long.
 Data: <  &#147;4&#203;   > 00 00 93 34 CB 01 00 00 
{3834649} normal block at 0x000001CB3659FB20, 102 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 0x000001CB3495E8F0, 8 bytes long.
 Data: < &#215;&#148;4&#203;   > 20 D7 94 34 CB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CB34951F30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CB34953020, 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 0x000001CB34967070, 16 bytes long.
 Data: <&#200;w&#150;4&#203;           > C8 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CB349668A0, 16 bytes long.
 Data: <&#160;w&#150;4&#203;           > A0 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CB349620D0, 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 0x000001CB34966580, 16 bytes long.
 Data: <xw&#150;4&#203;           > 78 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CB349672F0, 16 bytes long.
 Data: <Pw&#150;4&#203;           > 50 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CB34966EE0, 16 bytes long.
 Data: <(w&#150;4&#203;           > 28 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CB34966E40, 16 bytes long.
 Data: < w&#150;4&#203;           > 00 77 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CB349658D0, 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 0x000001CB34966D00, 16 bytes long.
 Data: <&#248; &#150;4&#203;           > F8 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CB34962550, 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 0x000001CB34966BC0, 16 bytes long.
 Data: <&#208; &#150;4&#203;           > D0 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CB34966DA0, 16 bytes long.
 Data: <&#168; &#150;4&#203;           > A8 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CB34966C60, 16 bytes long.
 Data: <  &#150;4&#203;           > 80 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CB34967020, 16 bytes long.
 Data: <X &#150;4&#203;           > 58 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CB34966B70, 16 bytes long.
 Data: <0 &#150;4&#203;           > 30 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CB34966800, 16 bytes long.
 Data: <  &#150;4&#203;           > 08 18 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CB34962070, 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 0x000001CB34966A30, 16 bytes long.
 Data: <&#224; &#150;4&#203;           > E0 17 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CB349617E0, 320 bytes long.
 Data: <0j&#150;4&#203;   p &#150;4&#203;   > 30 6A 96 34 CB 01 00 00 70 20 96 34 CB 01 00 00 
{274} normal block at 0x000001CB34967250, 16 bytes long.
 Data: <&#224;v&#150;4&#203;           > E0 76 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CB34966CB0, 16 bytes long.
 Data: <&#184;v&#150;4&#203;           > B8 76 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CB34962670, 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 0x000001CB34966C10, 16 bytes long.
 Data: < v&#150;4&#203;           > 90 76 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CB34961A70, 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 0x000001CB349666C0, 16 bytes long.
 Data: <&#216;u&#150;4&#203;           > D8 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CB34966F30, 16 bytes long.
 Data: <&#176;u&#150;4&#203;           > B0 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CB349664E0, 16 bytes long.
 Data: < u&#150;4&#203;           > 88 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CB349669E0, 16 bytes long.
 Data: <`u&#150;4&#203;           > 60 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CB34967110, 16 bytes long.
 Data: <8u&#150;4&#203;           > 38 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CB34966FD0, 16 bytes long.
 Data: < u&#150;4&#203;           > 10 75 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CB34966E90, 16 bytes long.
 Data: <`_&#150;4&#203;           > 60 5F 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CB34965F60, 40 bytes long.
 Data: < n&#150;4&#203;    &#131;X6&#203;   > 90 6E 96 34 CB 01 00 00 80 83 58 36 CB 01 00 00 
{260} normal block at 0x000001CB349665D0, 16 bytes long.
 Data: <&#240;t&#150;4&#203;           > F0 74 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CB34967430, 16 bytes long.
 Data: <&#200;t&#150;4&#203;           > C8 74 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CB34961A10, 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 0x000001CB34966D50, 16 bytes long.
 Data: <&#160;t&#150;4&#203;           > A0 74 96 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001CB349674A0, 992 bytes long.
 Data: <Pm&#150;4&#203;     &#150;4&#203;   > 50 6D 96 34 CB 01 00 00 10 1A 96 34 CB 01 00 00 
{92} normal block at 0x000001CB349619B0, 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 0x000001CB3495ECB0, 16 bytes long.
 Data: <&#176;&#210;&#148;4&#203;           > B0 D2 94 34 CB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001CB3494D2B0, 40 bytes long.
 Data: <&#176;&#236;&#149;4&#203;   &#176; &#150;4&#203;   > B0 EC 95 34 CB 01 00 00 B0 19 96 34 CB 01 00 00 
{69} normal block at 0x000001CB3495E1C0, 16 bytes long.
 Data: < &#234;l&#238;&#246;           > 80 EA 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CB3495EBC0, 16 bytes long.
 Data: <@&#233;l&#238;&#246;           > 40 E9 6C EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CB3495E3F0, 16 bytes long.
 Data: <&#248;Wi&#238;&#246;           > F8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CB3495E490, 16 bytes long.
 Data: <&#216;Wi&#238;&#246;           > D8 57 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CB3495E8A0, 16 bytes long.
 Data: <P i&#238;&#246;           > 50 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CB3495EE90, 16 bytes long.
 Data: <0 i&#238;&#246;           > 30 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CB3495EEE0, 16 bytes long.
 Data: <&#224; i&#238;&#246;           > E0 02 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CB3495E080, 16 bytes long.
 Data: <  i&#238;&#246;           > 10 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CB3495E440, 16 bytes long.
 Data: <p i&#238;&#246;           > 70 04 69 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001CB3495E120, 16 bytes long.
 Data: < &#192;g&#238;&#246;           > 18 C0 67 EE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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