Task 38617891

Name MCL1_A34_A04_r0_2-QUICO_ATM_OpenFF_MCL1-4-6-RND2492_1
Workunit 31568623
Created 18 Apr 2026, 8:16:25 UTC
Sent 18 Apr 2026, 8:16:34 UTC
Report deadline 23 Apr 2026, 8:16:34 UTC
Received 18 Apr 2026, 10:38:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636922
Run time 2 hours 22 min 9 sec
CPU time 2 hours 25 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,984.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 482.33 MB
Peak swap size 12.53 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:17:18 (39892): wrapper (7.9.26016): starting
04:17:18 (39892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
04:17:19 (39892): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:17:19 (39892): 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
06:38:14 (39892): C:/Windows/system32/cmd.exe exited; CPU time 8708.359375
06:38:14 (39892): 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: 145765207 bytes.
Dumping objects ->
{3835594} normal block at 0x0000027FCCC80DF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x0000027FCCC811E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x0000027FCCC80990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835561} normal block at 0x0000027FCCC81170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x0000027FCCC80840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835519} normal block at 0x0000027FCCD7F9B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x0000027FCCD981B0, 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) : {3835505} normal block at 0x0000027FCB0DF230, 8 bytes long.
 Data: <   &#203;    > 00 00 06 CB 7F 02 00 00 
{3834715} normal block at 0x0000027FCCD98890, 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 0x0000027FCB0DF6E0, 8 bytes long.
 Data: < &#234; &#203;    > 10 EA 1A CB 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027FCB0CEA00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000027FCB0C9E90, 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 0x0000027FCB0DF140, 16 bytes long.
 Data: <&#200;  &#203;            > C8 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027FCB0DF4B0, 16 bytes long.
 Data: <&#160;  &#203;            > A0 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027FCB0DAED0, 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 0x0000027FCB0DF690, 16 bytes long.
 Data: <x  &#203;            > 78 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027FCB0DF0F0, 16 bytes long.
 Data: <P  &#203;            > 50 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027FCB0DF0A0, 16 bytes long.
 Data: <(  &#203;            > 28 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027FCB0DF050, 16 bytes long.
 Data: <   &#203;            > 00 01 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027FCB0D9790, 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 0x0000027FCB0DFC80, 16 bytes long.
 Data: <H&#131; &#203;            > 48 83 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027FCB0DB5F0, 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 0x0000027FCB0DF000, 16 bytes long.
 Data: < &#131; &#203;            > 20 83 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027FCB0DEE70, 16 bytes long.
 Data: <&#248;&#130; &#203;            > F8 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027FCB0DF460, 16 bytes long.
 Data: <&#208;&#130; &#203;            > D0 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027FCB0DED80, 16 bytes long.
 Data: <&#168;&#130; &#203;            > A8 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027FCB0DFC30, 16 bytes long.
 Data: < &#130; &#203;            > 80 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027FCB0DF550, 16 bytes long.
 Data: <X&#130; &#203;            > 58 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027FCB0DBA10, 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 0x0000027FCB0DF5F0, 16 bytes long.
 Data: <0&#130; &#203;            > 30 82 0C CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027FCB0C8230, 320 bytes long.
 Data: <&#240;&#245; &#203;     &#186; &#203;    > F0 F5 0D CB 7F 02 00 00 10 BA 0D CB 7F 02 00 00 
{280} normal block at 0x0000027FCB0DFAA0, 16 bytes long.
 Data: <&#224;  &#203;            > E0 00 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027FCB0DF370, 16 bytes long.
 Data: <&#184;  &#203;            > B8 00 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027FCB0DB950, 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 0x0000027FCB0DED30, 16 bytes long.
 Data: <   &#203;            > 90 00 0E CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027FCB0DB2F0, 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 0x0000027FCB0DF500, 16 bytes long.
 Data: <&#216;&#255; &#203;            > D8 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027FCB0DF320, 16 bytes long.
 Data: <&#176;&#255; &#203;            > B0 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027FCB0DF3C0, 16 bytes long.
 Data: < &#255; &#203;            > 88 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027FCB0DFAF0, 16 bytes long.
 Data: <`&#255; &#203;            > 60 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027FCB0DF730, 16 bytes long.
 Data: <8&#255; &#203;            > 38 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027FCB0DFBE0, 16 bytes long.
 Data: < &#255; &#203;            > 10 FF 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027FCB0DF2D0, 16 bytes long.
 Data: <   &#203;            > 00 98 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027FCB0D9800, 40 bytes long.
 Data: <&#208;&#242; &#203;    &#176;&#249;&#215;&#204;    > D0 F2 0D CB 7F 02 00 00 B0 F9 D7 CC 7F 02 00 00 
{266} normal block at 0x0000027FCB0DEFB0, 16 bytes long.
 Data: <&#240;&#254; &#203;            > F0 FE 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027FCB0DFB40, 16 bytes long.
 Data: <&#200;&#254; &#203;            > C8 FE 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027FCB0DB230, 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 0x0000027FCB0DEF60, 16 bytes long.
 Data: <&#160;&#254; &#203;            > A0 FE 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027FCB0DFEA0, 992 bytes long.
 Data: <`&#239; &#203;    0&#178; &#203;    > 60 EF 0D CB 7F 02 00 00 30 B2 0D CB 7F 02 00 00 
{98} normal block at 0x0000027FCB0DB890, 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 0x0000027FCB0CCC60, 16 bytes long.
 Data: <&#176;&#150; &#203;            > B0 96 0D CB 7F 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000027FCB0D96B0, 40 bytes long.
 Data: <`&#204; &#203;     &#184; &#203;    > 60 CC 0C CB 7F 02 00 00 90 B8 0D CB 7F 02 00 00 
{75} normal block at 0x0000027FCB0CCBC0, 16 bytes long.
 Data: < &#234;0 &#247;           > 80 EA 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027FCB0CD070, 16 bytes long.
 Data: <@&#233;0 &#247;           > 40 E9 30 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027FCB0CC580, 16 bytes long.
 Data: <&#248;W- &#247;           > F8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027FCB0CCD00, 16 bytes long.
 Data: <&#216;W- &#247;           > D8 57 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027FCB0CCB70, 16 bytes long.
 Data: <P - &#247;           > 50 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027FCB0CC530, 16 bytes long.
 Data: <0 - &#247;           > 30 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027FCB0CCA30, 16 bytes long.
 Data: <&#224; - &#247;           > E0 02 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027FCB0CC4E0, 16 bytes long.
 Data: <  - &#247;           > 10 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027FCB0CD390, 16 bytes long.
 Data: <p - &#247;           > 70 04 2D 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027FCB0CCB20, 16 bytes long.
 Data: < &#192;+ &#247;           > 18 C0 2B 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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