Task 38628987

Name MCL1_RE_A34_A40_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND3073_0
Workunit 31578545
Created 24 Apr 2026, 23:59:01 UTC
Sent 24 Apr 2026, 23:59:05 UTC
Report deadline 29 Apr 2026, 23:59:05 UTC
Received 25 Apr 2026, 9:02:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652229
Run time 1 hours 45 min 12 sec
CPU time 1 hours 42 min 28 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 566.79 MB
Peak swap size 9.74 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:17:29 (11120): wrapper (7.9.26016): starting
09:17:29 (11120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A40_0.pdb
QB_A34_A40_0.xml
QB_A34_A40.inpcrd
QB_A34_A40_input.yaml
QB_A34_A40.pdb
QB_A34_A40.prmtop
QB_A34_A40_sys.xml
run.bat
run.sh
09:17:30 (11120): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:30 (11120): 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
11:02:03 (11120): C:/Windows/system32/cmd.exe exited; CPU time 6148.078125
11:02:03 (11120): 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: 79130811 bytes.
Dumping objects ->
{3835456} normal block at 0x0000022F9900D280, 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 0x0000022F98FB4FC0, 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 0x0000022F98FB4E00, 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 0x0000022F98FB4B60, 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 0x0000022F98FB4D90, 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 0x0000022F9AD286A0, 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 0x0000022F9AD3E470, 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 0x0000022F98FAD3E0, 8 bytes long.
 Data: <  S /   > 00 00 53 99 2F 02 00 00 
{3834649} normal block at 0x0000022F9AD3E3C0, 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 0x0000022F98FADED0, 8 bytes long.
 Data: <P&#215;&#249; /   > 50 D7 F9 98 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022F98FA12D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022F98FA1A00, 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 0x0000022F98FB5660, 16 bytes long.
 Data: <&#184;g&#251; /           > B8 67 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022F98FB5610, 16 bytes long.
 Data: < g&#251; /           > 90 67 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F98FB0BE0, 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 0x0000022F98FB6240, 16 bytes long.
 Data: <hg&#251; /           > 68 67 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022F98FB61A0, 16 bytes long.
 Data: <@g&#251; /           > 40 67 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F98FB6380, 16 bytes long.
 Data: < g&#251; /           > 18 67 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F98FB6150, 16 bytes long.
 Data: <&#240;f&#251; /           > F0 66 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F98FB4930, 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 0x0000022F98FB5750, 16 bytes long.
 Data: <&#232; &#251; /           > E8 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F98FB1180, 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 0x0000022F98FB5DE0, 16 bytes long.
 Data: <&#192; &#251; /           > C0 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022F98FB5D90, 16 bytes long.
 Data: <  &#251; /           > 98 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F98FB57A0, 16 bytes long.
 Data: <p &#251; /           > 70 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F98FB5520, 16 bytes long.
 Data: <H &#251; /           > 48 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F98FB6100, 16 bytes long.
 Data: <  &#251; /           > 20 08 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F98FB5FC0, 16 bytes long.
 Data: <&#248; &#251; /           > F8 07 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F98FB18A0, 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 0x0000022F98FB5D40, 16 bytes long.
 Data: <&#208; &#251; /           > D0 07 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F98FB07D0, 320 bytes long.
 Data: <@]&#251; /   &#160; &#251; /   > 40 5D FB 98 2F 02 00 00 A0 18 FB 98 2F 02 00 00 
{274} normal block at 0x0000022F98FB5A20, 16 bytes long.
 Data: <&#208;f&#251; /           > D0 66 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F98FB5840, 16 bytes long.
 Data: <&#168;f&#251; /           > A8 66 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F98FB1360, 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 0x0000022F98FB5700, 16 bytes long.
 Data: < f&#251; /           > 80 66 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022F98FB16C0, 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 0x0000022F98FB5B10, 16 bytes long.
 Data: <&#200;e&#251; /           > C8 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F98FB5930, 16 bytes long.
 Data: <&#160;e&#251; /           > A0 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F98FB5F70, 16 bytes long.
 Data: <xe&#251; /           > 78 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F98FB5C00, 16 bytes long.
 Data: <Pe&#251; /           > 50 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F98FB5F20, 16 bytes long.
 Data: <(e&#251; /           > 28 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F98FB5BB0, 16 bytes long.
 Data: < e&#251; /           > 00 65 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F98FB5CA0, 16 bytes long.
 Data: <pN&#251; /           > 70 4E FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F98FB4E70, 40 bytes long.
 Data: <&#160;\&#251; /   &#160;&#134;&#210;&#154;/   > A0 5C FB 98 2F 02 00 00 A0 86 D2 9A 2F 02 00 00 
{260} normal block at 0x0000022F98FB5AC0, 16 bytes long.
 Data: <&#224;d&#251; /           > E0 64 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022F98FB6290, 16 bytes long.
 Data: <&#184;d&#251; /           > B8 64 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F98FB0FA0, 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 0x0000022F98FB6010, 16 bytes long.
 Data: < d&#251; /           > 90 64 FB 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022F98FB6490, 992 bytes long.
 Data: < `&#251; /   &#160; &#251; /   > 10 60 FB 98 2F 02 00 00 A0 0F FB 98 2F 02 00 00 
{92} normal block at 0x0000022F98FB13C0, 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 0x0000022F98FADCA0, 16 bytes long.
 Data: <&#224;&#227;&#249; /           > E0 E3 F9 98 2F 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022F98F9E3E0, 40 bytes long.
 Data: <&#160;&#220;&#250; /   &#192; &#251; /   > A0 DC FA 98 2F 02 00 00 C0 13 FB 98 2F 02 00 00 
{69} normal block at 0x0000022F98FAD9D0, 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 0x0000022F98FAD390, 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 0x0000022F98FAD980, 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 0x0000022F98FADA20, 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 0x0000022F98FADDE0, 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 0x0000022F98FAD340, 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 0x0000022F98FAD610, 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 0x0000022F98FADD90, 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 0x0000022F98FAD160, 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 0x0000022F98FAD1B0, 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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