Task 38644905

Name p38_3_A13_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8253_0
Workunit 31590137
Created 10 May 2026, 12:20:13 UTC
Sent 10 May 2026, 12:20:19 UTC
Report deadline 15 May 2026, 12:20:19 UTC
Received 10 May 2026, 16:36:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 3 hours 37 min 3 sec
CPU time 3 hours 14 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.03 MB
Peak swap size 7.21 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:00:12 (9276): wrapper (7.9.26016): starting
06:00:12 (9276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
06:00:14 (9276): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:00:14 (9276): 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
09:36:22 (9276): C:/Windows/system32/cmd.exe exited; CPU time 11691.109375
09:36:22 (9276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 169818319 bytes.
Dumping objects ->
{3835649} normal block at 0x0000027D726A50F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000027D70984C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000027D70984E90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000027D70984E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000027D70984BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000027D725FC880, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000027D70A513A0, 155 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) : {3835560} normal block at 0x0000027D7097B190, 8 bytes long.
 Data: <  &#148;p}   > 00 00 94 70 7D 02 00 00 
{3834734} normal block at 0x0000027D70A512C0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000027D7097AC40, 8 bytes long.
 Data: < %mr}   > 20 25 6D 72 7D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027D7097F180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027D70976030, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000027D709855D0, 16 bytes long.
 Data: < f p}           > 88 66 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027D70985E40, 16 bytes long.
 Data: <`f p}           > 60 66 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027D7097CE30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000027D709853F0, 16 bytes long.
 Data: <8f p}           > 38 66 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027D70986250, 16 bytes long.
 Data: < f p}           > 10 66 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027D70985800, 16 bytes long.
 Data: <&#232;e p}           > E8 65 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027D709858A0, 16 bytes long.
 Data: <&#192;e p}           > C0 65 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027D70984CD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000027D70986070, 16 bytes long.
 Data: <H &#151;p}           > 48 8D 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027D7097D1F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000027D70985850, 16 bytes long.
 Data: <  &#151;p}           > 20 8D 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027D70985620, 16 bytes long.
 Data: <&#248;&#140;&#151;p}           > F8 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027D709860C0, 16 bytes long.
 Data: <&#208;&#140;&#151;p}           > D0 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027D70985C60, 16 bytes long.
 Data: <&#168;&#140;&#151;p}           > A8 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027D70985D00, 16 bytes long.
 Data: < &#140;&#151;p}           > 80 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027D70985DA0, 16 bytes long.
 Data: <X&#140;&#151;p}           > 58 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027D7097CBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000027D70986200, 16 bytes long.
 Data: <0&#140;&#151;p}           > 30 8C 97 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027D70978C30, 320 bytes long.
 Data: < b p}   &#240;&#203;&#151;p}   > 00 62 98 70 7D 02 00 00 F0 CB 97 70 7D 02 00 00 
{277} normal block at 0x0000027D70985530, 16 bytes long.
 Data: <&#160;e p}           > A0 65 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027D709853A0, 16 bytes long.
 Data: <xe p}           > 78 65 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027D7097C7D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000027D70985C10, 16 bytes long.
 Data: <Pe p}           > 50 65 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027D7097C710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000027D709861B0, 16 bytes long.
 Data: < d p}           > 98 64 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027D70985A80, 16 bytes long.
 Data: <pd p}           > 70 64 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027D709854E0, 16 bytes long.
 Data: <Hd p}           > 48 64 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027D709857B0, 16 bytes long.
 Data: < d p}           > 20 64 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027D70985CB0, 16 bytes long.
 Data: <&#248;c p}           > F8 63 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027D70985F80, 16 bytes long.
 Data: <&#208;c p}           > D0 63 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027D70985440, 16 bytes long.
 Data: <&#176;M p}           > B0 4D 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027D70984DB0, 40 bytes long.
 Data: <@T p}    &#200;_r}   > 40 54 98 70 7D 02 00 00 80 C8 5F 72 7D 02 00 00 
{263} normal block at 0x0000027D70985580, 16 bytes long.
 Data: <&#176;c p}           > B0 63 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027D70986110, 16 bytes long.
 Data: < c p}           > 88 63 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027D7097D430, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000027D709862F0, 16 bytes long.
 Data: <`c p}           > 60 63 98 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027D70986360, 992 bytes long.
 Data: <&#240;b p}   0&#212;&#151;p}   > F0 62 98 70 7D 02 00 00 30 D4 97 70 7D 02 00 00 
{95} normal block at 0x0000027D7097CF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000027D7097B0A0, 16 bytes long.
 Data: <P&#195;&#150;p}           > 50 C3 96 70 7D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027D7096C350, 40 bytes long.
 Data: <&#160;&#176;&#151;p}   P&#207;&#151;p}   > A0 B0 97 70 7D 02 00 00 50 CF 97 70 7D 02 00 00 
{72} normal block at 0x0000027D7097B050, 16 bytes long.
 Data: < &#234;);&#247;           > 80 EA 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027D7097A9C0, 16 bytes long.
 Data: <@&#233;);&#247;           > 40 E9 29 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027D7097A920, 16 bytes long.
 Data: <&#248;W&;&#247;           > F8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027D7097A970, 16 bytes long.
 Data: <&#216;W&;&#247;           > D8 57 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027D7097AF60, 16 bytes long.
 Data: <P &;&#247;           > 50 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027D7097AA10, 16 bytes long.
 Data: <0 &;&#247;           > 30 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027D7097B5F0, 16 bytes long.
 Data: <&#224; &;&#247;           > E0 02 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027D7097B2D0, 16 bytes long.
 Data: <  &;&#247;           > 10 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027D7097B3C0, 16 bytes long.
 Data: <p &;&#247;           > 70 04 26 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027D7097B0F0, 16 bytes long.
 Data: < &#192;$;&#247;           > 18 C0 24 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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