Task 38614320

Name MCL1_A38_A24_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND6165_0
Workunit 31566687
Created 17 Apr 2026, 13:08:13 UTC
Sent 17 Apr 2026, 13:08:15 UTC
Report deadline 22 Apr 2026, 13:08:15 UTC
Received 17 Apr 2026, 15:21:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 582876
Run time 2 hours 11 min 17 sec
CPU time 2 hours 11 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,169.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 475.43 MB
Peak swap size 8.10 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:11:08 (26052): wrapper (7.9.26016): starting
15:11:08 (26052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
15:11:09 (26052): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:09 (26052): 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 'D:\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 'D:\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
17:19:47 (26052): C:/Windows/system32/cmd.exe exited; CPU time 7877.593750
17:19:47 (26052): 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: 122118101 bytes.
Dumping objects ->
{3835230} normal block at 0x0000023AE09B05C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000023AE09B1350, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835208} normal block at 0x0000023AE09B0B70, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835197} normal block at 0x0000023AE09B12E0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x0000023AE09B0F60, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835155} normal block at 0x0000023AE09DCA50, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835144} normal block at 0x0000023AE0A3F320, 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) : {3835141} normal block at 0x0000023ADED1DA30, 8 bytes long.
 Data: <  &#203;&#222;:   > 00 00 CB DE 3A 02 00 00 
{3834541} normal block at 0x0000023AE0A3F480, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833960} normal block at 0x0000023ADED1D9E0, 8 bytes long.
 Data: < &#167;&#212;&#222;:   > 10 A7 D4 DE 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023ADED10850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023ADED122B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000023ADED25270, 16 bytes long.
 Data: <&#200;c&#210;&#222;:           > C8 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023ADED250E0, 16 bytes long.
 Data: <&#160;c&#210;&#222;:           > A0 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023ADED1F270, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000023ADED25D10, 16 bytes long.
 Data: <xc&#210;&#222;:           > 78 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023ADED259A0, 16 bytes long.
 Data: <Pc&#210;&#222;:           > 50 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023ADED25BD0, 16 bytes long.
 Data: <(c&#210;&#222;:           > 28 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023ADED25EF0, 16 bytes long.
 Data: < c&#210;&#222;:           > 00 63 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023ADED20D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000023ADED25220, 16 bytes long.
 Data: <X &#209;&#222;:           > 58 03 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023ADED1F870, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000023ADED253B0, 16 bytes long.
 Data: <0 &#209;&#222;:           > 30 03 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023ADED25FE0, 16 bytes long.
 Data: <  &#209;&#222;:           > 08 03 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023ADED254A0, 16 bytes long.
 Data: <&#224; &#209;&#222;:           > E0 02 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023ADED25C70, 16 bytes long.
 Data: <&#184; &#209;&#222;:           > B8 02 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023ADED25B80, 16 bytes long.
 Data: <  &#209;&#222;:           > 90 02 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023ADED25360, 16 bytes long.
 Data: <h &#209;&#222;:           > 68 02 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023ADED1F810, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000023ADED25400, 16 bytes long.
 Data: <@ &#209;&#222;:           > 40 02 D1 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023ADED10240, 320 bytes long.
 Data: < T&#210;&#222;:    &#248;&#209;&#222;:   > 00 54 D2 DE 3A 02 00 00 10 F8 D1 DE 3A 02 00 00 
{273} normal block at 0x0000023ADED25590, 16 bytes long.
 Data: <&#224;b&#210;&#222;:           > E0 62 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023ADED25130, 16 bytes long.
 Data: <&#184;b&#210;&#222;:           > B8 62 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023ADED1F450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000023ADED258B0, 16 bytes long.
 Data: < b&#210;&#222;:           > 90 62 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023ADED1F390, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000023ADED25F90, 16 bytes long.
 Data: <&#216;a&#210;&#222;:           > D8 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023ADED257C0, 16 bytes long.
 Data: <&#176;a&#210;&#222;:           > B0 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023ADED259F0, 16 bytes long.
 Data: < a&#210;&#222;:           > 88 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023ADED25310, 16 bytes long.
 Data: <`a&#210;&#222;:           > 60 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023ADED251D0, 16 bytes long.
 Data: <8a&#210;&#222;:           > 38 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023ADED25810, 16 bytes long.
 Data: < a&#210;&#222;:           > 10 61 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023ADED25C20, 16 bytes long.
 Data: <  &#210;&#222;:           > 80 10 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023ADED21080, 40 bytes long.
 Data: < \&#210;&#222;:   P&#202; &#224;:   > 20 5C D2 DE 3A 02 00 00 50 CA 9D E0 3A 02 00 00 
{259} normal block at 0x0000023ADED25680, 16 bytes long.
 Data: <&#240;`&#210;&#222;:           > F0 60 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023ADED25180, 16 bytes long.
 Data: <&#200;`&#210;&#222;:           > C8 60 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023ADED1FCF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000023ADED25CC0, 16 bytes long.
 Data: <&#160;`&#210;&#222;:           > A0 60 D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000023ADED260A0, 992 bytes long.
 Data: <&#192;\&#210;&#222;:   &#240;&#252;&#209;&#222;:   > C0 5C D2 DE 3A 02 00 00 F0 FC D1 DE 3A 02 00 00 
{91} normal block at 0x0000023ADED1F2D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000023ADED1D3F0, 16 bytes long.
 Data: <P &#210;&#222;:           > 50 0E D2 DE 3A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000023ADED20E50, 40 bytes long.
 Data: <&#240;&#211;&#209;&#222;:   &#208;&#242;&#209;&#222;:   > F0 D3 D1 DE 3A 02 00 00 D0 F2 D1 DE 3A 02 00 00 
{68} normal block at 0x0000023ADED1D620, 16 bytes long.
 Data: < &#234; -&#247;           > 80 EA 1C 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023ADED1D940, 16 bytes long.
 Data: <@&#233; -&#247;           > 40 E9 1C 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023ADED1D080, 16 bytes long.
 Data: <&#248;W -&#247;           > F8 57 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023ADED1D670, 16 bytes long.
 Data: <&#216;W -&#247;           > D8 57 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023ADED1CEA0, 16 bytes long.
 Data: <P  -&#247;           > 50 04 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023ADED1D030, 16 bytes long.
 Data: <0  -&#247;           > 30 04 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023ADED1D6C0, 16 bytes long.
 Data: <&#224;  -&#247;           > E0 02 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023ADED1D800, 16 bytes long.
 Data: <   -&#247;           > 10 04 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023ADED1D990, 16 bytes long.
 Data: <p  -&#247;           > 70 04 19 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023ADED1CFE0, 16 bytes long.
 Data: < &#192; -&#247;           > 18 C0 17 2D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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