Task 38640962

Name p38_3_A14_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND9234_1
Workunit 31587877
Created 2 May 2026, 2:34:15 UTC
Sent 2 May 2026, 2:34:36 UTC
Report deadline 7 May 2026, 2:34:36 UTC
Received 2 May 2026, 9:42:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651892
Run time 6 hours 21 min 57 sec
CPU time 6 hours 21 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,617.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.56 MB
Peak swap size 6.84 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:23:26 (15908): wrapper (7.9.26016): starting
05:23:26 (15908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A01_0.pdb
QB_A14_A01_0.xml
QB_A14_A01.inpcrd
QB_A14_A01_input.yaml
QB_A14_A01.pdb
QB_A14_A01.prmtop
QB_A14_A01_sys.xml
run.bat
run.sh
05:23:27 (15908): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:23:27 (15908): 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\6\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\6\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
11:41:52 (15908): C:/Windows/system32/cmd.exe exited; CPU time 22917.421875
11:41:52 (15908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 297178049 bytes.
Dumping objects ->
{3835360} normal block at 0x0000021C19F75CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x0000021C19F75C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x0000021C19F75BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000021C19F761C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000021C19F762A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x0000021C1BB96890, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835272} normal block at 0x0000021C19F6FFB0, 8 bytes long.
 Data: <  4     > 00 00 34 1A 1C 02 00 00 
{3833957} normal block at 0x0000021C19F70280, 8 bytes long.
 Data: <@&#171;&#170;     > 40 AB AA 1B 1C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021C19F71E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021C19F674C0, 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 0x0000021C19F76D10, 16 bytes long.
 Data: < v&#247;             > 98 76 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021C19F76F90, 16 bytes long.
 Data: <pv&#247;             > 70 76 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021C19F71570, 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 0x0000021C19F76CC0, 16 bytes long.
 Data: <Hv&#247;             > 48 76 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021C19F77120, 16 bytes long.
 Data: < v&#247;             > 20 76 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021C19F76DB0, 16 bytes long.
 Data: <&#248;u&#247;             > F8 75 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021C19F76C70, 16 bytes long.
 Data: <&#208;u&#247;             > D0 75 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021C19F75EB0, 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 0x0000021C19F76BD0, 16 bytes long.
 Data: <(&#159;&#246;             > 28 9F F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021C19F70AF0, 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 0x0000021C19F76B80, 16 bytes long.
 Data: < &#159;&#246;             > 00 9F F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021C19F769A0, 16 bytes long.
 Data: <&#216;&#158;&#246;             > D8 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021C19F76400, 16 bytes long.
 Data: <&#176;&#158;&#246;             > B0 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021C19F767C0, 16 bytes long.
 Data: < &#158;&#246;             > 88 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021C19F76F40, 16 bytes long.
 Data: <`&#158;&#246;             > 60 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021C19F764F0, 16 bytes long.
 Data: <8&#158;&#246;             > 38 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021C19F714B0, 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 0x0000021C19F76950, 16 bytes long.
 Data: < &#158;&#246;             > 10 9E F6 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021C19F69E10, 320 bytes long.
 Data: <Pi&#247;     &#176; &#247;     > 50 69 F7 19 1C 02 00 00 B0 14 F7 19 1C 02 00 00 
{274} normal block at 0x0000021C19F76B30, 16 bytes long.
 Data: <&#176;u&#247;             > B0 75 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021C19F76900, 16 bytes long.
 Data: < u&#247;             > 88 75 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021C19F70CD0, 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 0x0000021C19F76720, 16 bytes long.
 Data: <`u&#247;             > 60 75 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021C19F710F0, 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 0x0000021C19F76AE0, 16 bytes long.
 Data: <&#168;t&#247;             > A8 74 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021C19F77170, 16 bytes long.
 Data: < t&#247;             > 80 74 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021C19F76EF0, 16 bytes long.
 Data: <Xt&#247;             > 58 74 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021C19F76770, 16 bytes long.
 Data: <0t&#247;             > 30 74 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021C19F76630, 16 bytes long.
 Data: < t&#247;             > 08 74 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021C19F768B0, 16 bytes long.
 Data: <&#224;s&#247;             > E0 73 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021C19F770D0, 16 bytes long.
 Data: < _&#247;             > 90 5F F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021C19F75F90, 40 bytes long.
 Data: <&#208;p&#247;      h&#185;     > D0 70 F7 19 1C 02 00 00 90 68 B9 1B 1C 02 00 00 
{260} normal block at 0x0000021C19F771C0, 16 bytes long.
 Data: <&#192;s&#247;             > C0 73 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021C19F76540, 16 bytes long.
 Data: < s&#247;             > 98 73 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021C19F71090, 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 0x0000021C19F76A40, 16 bytes long.
 Data: <ps&#247;             > 70 73 F7 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000021C19F77370, 992 bytes long.
 Data: <@j&#247;       &#247;     > 40 6A F7 19 1C 02 00 00 90 10 F7 19 1C 02 00 00 
{92} normal block at 0x0000021C19F713F0, 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 0x0000021C19F705F0, 16 bytes long.
 Data: <&#224;&#237;&#245;             > E0 ED F5 19 1C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000021C19F5EDE0, 40 bytes long.
 Data: <&#240; &#247;     &#240; &#247;     > F0 05 F7 19 1C 02 00 00 F0 13 F7 19 1C 02 00 00 
{69} normal block at 0x0000021C19F70500, 16 bytes long.
 Data: < &#234;&#249;&#215;&#246;           > 80 EA F9 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021C19F6FE20, 16 bytes long.
 Data: <@&#233;&#249;&#215;&#246;           > 40 E9 F9 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021C19F6FEC0, 16 bytes long.
 Data: <&#248;W&#246;&#215;&#246;           > F8 57 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021C19F6FD30, 16 bytes long.
 Data: <&#216;W&#246;&#215;&#246;           > D8 57 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021C19F6FCE0, 16 bytes long.
 Data: <P &#246;&#215;&#246;           > 50 04 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021C19F6FB00, 16 bytes long.
 Data: <0 &#246;&#215;&#246;           > 30 04 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021C19F700A0, 16 bytes long.
 Data: <&#224; &#246;&#215;&#246;           > E0 02 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021C19F6FF10, 16 bytes long.
 Data: <  &#246;&#215;&#246;           > 10 04 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021C19F705A0, 16 bytes long.
 Data: <p &#246;&#215;&#246;           > 70 04 F6 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021C19F70320, 16 bytes long.
 Data: < &#192;&#244;&#215;&#246;           > 18 C0 F4 D7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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