Task 38638128

Name p38_3_A19_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-3-6-RND8075_1
Workunit 31585937
Created 30 Apr 2026, 1:27:11 UTC
Sent 30 Apr 2026, 1:27:20 UTC
Report deadline 5 May 2026, 1:27:20 UTC
Received 30 Apr 2026, 7:10:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648521
Run time 4 hours 15 min 45 sec
CPU time 4 hours 9 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,693.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.48 MB
Peak swap size 9.73 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:52:54 (27268): wrapper (7.9.26016): starting
22:52:54 (27268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
22:52:56 (27268): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:52:56 (27268): 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\1\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\1\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
03:07:41 (27268): C:/Windows/system32/cmd.exe exited; CPU time 14958.750000
03:07:41 (27268): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 215239867 bytes.
Dumping objects ->
{3835282} normal block at 0x0000028D8CEFDA10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000028D8CEFE420, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000028D8CEFE3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835249} normal block at 0x0000028D8B205F90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000028D8B205AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835207} normal block at 0x0000028D8CF45A60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000028D8B25E7D0, 140 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) : {3835193} normal block at 0x0000028D8B1FD7F0, 8 bytes long.
 Data: <   &#139;    > 00 00 1C 8B 8D 02 00 00 
{3834569} normal block at 0x0000028D8B25ECB0, 140 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 0x0000028D8B1FD1B0, 8 bytes long.
 Data: < &#214; &#139;    > 90 D6 1E 8B 8D 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000028D8B1F0BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028D8B1F1830, 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 0x0000028D8B206E10, 16 bytes long.
 Data: <&#184;u &#139;            > B8 75 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028D8B207130, 16 bytes long.
 Data: < u &#139;            > 90 75 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028D8B200B50, 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 0x0000028D8B2069B0, 16 bytes long.
 Data: <hu &#139;            > 68 75 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028D8B206910, 16 bytes long.
 Data: <@u &#139;            > 40 75 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028D8B206DC0, 16 bytes long.
 Data: < u &#139;            > 18 75 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028D8B206410, 16 bytes long.
 Data: <&#240;t &#139;            > F0 74 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028D8B2060E0, 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 0x0000028D8B2065F0, 16 bytes long.
 Data: <&#232;  &#139;            > E8 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028D8B200A30, 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 0x0000028D8B206B40, 16 bytes long.
 Data: <&#192;  &#139;            > C0 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028D8B2067D0, 16 bytes long.
 Data: <   &#139;            > 98 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028D8B206780, 16 bytes long.
 Data: <p  &#139;            > 70 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028D8B206550, 16 bytes long.
 Data: <H  &#139;            > 48 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028D8B206CD0, 16 bytes long.
 Data: <   &#139;            > 20 06 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028D8B206500, 16 bytes long.
 Data: <&#248;  &#139;            > F8 05 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028D8B201630, 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 0x0000028D8B206AA0, 16 bytes long.
 Data: <&#208;  &#139;            > D0 05 1F 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028D8B1F05D0, 320 bytes long.
 Data: <&#160;j &#139;    0  &#139;    > A0 6A 20 8B 8D 02 00 00 30 16 20 8B 8D 02 00 00 
{274} normal block at 0x0000028D8B206BE0, 16 bytes long.
 Data: <&#208;t &#139;            > D0 74 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028D8B207040, 16 bytes long.
 Data: <&#168;t &#139;            > A8 74 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028D8B2009D0, 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 0x0000028D8B206A50, 16 bytes long.
 Data: < t &#139;            > 80 74 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028D8B2008B0, 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 0x0000028D8B206870, 16 bytes long.
 Data: <&#200;s &#139;            > C8 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028D8B206F00, 16 bytes long.
 Data: <&#160;s &#139;            > A0 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028D8B206960, 16 bytes long.
 Data: <xs &#139;            > 78 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028D8B206AF0, 16 bytes long.
 Data: <Ps &#139;            > 50 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028D8B206C30, 16 bytes long.
 Data: <(s &#139;            > 28 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028D8B206F50, 16 bytes long.
 Data: < s &#139;            > 00 73 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028D8B206FF0, 16 bytes long.
 Data: < \ &#139;            > 10 5C 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028D8B205C10, 40 bytes long.
 Data: <&#240;o &#139;    `Z&#244;&#140;    > F0 6F 20 8B 8D 02 00 00 60 5A F4 8C 8D 02 00 00 
{260} normal block at 0x0000028D8B2070E0, 16 bytes long.
 Data: <&#224;r &#139;            > E0 72 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028D8B206B90, 16 bytes long.
 Data: <&#184;r &#139;            > B8 72 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028D8B201450, 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 0x0000028D8B2065A0, 16 bytes long.
 Data: < r &#139;            > 90 72 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000028D8B207290, 992 bytes long.
 Data: <&#160;e &#139;    P  &#139;    > A0 65 20 8B 8D 02 00 00 50 14 20 8B 8D 02 00 00 
{92} normal block at 0x0000028D8B201210, 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 0x0000028D8B1FD0C0, 16 bytes long.
 Data: <&#160;[ &#139;            > A0 5B 20 8B 8D 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000028D8B205BA0, 40 bytes long.
 Data: <&#192;&#208; &#139;       &#139;    > C0 D0 1F 8B 8D 02 00 00 10 12 20 8B 8D 02 00 00 
{69} normal block at 0x0000028D8B1FDBB0, 16 bytes long.
 Data: < &#234;e&#245;&#247;           > 80 EA 65 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028D8B1FD570, 16 bytes long.
 Data: <@&#233;e&#245;&#247;           > 40 E9 65 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028D8B1FD110, 16 bytes long.
 Data: <&#248;Wb&#245;&#247;           > F8 57 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028D8B1FD7A0, 16 bytes long.
 Data: <&#216;Wb&#245;&#247;           > D8 57 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028D8B1FD520, 16 bytes long.
 Data: <P b&#245;&#247;           > 50 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028D8B1FD610, 16 bytes long.
 Data: <0 b&#245;&#247;           > 30 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028D8B1FDA20, 16 bytes long.
 Data: <&#224; b&#245;&#247;           > E0 02 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028D8B1FDC50, 16 bytes long.
 Data: <  b&#245;&#247;           > 10 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028D8B1FD9D0, 16 bytes long.
 Data: <p b&#245;&#247;           > 70 04 62 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028D8B1FD890, 16 bytes long.
 Data: < &#192;`&#245;&#247;           > 18 C0 60 F5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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