Task 38629924

Name MCL1_RE_A06_A31_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-4-6-RND3813_0
Workunit 31579310
Created 25 Apr 2026, 8:57:00 UTC
Sent 25 Apr 2026, 8:57:21 UTC
Report deadline 30 Apr 2026, 8:57:21 UTC
Received 26 Apr 2026, 3:41:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638061
Run time 2 hours 59 min 1 sec
CPU time 2 hours 59 min 1 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.30 MB
Peak swap size 12.55 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:41:37 (2144): wrapper (7.9.26016): starting
19:41:37 (2144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A31_0.pdb
QB_A06_A31_0.xml
QB_A06_A31.inpcrd
QB_A06_A31_input.yaml
QB_A06_A31.pdb
QB_A06_A31.prmtop
QB_A06_A31_sys.xml
run.bat
run.sh
19:41:38 (2144): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:41:38 (2144): 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
22:39:43 (2144): C:/Windows/system32/cmd.exe exited; CPU time 10741.390625
22:39:43 (2144): 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: 148020973 bytes.
Dumping objects ->
{3835231} normal block at 0x0000021FDCDDCF80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000021FDCDDCDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000021FDCDDC5E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x0000021FDAF64820, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x0000021FDAF64D60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000021FDCE26B20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x0000021FDCE3E730, 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) : {3835142} normal block at 0x0000021FDAF5DB60, 8 bytes long.
 Data: <  U&#219;    > 00 00 55 DB 1F 02 00 00 
{3834540} normal block at 0x0000021FDCE3E680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000021FDAF5DCA0, 8 bytes long.
 Data: < &#215;&#244;&#218;    > 00 D7 F4 DA 1F 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021FDAF50870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021FDAF52720, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000021FDAF65FF0, 16 bytes long.
 Data: <&#168;f&#246;&#218;            > A8 66 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021FDAF65820, 16 bytes long.
 Data: < f&#246;&#218;            > 80 66 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021FDAF60C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000021FDAF65F00, 16 bytes long.
 Data: <Xf&#246;&#218;            > 58 66 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021FDAF65B90, 16 bytes long.
 Data: <0f&#246;&#218;            > 30 66 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021FDAF65E60, 16 bytes long.
 Data: < f&#246;&#218;            > 08 66 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021FDAF65DC0, 16 bytes long.
 Data: <&#224;e&#246;&#218;            > E0 65 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021FDAF64970, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000021FDAF65AF0, 16 bytes long.
 Data: <8 &#245;&#218;            > 38 07 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021FDAF61430, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000021FDAF65AA0, 16 bytes long.
 Data: <  &#245;&#218;            > 10 07 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021FDAF65550, 16 bytes long.
 Data: <&#232; &#245;&#218;            > E8 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021FDAF65CD0, 16 bytes long.
 Data: <&#192; &#245;&#218;            > C0 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021FDAF65870, 16 bytes long.
 Data: <  &#245;&#218;            > 98 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021FDAF65500, 16 bytes long.
 Data: <p &#245;&#218;            > 70 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021FDAF65F50, 16 bytes long.
 Data: <H &#245;&#218;            > 48 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021FDAF60A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000021FDAF65EB0, 16 bytes long.
 Data: <  &#245;&#218;            > 20 06 F5 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021FDAF50620, 320 bytes long.
 Data: <&#176;^&#246;&#218;      &#246;&#218;    > B0 5E F6 DA 1F 02 00 00 10 0A F6 DA 1F 02 00 00 
{275} normal block at 0x0000021FDAF65BE0, 16 bytes long.
 Data: <&#192;e&#246;&#218;            > C0 65 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021FDAF65A50, 16 bytes long.
 Data: < e&#246;&#218;            > 98 65 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021FDAF611F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000021FDAF65A00, 16 bytes long.
 Data: <pe&#246;&#218;            > 70 65 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021FDAF613D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000021FDAF658C0, 16 bytes long.
 Data: <&#184;d&#246;&#218;            > B8 64 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021FDAF65FA0, 16 bytes long.
 Data: < d&#246;&#218;            > 90 64 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021FDAF65690, 16 bytes long.
 Data: <hd&#246;&#218;            > 68 64 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021FDAF655F0, 16 bytes long.
 Data: <@d&#246;&#218;            > 40 64 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021FDAF654B0, 16 bytes long.
 Data: < d&#246;&#218;            > 18 64 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021FDAF65910, 16 bytes long.
 Data: <&#240;c&#246;&#218;            > F0 63 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021FDAF659B0, 16 bytes long.
 Data: < I&#246;&#218;            > 00 49 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021FDAF64900, 40 bytes long.
 Data: <&#176;Y&#246;&#218;     k&#226;&#220;    > B0 59 F6 DA 1F 02 00 00 20 6B E2 DC 1F 02 00 00 
{261} normal block at 0x0000021FDAF662C0, 16 bytes long.
 Data: <&#208;c&#246;&#218;            > D0 63 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021FDAF65B40, 16 bytes long.
 Data: <&#168;c&#246;&#218;            > A8 63 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021FDAF60B90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000021FDAF65C80, 16 bytes long.
 Data: < c&#246;&#218;            > 80 63 F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021FDAF66380, 992 bytes long.
 Data: < \&#246;&#218;      &#246;&#218;    > 80 5C F6 DA 1F 02 00 00 90 0B F6 DA 1F 02 00 00 
{93} normal block at 0x0000021FDAF61670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000021FDAF5DE80, 16 bytes long.
 Data: <&#192;J&#246;&#218;            > C0 4A F6 DA 1F 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000021FDAF64AC0, 40 bytes long.
 Data: < &#222;&#245;&#218;    p &#246;&#218;    > 80 DE F5 DA 1F 02 00 00 70 16 F6 DA 1F 02 00 00 
{70} normal block at 0x0000021FDAF5D7F0, 16 bytes long.
 Data: < &#234;oh&#247;           > 80 EA 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021FDAF5D200, 16 bytes long.
 Data: <@&#233;oh&#247;           > 40 E9 6F 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021FDAF5D7A0, 16 bytes long.
 Data: <&#248;Wlh&#247;           > F8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021FDAF5D340, 16 bytes long.
 Data: <&#216;Wlh&#247;           > D8 57 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021FDAF5D700, 16 bytes long.
 Data: <P lh&#247;           > 50 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021FDAF5D930, 16 bytes long.
 Data: <0 lh&#247;           > 30 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021FDAF5D660, 16 bytes long.
 Data: <&#224; lh&#247;           > E0 02 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021FDAF5DE30, 16 bytes long.
 Data: <  lh&#247;           > 10 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021FDAF5D2F0, 16 bytes long.
 Data: <p lh&#247;           > 70 04 6C 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021FDAF5D1B0, 16 bytes long.
 Data: < &#192;jh&#247;           > 18 C0 6A 68 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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