Task 38629229

Name MCL1_RE_A29_A35_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND1896_0
Workunit 31578743
Created 25 Apr 2026, 2:08:46 UTC
Sent 25 Apr 2026, 2:08:59 UTC
Report deadline 30 Apr 2026, 2:08:59 UTC
Received 25 Apr 2026, 15:21:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 9 hours 32 min 37 sec
CPU time 9 hours 32 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 13,388.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 450.75 MB
Peak swap size 4.99 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:28:48 (7732): wrapper (7.9.26016): starting
07:28:48 (7732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A35_0.pdb
QB_A29_A35_0.xml
QB_A29_A35.inpcrd
QB_A29_A35_input.yaml
QB_A29_A35.pdb
QB_A29_A35.prmtop
QB_A29_A35_sys.xml
run.bat
run.sh
07:28:50 (7732): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:28:50 (7732): 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\9\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\9\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
17:20:18 (7732): C:/Windows/system32/cmd.exe exited; CPU time 34357.890625
17:20:18 (7732): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 600780224 bytes.
Dumping objects ->
{3835279} normal block at 0x0000020015520D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000020015520CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000020015520D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000200155212C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000020015521250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000020015672F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002001568A700, 85 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) : {3835190} normal block at 0x0000020013B27380, 8 bytes long.
 Data: <  S     > 00 00 53 15 00 02 00 00 
{3834561} normal block at 0x000002001568BB00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000020013B27F60, 8 bytes long.
 Data: <&#224;)p     > E0 29 70 15 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000020013B32240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020013B1B570, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000020013B33BE0, 16 bytes long.
 Data: <&#232;D&#179;             > E8 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020013B33910, 16 bytes long.
 Data: <&#192;D&#179;             > C0 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020013B2D870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000020013B33870, 16 bytes long.
 Data: < D&#179;             > 98 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020013B33140, 16 bytes long.
 Data: <pD&#179;             > 70 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020013B33AA0, 16 bytes long.
 Data: <HD&#179;             > 48 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020013B33F00, 16 bytes long.
 Data: < D&#179;             > 20 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020013B2C490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000020013B33B90, 16 bytes long.
 Data: < ]&#177;             > 98 5D B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020013B2DED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000020013B330A0, 16 bytes long.
 Data: <p]&#177;             > 70 5D B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020013B33050, 16 bytes long.
 Data: <H]&#177;             > 48 5D B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020013B333C0, 16 bytes long.
 Data: < ]&#177;             > 20 5D B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020013B330F0, 16 bytes long.
 Data: <&#248;\&#177;             > F8 5C B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020013B33C30, 16 bytes long.
 Data: <&#208;\&#177;             > D0 5C B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020013B33FA0, 16 bytes long.
 Data: <&#168;\&#177;             > A8 5C B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020013B2DF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000020013B33230, 16 bytes long.
 Data: < \&#177;             > 80 5C B1 13 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020013B15C80, 320 bytes long.
 Data: <02&#179;      &#223;&#178;     > 30 32 B3 13 00 02 00 00 90 DF B2 13 00 02 00 00 
{271} normal block at 0x0000020013B33320, 16 bytes long.
 Data: < D&#179;             > 00 44 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020013B338C0, 16 bytes long.
 Data: <&#216;C&#179;             > D8 43 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020013B2DD50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000020013B33640, 16 bytes long.
 Data: <&#176;C&#179;             > B0 43 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020013B2DE70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000020013B33CD0, 16 bytes long.
 Data: <&#248;B&#179;             > F8 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020013B33500, 16 bytes long.
 Data: <&#208;B&#179;             > D0 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020013B33960, 16 bytes long.
 Data: <&#168;B&#179;             > A8 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020013B33B40, 16 bytes long.
 Data: < B&#179;             > 80 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020013B33AF0, 16 bytes long.
 Data: <XB&#179;             > 58 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020013B33820, 16 bytes long.
 Data: <0B&#179;             > 30 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020013B33EB0, 16 bytes long.
 Data: <&#208;&#194;&#178;             > D0 C2 B2 13 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020013B2C2D0, 40 bytes long.
 Data: <&#176;>&#179;      /g     > B0 3E B3 13 00 02 00 00 00 2F 67 15 00 02 00 00 
{257} normal block at 0x0000020013B33A50, 16 bytes long.
 Data: < B&#179;             > 10 42 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020013B33F50, 16 bytes long.
 Data: <&#232;A&#179;             > E8 41 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020013B2E1D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000020013B332D0, 16 bytes long.
 Data: <&#192;A&#179;             > C0 41 B3 13 00 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000020013B341C0, 992 bytes long.
 Data: <&#208;2&#179;     &#208;&#225;&#178;     > D0 32 B3 13 00 02 00 00 D0 E1 B2 13 00 02 00 00 
{89} normal block at 0x0000020013B2DAB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000020013B27830, 16 bytes long.
 Data: <p&#197;&#178;             > 70 C5 B2 13 00 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000020013B2C570, 40 bytes long.
 Data: <0x&#178;     &#176;&#218;&#178;     > 30 78 B2 13 00 02 00 00 B0 DA B2 13 00 02 00 00 
{66} normal block at 0x0000020013B275B0, 16 bytes long.
 Data: < &#234; &#232;&#246;           > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020013B278D0, 16 bytes long.
 Data: <@&#233; &#232;&#246;           > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020013B27560, 16 bytes long.
 Data: <&#248;W &#232;&#246;           > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020013B27880, 16 bytes long.
 Data: <&#216;W &#232;&#246;           > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020013B28050, 16 bytes long.
 Data: <P  &#232;&#246;           > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020013B28230, 16 bytes long.
 Data: <0  &#232;&#246;           > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020013B27FB0, 16 bytes long.
 Data: <&#224;  &#232;&#246;           > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020013B27D80, 16 bytes long.
 Data: <   &#232;&#246;           > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020013B27650, 16 bytes long.
 Data: <p  &#232;&#246;           > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020013B281E0, 16 bytes long.
 Data: < &#192; &#232;&#246;           > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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