Task 38616696

Name HIF2A_2_A04_A15_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND7204_0
Workunit 31568492
Created 17 Apr 2026, 22:11:52 UTC
Sent 17 Apr 2026, 22:11:54 UTC
Report deadline 22 Apr 2026, 22:11:54 UTC
Received 18 Apr 2026, 7:09:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638488
Run time 4 hours 6 min 12 sec
CPU time 4 hours 6 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.97 MB
Peak swap size 6.47 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:04:36 (7928): wrapper (7.9.26016): starting
23:04:36 (7928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A15_0.pdb
QB_A04_A15_0.xml
QB_A04_A15.inpcrd
QB_A04_A15_input.yaml
QB_A04_A15.pdb
QB_A04_A15.prmtop
QB_A04_A15_sys.xml
run.bat
run.sh
23:04:37 (7928): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:04:37 (7928): 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
03:09:00 (7928): C:/Windows/system32/cmd.exe exited; CPU time 14772.734375
03:09:00 (7928): 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: 283003115 bytes.
Dumping objects ->
{3835405} normal block at 0x0000021A952C3DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000021A952C4280, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835383} normal block at 0x0000021A952C4130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835372} normal block at 0x0000021A952C3720, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835361} normal block at 0x0000021A93655680, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835330} normal block at 0x0000021A9526B500, 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) : {3835317} normal block at 0x0000021A9364DA00, 8 bytes long.
 Data: <  a&#147;    > 00 00 61 93 1A 02 00 00 
{3833967} normal block at 0x0000021A9364D9B0, 8 bytes long.
 Data: < &#163;g&#147;    > 80 A3 67 93 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000021A936416D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000021A93642A90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000021A93656990, 16 bytes long.
 Data: < qe&#147;            > 88 71 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021A936566C0, 16 bytes long.
 Data: <`qe&#147;            > 60 71 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000021A9364FBE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000021A93656800, 16 bytes long.
 Data: <8qe&#147;            > 38 71 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021A93656670, 16 bytes long.
 Data: < qe&#147;            > 10 71 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021A93656B70, 16 bytes long.
 Data: <&#232;pe&#147;            > E8 70 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021A93656D50, 16 bytes long.
 Data: <&#192;pe&#147;            > C0 70 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021A93655450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000021A936568A0, 16 bytes long.
 Data: <X d&#147;            > 58 01 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021A936503C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000021A93656620, 16 bytes long.
 Data: <0 d&#147;            > 30 01 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021A93656C10, 16 bytes long.
 Data: <  d&#147;            > 08 01 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021A93656530, 16 bytes long.
 Data: <&#224; d&#147;            > E0 00 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021A936567B0, 16 bytes long.
 Data: <&#184; d&#147;            > B8 00 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021A936564E0, 16 bytes long.
 Data: <  d&#147;            > 90 00 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021A936565D0, 16 bytes long.
 Data: <h d&#147;            > 68 00 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021A936508A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000021A93655F90, 16 bytes long.
 Data: <@ d&#147;            > 40 00 64 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021A93640040, 320 bytes long.
 Data: < _e&#147;    &#160; e&#147;    > 90 5F 65 93 1A 02 00 00 A0 08 65 93 1A 02 00 00 
{279} normal block at 0x0000021A93656490, 16 bytes long.
 Data: <&#160;pe&#147;            > A0 70 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021A93656D00, 16 bytes long.
 Data: <xpe&#147;            > 78 70 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021A93650960, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000021A93655F40, 16 bytes long.
 Data: <Ppe&#147;            > 50 70 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021A93650300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000021A93656DA0, 16 bytes long.
 Data: < oe&#147;            > 98 6F 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021A93656BC0, 16 bytes long.
 Data: <poe&#147;            > 70 6F 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021A93656A80, 16 bytes long.
 Data: <Hoe&#147;            > 48 6F 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021A93656440, 16 bytes long.
 Data: < oe&#147;            > 20 6F 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021A936562B0, 16 bytes long.
 Data: <&#248;ne&#147;            > F8 6E 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021A93656940, 16 bytes long.
 Data: <&#208;ne&#147;            > D0 6E 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021A93656A30, 16 bytes long.
 Data: <&#192;Te&#147;            > C0 54 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021A936554C0, 40 bytes long.
 Data: <0je&#147;     &#181;&&#149;    > 30 6A 65 93 1A 02 00 00 00 B5 26 95 1A 02 00 00 
{265} normal block at 0x0000021A936563A0, 16 bytes long.
 Data: <&#176;ne&#147;            > B0 6E 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021A93656710, 16 bytes long.
 Data: < ne&#147;            > 88 6E 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021A936500C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000021A93656300, 16 bytes long.
 Data: <`ne&#147;            > 60 6E 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021A93656E60, 992 bytes long.
 Data: < ce&#147;    &#192; e&#147;    > 00 63 65 93 1A 02 00 00 C0 00 65 93 1A 02 00 00 
{97} normal block at 0x0000021A936507E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000021A9364E590, 16 bytes long.
 Data: < Ye&#147;            > 20 59 65 93 1A 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000021A93655920, 40 bytes long.
 Data: < &#229;d&#147;    &#224; e&#147;    > 90 E5 64 93 1A 02 00 00 E0 07 65 93 1A 02 00 00 
{74} normal block at 0x0000021A9364DF50, 16 bytes long.
 Data: < &#234;Q~&#246;           > 80 EA 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021A9364E720, 16 bytes long.
 Data: <@&#233;Q~&#246;           > 40 E9 51 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021A9364E040, 16 bytes long.
 Data: <&#248;WN~&#246;           > F8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021A9364DFF0, 16 bytes long.
 Data: <&#216;WN~&#246;           > D8 57 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021A9364E2C0, 16 bytes long.
 Data: <P N~&#246;           > 50 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021A9364E270, 16 bytes long.
 Data: <0 N~&#246;           > 30 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021A9364D960, 16 bytes long.
 Data: <&#224; N~&#246;           > E0 02 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021A9364D910, 16 bytes long.
 Data: <  N~&#246;           > 10 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021A9364E220, 16 bytes long.
 Data: <p N~&#246;           > 70 04 4E 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021A9364E4A0, 16 bytes long.
 Data: < &#192;L~&#246;           > 18 C0 4C 7E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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