Task 38582103

Name HIF2A_A41_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4762_0
Workunit 31546468
Created 12 Dec 2025, 21:06:24 UTC
Sent 12 Dec 2025, 21:06:27 UTC
Report deadline 17 Dec 2025, 21:06:27 UTC
Received 13 Dec 2025, 1:29:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586444
Run time 4 hours 13 min 54 sec
CPU time 3 hours 55 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,481.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 457.82 MB
Peak swap size 4.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
13:13:20 (25720): wrapper (7.9.26016): starting
13:13:20 (25720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A08_0.pdb
QB_A41_A08_0.xml
QB_A41_A08_equil.pdb
QB_A41_A08.inpcrd
QB_A41_A08_input.yaml
QB_A41_A08_mdlambda.pdb
QB_A41_A08_min.pdb
QB_A41_A08_npt.pdb
QB_A41_A08.pdb
QB_A41_A08.prmtop
QB_A41_A08_sys.xml
QB_A41_A08_therm.pdb
run.bat
run.sh
13:13:21 (25720): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:13:21 (25720): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:25:29 (25720): C:/Windows/system32/cmd.exe exited; CPU time 14105.171875
17:25:29 (25720): 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: 322652485 bytes.
Dumping objects ->
{3835276} normal block at 0x0000023187D298C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000023186095AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835254} normal block at 0x00000231860955B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835243} normal block at 0x0000023186095C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000231860958C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835201} normal block at 0x0000023187D3B6C0, 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) : {3835188} normal block at 0x000002318608E790, 8 bytes long.
 Data: <  E&#134;1   > 00 00 45 86 31 02 00 00 
{3833967} normal block at 0x000002318608DC50, 8 bytes long.
 Data: <&#224;&#219; &#134;1   > E0 DB 07 86 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000231860814D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023186082810, 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 0x0000023186096DA0, 16 bytes long.
 Data: <&#168;t	&#134;1           > A8 74 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023186096A80, 16 bytes long.
 Data: < t	&#134;1           > 80 74 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002318608FFF0, 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 0x0000023186096490, 16 bytes long.
 Data: <Xt	&#134;1           > 58 74 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023186096C60, 16 bytes long.
 Data: <0t	&#134;1           > 30 74 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000231860961C0, 16 bytes long.
 Data: < t	&#134;1           > 08 74 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023186096580, 16 bytes long.
 Data: <&#224;s	&#134;1           > E0 73 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023186095620, 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 0x0000023186096D00, 16 bytes long.
 Data: <   &#134;1           > 18 0C 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023186090350, 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 0x00000231860963F0, 16 bytes long.
 Data: <&#240;  &#134;1           > F0 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023186096C10, 16 bytes long.
 Data: <&#200;  &#134;1           > C8 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023186096B70, 16 bytes long.
 Data: <&#160;  &#134;1           > A0 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023186096A30, 16 bytes long.
 Data: <x  &#134;1           > 78 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023186096990, 16 bytes long.
 Data: <P  &#134;1           > 50 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000231860970C0, 16 bytes long.
 Data: <(  &#134;1           > 28 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000231860903B0, 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 0x00000231860963A0, 16 bytes long.
 Data: <   &#134;1           > 00 0B 08 86 31 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023186080B00, 320 bytes long.
 Data: <&#160;c	&#134;1   &#176; 	&#134;1   > A0 63 09 86 31 02 00 00 B0 03 09 86 31 02 00 00 
{279} normal block at 0x0000023186096350, 16 bytes long.
 Data: <&#192;s	&#134;1           > C0 73 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023186096940, 16 bytes long.
 Data: < s	&#134;1           > 98 73 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002318608FF90, 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 0x0000023186096D50, 16 bytes long.
 Data: <ps	&#134;1           > 70 73 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002318608FF30, 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 0x0000023186097020, 16 bytes long.
 Data: <&#184;r	&#134;1           > B8 72 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023186097070, 16 bytes long.
 Data: < r	&#134;1           > 90 72 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023186096530, 16 bytes long.
 Data: <hr	&#134;1           > 68 72 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023186097110, 16 bytes long.
 Data: <@r	&#134;1           > 40 72 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000231860962B0, 16 bytes long.
 Data: < r	&#134;1           > 18 72 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000231860969E0, 16 bytes long.
 Data: <&#240;q	&#134;1           > F0 71 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023186096210, 16 bytes long.
 Data: <PX	&#134;1           > 50 58 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023186095850, 40 bytes long.
 Data: < b	&#134;1   &#192;&#182;&#211;&#135;1   > 10 62 09 86 31 02 00 00 C0 B6 D3 87 31 02 00 00 
{265} normal block at 0x0000023186096FD0, 16 bytes long.
 Data: <&#208;q	&#134;1           > D0 71 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000231860968F0, 16 bytes long.
 Data: <&#168;q	&#134;1           > A8 71 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023186090950, 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 0x0000023186096E90, 16 bytes long.
 Data: < q	&#134;1           > 80 71 09 86 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023186097180, 992 bytes long.
 Data: < n	&#134;1   P		&#134;1   > 90 6E 09 86 31 02 00 00 50 09 09 86 31 02 00 00 
{97} normal block at 0x000002318608FED0, 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 0x000002318608DC00, 16 bytes long.
 Data: <&#208;&#233; &#134;1           > D0 E9 07 86 31 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002318607E9D0, 40 bytes long.
 Data: < &#220; &#134;1   &#208;&#254; &#134;1   > 00 DC 08 86 31 02 00 00 D0 FE 08 86 31 02 00 00 
{74} normal block at 0x000002318608DBB0, 16 bytes long.
 Data: < &#234;m&#200;&#247;           > 80 EA 6D C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002318608E1A0, 16 bytes long.
 Data: <@&#233;m&#200;&#247;           > 40 E9 6D C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002318608DB10, 16 bytes long.
 Data: <&#248;Wj&#200;&#247;           > F8 57 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002318608D9D0, 16 bytes long.
 Data: <&#216;Wj&#200;&#247;           > D8 57 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002318608E290, 16 bytes long.
 Data: <P j&#200;&#247;           > 50 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002318608DED0, 16 bytes long.
 Data: <0 j&#200;&#247;           > 30 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002318608E740, 16 bytes long.
 Data: <&#224; j&#200;&#247;           > E0 02 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002318608DAC0, 16 bytes long.
 Data: <  j&#200;&#247;           > 10 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002318608E1F0, 16 bytes long.
 Data: <p j&#200;&#247;           > 70 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002318608DB60, 16 bytes long.
 Data: < &#192;h&#200;&#247;           > 18 C0 68 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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