Task 38584414

Name HIF2A_A17_A16_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND7424_0
Workunit 31547980
Created 17 Dec 2025, 16:17:45 UTC
Sent 17 Dec 2025, 16:17:47 UTC
Report deadline 22 Dec 2025, 16:17:47 UTC
Received 17 Dec 2025, 18:35:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622169
Run time 1 hours 55 min 18 sec
CPU time 1 hours 55 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 518.56 MB
Peak swap size 12.66 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:42:29 (37524): wrapper (7.9.26016): starting
17:42:29 (37524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16_equil.pdb
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16_mdlambda.pdb
QB_A17_A16_min.pdb
QB_A17_A16_npt.pdb
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
QB_A17_A16_therm.pdb
run.bat
run.sh
17:42:30 (37524): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:42:30 (37524): 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
19:34:58 (37524): C:/Windows/system32/cmd.exe exited; CPU time 6918.234375
19:34:58 (37524): 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: 161606867 bytes.
Dumping objects ->
{3835568} normal block at 0x00000233DB0615D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x00000233DB060A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x00000233DB061560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x00000233DB061640, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x00000233DB060C30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x00000233DB15DDA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000233D9482640, 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) : {3835479} normal block at 0x00000233D941BFF0, 8 bytes long.
 Data: <  &#156;&#217;3   > 00 00 9C D9 33 02 00 00 
{3834701} normal block at 0x00000233D9483410, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000233D941C2C0, 8 bytes long.
 Data: <p&#148; &#219;3   > 70 94 1B DB 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000233D94176C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000233D94160A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000233D942B5A0, 16 bytes long.
 Data: <&#248;&#193;B&#217;3           > F8 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000233D942B550, 16 bytes long.
 Data: <&#208;&#193;B&#217;3           > D0 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000233D94259B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000233D942B460, 16 bytes long.
 Data: <&#168;&#193;B&#217;3           > A8 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000233D942B870, 16 bytes long.
 Data: < &#193;B&#217;3           > 80 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000233D942B410, 16 bytes long.
 Data: <X&#193;B&#217;3           > 58 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000233D942B370, 16 bytes long.
 Data: <0&#193;B&#217;3           > 30 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233D9427030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000233D942B0A0, 16 bytes long.
 Data: < %A&#217;3           > 88 25 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000233D94252F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000233D942BD20, 16 bytes long.
 Data: <`%A&#217;3           > 60 25 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000233D942BC80, 16 bytes long.
 Data: <8%A&#217;3           > 38 25 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233D942B050, 16 bytes long.
 Data: < %A&#217;3           > 10 25 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233D942BCD0, 16 bytes long.
 Data: <&#232;$A&#217;3           > E8 24 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233D942B000, 16 bytes long.
 Data: <&#192;$A&#217;3           > C0 24 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000233D942B2D0, 16 bytes long.
 Data: < $A&#217;3           > 98 24 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000233D94255F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000233D942BDC0, 16 bytes long.
 Data: <p$A&#217;3           > 70 24 41 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000233D9412470, 320 bytes long.
 Data: <&#192;&#189;B&#217;3   &#240;UB&#217;3   > C0 BD 42 D9 33 02 00 00 F0 55 42 D9 33 02 00 00 
{280} normal block at 0x00000233D942B280, 16 bytes long.
 Data: < &#193;B&#217;3           > 10 C1 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233D942AF60, 16 bytes long.
 Data: <&#232;&#192;B&#217;3           > E8 C0 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000233D9425290, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000233D942B9B0, 16 bytes long.
 Data: <&#192;&#192;B&#217;3           > C0 C0 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233D9425A70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000233D942B640, 16 bytes long.
 Data: < &#192;B&#217;3           > 08 C0 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233D942BE60, 16 bytes long.
 Data: <&#224;&#191;B&#217;3           > E0 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233D942BBE0, 16 bytes long.
 Data: <&#184;&#191;B&#217;3           > B8 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233D942B820, 16 bytes long.
 Data: < &#191;B&#217;3           > 90 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233D942B1E0, 16 bytes long.
 Data: <h&#191;B&#217;3           > 68 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233D942AFB0, 16 bytes long.
 Data: <@&#191;B&#217;3           > 40 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000233D942BA00, 16 bytes long.
 Data: <0wB&#217;3           > 30 77 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000233D9427730, 40 bytes long.
 Data: < &#186;B&#217;3   &#160;&#221; &#219;3   > 00 BA 42 D9 33 02 00 00 A0 DD 15 DB 33 02 00 00 
{266} normal block at 0x00000233D942B190, 16 bytes long.
 Data: < &#191;B&#217;3           > 20 BF 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233D942B7D0, 16 bytes long.
 Data: <&#248;&#190;B&#217;3           > F8 BE 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233D9424E70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000233D942AF10, 16 bytes long.
 Data: <&#208;&#190;B&#217;3           > D0 BE 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233D942BED0, 992 bytes long.
 Data: < &#175;B&#217;3   pNB&#217;3   > 10 AF 42 D9 33 02 00 00 70 4E 42 D9 33 02 00 00 
{98} normal block at 0x00000233D9425650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000233D941BEB0, 16 bytes long.
 Data: <&#192;vB&#217;3           > C0 76 42 D9 33 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000233D94276C0, 40 bytes long.
 Data: <&#176;&#190;A&#217;3   PVB&#217;3   > B0 BE 41 D9 33 02 00 00 50 56 42 D9 33 02 00 00 
{75} normal block at 0x00000233D941C310, 16 bytes long.
 Data: < &#234;B&#172;&#246;           > 80 EA 42 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000233D941C3B0, 16 bytes long.
 Data: <@&#233;B&#172;&#246;           > 40 E9 42 AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000233D941C9A0, 16 bytes long.
 Data: <&#248;W?&#172;&#246;           > F8 57 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000233D941CA40, 16 bytes long.
 Data: <&#216;W?&#172;&#246;           > D8 57 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000233D941C900, 16 bytes long.
 Data: <P ?&#172;&#246;           > 50 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000233D941C5E0, 16 bytes long.
 Data: <0 ?&#172;&#246;           > 30 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000233D941C540, 16 bytes long.
 Data: <&#224; ?&#172;&#246;           > E0 02 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000233D941C8B0, 16 bytes long.
 Data: <  ?&#172;&#246;           > 10 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000233D941C4F0, 16 bytes long.
 Data: <p ?&#172;&#246;           > 70 04 3F AC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000233D941C6D0, 16 bytes long.
 Data: < &#192;=&#172;&#246;           > 18 C0 3D AC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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