Task 38581520

Name HIF2A_A34_A38_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND7994_0
Workunit 31546040
Created 12 Dec 2025, 10:50:57 UTC
Sent 12 Dec 2025, 10:51:21 UTC
Report deadline 17 Dec 2025, 10:51:21 UTC
Received 12 Dec 2025, 20:02:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622154
Run time 2 hours 48 min 16 sec
CPU time 2 hours 38 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,723.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.47 MB
Peak swap size 6.50 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:13:49 (159048): wrapper (7.9.26016): starting
10:13:49 (159048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A38_0.pdb
QB_A34_A38_0.xml
QB_A34_A38_equil.pdb
QB_A34_A38.inpcrd
QB_A34_A38_input.yaml
QB_A34_A38_mdlambda.pdb
QB_A34_A38_min.pdb
QB_A34_A38_npt.pdb
QB_A34_A38.pdb
QB_A34_A38.prmtop
QB_A34_A38_sys.xml
QB_A34_A38_therm.pdb
run.bat
run.sh
10:13:50 (159048): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:13:50 (159048): 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
13:01:49 (159048): C:/Windows/system32/cmd.exe exited; CPU time 9486.750000
13:01:49 (159048): 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: 199379447 bytes.
Dumping objects ->
{3835286} normal block at 0x000001E063095C90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001E063095C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000001E063095BB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x000001E063095AD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000001E063095A60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x000001E064D39F90, 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) : {3835198} normal block at 0x000001E06308E0F0, 8 bytes long.
 Data: <  &#177;d&#224;   > 00 00 B1 64 E0 01 00 00 
{3833961} normal block at 0x000001E06308E960, 8 bytes long.
 Data: <&#160;Y&#217;d&#224;   > A0 59 D9 64 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E0630812A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E063082130, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E063096D90, 16 bytes long.
 Data: <&#216;u	c&#224;           > D8 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0630969D0, 16 bytes long.
 Data: <&#176;u	c&#224;           > B0 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E063090640, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E0630967F0, 16 bytes long.
 Data: < u	c&#224;           > 88 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E063096610, 16 bytes long.
 Data: <`u	c&#224;           > 60 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0630966B0, 16 bytes long.
 Data: <8u	c&#224;           > 38 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E063096660, 16 bytes long.
 Data: < u	c&#224;           > 10 75 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E063095D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E063097150, 16 bytes long.
 Data: <&#168;  c&#224;           > A8 0D 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0630902E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E0630965C0, 16 bytes long.
 Data: <   c&#224;           > 80 0D 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0630964D0, 16 bytes long.
 Data: <X  c&#224;           > 58 0D 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E063097100, 16 bytes long.
 Data: <0  c&#224;           > 30 0D 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0630971F0, 16 bytes long.
 Data: <   c&#224;           > 08 0D 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0630970B0, 16 bytes long.
 Data: <&#224;  c&#224;           > E0 0C 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E063096480, 16 bytes long.
 Data: <&#184;  c&#224;           > B8 0C 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E063090940, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E0630967A0, 16 bytes long.
 Data: <   c&#224;           > 90 0C 08 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E063080C90, 320 bytes long.
 Data: <&#160;g	c&#224;   @		c&#224;   > A0 67 09 63 E0 01 00 00 40 09 09 63 E0 01 00 00 
{276} normal block at 0x000001E063096570, 16 bytes long.
 Data: <&#240;t	c&#224;           > F0 74 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E063096430, 16 bytes long.
 Data: <&#200;t	c&#224;           > C8 74 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E063090700, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E0630968E0, 16 bytes long.
 Data: <&#160;t	c&#224;           > A0 74 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E063090400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E063096AC0, 16 bytes long.
 Data: <&#232;s	c&#224;           > E8 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E063096D40, 16 bytes long.
 Data: <&#192;s	c&#224;           > C0 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E063096700, 16 bytes long.
 Data: < s	c&#224;           > 98 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E063096C00, 16 bytes long.
 Data: <ps	c&#224;           > 70 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E063096520, 16 bytes long.
 Data: <Hs	c&#224;           > 48 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0630963E0, 16 bytes long.
 Data: < s	c&#224;           > 20 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E063097060, 16 bytes long.
 Data: < ]	c&#224;           > 00 5D 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E063095D00, 40 bytes long.
 Data: <`p	c&#224;    &#159;&#211;d&#224;   > 60 70 09 63 E0 01 00 00 90 9F D3 64 E0 01 00 00 
{262} normal block at 0x000001E063097240, 16 bytes long.
 Data: < s	c&#224;           > 00 73 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E063096340, 16 bytes long.
 Data: <&#216;r	c&#224;           > D8 72 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E063090760, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E063096890, 16 bytes long.
 Data: <&#176;r	c&#224;           > B0 72 09 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0630972B0, 992 bytes long.
 Data: < h	c&#224;   ` 	c&#224;   > 90 68 09 63 E0 01 00 00 60 07 09 63 E0 01 00 00 
{94} normal block at 0x000001E063090820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E06308DDD0, 16 bytes long.
 Data: <@&#244; c&#224;           > 40 F4 07 63 E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E06307F440, 40 bytes long.
 Data: <&#208;&#221; c&#224;     	c&#224;   > D0 DD 08 63 E0 01 00 00 20 08 09 63 E0 01 00 00 
{71} normal block at 0x000001E06308DD80, 16 bytes long.
 Data: < &#234; D&#246;           > 80 EA 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E06308E910, 16 bytes long.
 Data: <@&#233; D&#246;           > 40 E9 81 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E06308E2D0, 16 bytes long.
 Data: <&#248;W~D&#246;           > F8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E06308DBF0, 16 bytes long.
 Data: <&#216;W~D&#246;           > D8 57 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E06308E8C0, 16 bytes long.
 Data: <P ~D&#246;           > 50 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E06308E500, 16 bytes long.
 Data: <0 ~D&#246;           > 30 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E06308DA10, 16 bytes long.
 Data: <&#224; ~D&#246;           > E0 02 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E06308E460, 16 bytes long.
 Data: <  ~D&#246;           > 10 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E06308E370, 16 bytes long.
 Data: <p ~D&#246;           > 70 04 7E 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E06308E870, 16 bytes long.
 Data: < &#192;|D&#246;           > 18 C0 7C 44 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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