Task 38585009

Name HIF2A_A39_A28_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9482_1
Workunit 31547089
Created 18 Dec 2025, 13:07:09 UTC
Sent 18 Dec 2025, 13:07:11 UTC
Report deadline 23 Dec 2025, 13:07:11 UTC
Received 18 Dec 2025, 22:50:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641633
Run time 9 hours 14 min 55 sec
CPU time 6 hours 28 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,136.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.36 MB
Peak swap size 6.42 GB
Peak disk usage 4.30 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:16:09 (29064): wrapper (7.9.26016): starting
14:16:09 (29064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A28_0.pdb
QB_A39_A28_0.xml
QB_A39_A28_equil.pdb
QB_A39_A28.inpcrd
QB_A39_A28_input.yaml
QB_A39_A28_mdlambda.pdb
QB_A39_A28_min.pdb
QB_A39_A28_npt.pdb
QB_A39_A28.pdb
QB_A39_A28.prmtop
QB_A39_A28_sys.xml
QB_A39_A28_therm.pdb
run.bat
run.sh
14:16:14 (29064): Library/usr/bin/tar.exe exited; CPU time 0.031250
14:16:14 (29064): 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\2\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\2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835465} normal block at 0x00000201D96BD540, 8 bytes long.
 Data: <        > 00 00 FC DA 01 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x00000201D978E4A0, 1080 bytes long.
 Data: <        p       > 00 1A 00 00 CD CD CD CD 70 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x00000201D96A0120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:25:27 (30120): wrapper (7.9.26016): starting
15:25:27 (30120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists.
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
23:49:34 (30120): C:/Windows/system32/cmd.exe exited; CPU time 20902.343750
23:49:34 (30120): 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: 640104934 bytes.
Dumping objects ->
{3850236} normal block at 0x0000023E2B500F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850225} normal block at 0x0000023E2B5014F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850214} normal block at 0x0000023E2B501480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850203} normal block at 0x0000023E2B5012C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850192} normal block at 0x0000023E2B500DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850161} normal block at 0x0000023E2B5FE070, 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) : {3850148} normal block at 0x0000023E299AE820, 8 bytes long.
 Data: <  2+>   > 00 00 32 2B 3E 02 00 00 
{3848656} normal block at 0x0000023E299AE690, 8 bytes long.
 Data: <P&#202; )>   > 50 CA 98 29 3E 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000023E2998F720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000023E299AF380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000023E299AE2D0, 16 bytes long.
 Data: <&#168;&#201;&#154;)>           > A8 C9 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000023E299AE0A0, 16 bytes long.
 Data: < &#201;&#154;)>           > 80 C9 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023E299AD210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000023E299AE140, 16 bytes long.
 Data: <X&#201;&#154;)>           > 58 C9 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023E299AE8C0, 16 bytes long.
 Data: <0&#201;&#154;)>           > 30 C9 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023E299AE0F0, 16 bytes long.
 Data: < &#201;&#154;)>           > 08 C9 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023E299A9590, 16 bytes long.
 Data: <&#224;&#200;&#154;)>           > E0 C8 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023E299A6F10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000023E299A8C30, 16 bytes long.
 Data: < &#194;&#154;)>           > 88 C2 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023E299ACC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000023E299A9630, 16 bytes long.
 Data: <`&#194;&#154;)>           > 60 C2 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023E299A9540, 16 bytes long.
 Data: <8&#194;&#154;)>           > 38 C2 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023E299A8AF0, 16 bytes long.
 Data: < &#194;&#154;)>           > 10 C2 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023E299A90E0, 16 bytes long.
 Data: <&#232;&#193;&#154;)>           > E8 C1 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023E299A8F00, 16 bytes long.
 Data: <&#192;&#193;&#154;)>           > C0 C1 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023E299A8AA0, 16 bytes long.
 Data: < &#193;&#154;)>           > 98 C1 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023E299AD150, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000023E299A88C0, 16 bytes long.
 Data: <p&#193;&#154;)>           > 70 C1 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023E299AC170, 320 bytes long.
 Data: <&#192; &#154;)>   P&#209;&#154;)>   > C0 88 9A 29 3E 02 00 00 50 D1 9A 29 3E 02 00 00 
{282} normal block at 0x0000023E299A9450, 16 bytes long.
 Data: <&#192;&#200;&#154;)>           > C0 C8 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023E299A93B0, 16 bytes long.
 Data: < &#200;&#154;)>           > 98 C8 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023E299AD930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000023E299A8870, 16 bytes long.
 Data: <p&#200;&#154;)>           > 70 C8 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023E299AD570, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000023E299A92C0, 16 bytes long.
 Data: <&#184;&#199;&#154;)>           > B8 C7 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023E299A94A0, 16 bytes long.
 Data: < &#199;&#154;)>           > 90 C7 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023E299A8820, 16 bytes long.
 Data: <h&#199;&#154;)>           > 68 C7 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023E299A9090, 16 bytes long.
 Data: <@&#199;&#154;)>           > 40 C7 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023E299A9270, 16 bytes long.
 Data: < &#199;&#154;)>           > 18 C7 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023E299A8B40, 16 bytes long.
 Data: <&#240;&#198;&#154;)>           > F0 C6 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023E299A9400, 16 bytes long.
 Data: <&#160;n&#154;)>           > A0 6E 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023E299A6EA0, 40 bytes long.
 Data: < &#148;&#154;)>   p&#224;_+>   > 00 94 9A 29 3E 02 00 00 70 E0 5F 2B 3E 02 00 00 
{268} normal block at 0x0000023E299A9220, 16 bytes long.
 Data: <&#208;&#198;&#154;)>           > D0 C6 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023E299A91D0, 16 bytes long.
 Data: <&#168;&#198;&#154;)>           > A8 C6 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023E299AD270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000023E299A9040, 16 bytes long.
 Data: < &#198;&#154;)>           > 80 C6 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023E299AC680, 992 bytes long.
 Data: <@ &#154;)>   p&#210;&#154;)>   > 40 90 9A 29 3E 02 00 00 70 D2 9A 29 3E 02 00 00 
{100} normal block at 0x0000023E299A2AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000023E299A8780, 16 bytes long.
 Data: < k&#154;)>           > 20 6B 9A 29 3E 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000023E299A6B20, 40 bytes long.
 Data: < &#135;&#154;)>   &#224;*&#154;)>   > 80 87 9A 29 3E 02 00 00 E0 2A 9A 29 3E 02 00 00 
{77} normal block at 0x0000023E299A8F50, 16 bytes long.
 Data: < &#234;&#248;C&#247;           > 80 EA F8 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000023E299A8960, 16 bytes long.
 Data: <@&#233;&#248;C&#247;           > 40 E9 F8 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000023E299A8EB0, 16 bytes long.
 Data: <&#248;W&#245;C&#247;           > F8 57 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000023E299A8E10, 16 bytes long.
 Data: <&#216;W&#245;C&#247;           > D8 57 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023E299A94F0, 16 bytes long.
 Data: <P &#245;C&#247;           > 50 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023E299A8D20, 16 bytes long.
 Data: <0 &#245;C&#247;           > 30 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023E299A8CD0, 16 bytes long.
 Data: <&#224; &#245;C&#247;           > E0 02 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023E299A9680, 16 bytes long.
 Data: <  &#245;C&#247;           > 10 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023E299A9310, 16 bytes long.
 Data: <p &#245;C&#247;           > 70 04 F5 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023E299A8910, 16 bytes long.
 Data: < &#192;&#243;C&#247;           > 18 C0 F3 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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