Task 38619819

Name HIF2A_2_A29_A11_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND4058_0
Workunit 31571125
Created 19 Apr 2026, 1:59:03 UTC
Sent 19 Apr 2026, 1:59:19 UTC
Report deadline 24 Apr 2026, 1:59:19 UTC
Received 19 Apr 2026, 4:34:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 2 hours 2 min 4 sec
CPU time 1 hours 57 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.56 MB
Peak swap size 6.52 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:33:15 (76136): wrapper (7.9.26016): starting
19:33:15 (76136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
19:33:16 (76136): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:33:16 (76136): 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
21:34:26 (76136): C:/Windows/system32/cmd.exe exited; CPU time 7049.671875
21:34:26 (76136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 192606251 bytes.
Dumping objects ->
{3835628} normal block at 0x000001D45D2B8E00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835617} normal block at 0x000001D45B636180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000001D45B635E00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835595} normal block at 0x000001D45B635D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835584} normal block at 0x000001D45B635D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835553} normal block at 0x000001D45D269C90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001D45D27FB40, 102 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) : {3835539} normal block at 0x000001D45B62EBA0, 8 bytes long.
 Data: <  &#159;[&#212;   > 00 00 9F 5B D4 01 00 00 
{3834728} normal block at 0x000001D45D280220, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001D45B62E470, 8 bytes long.
 Data: < H/]&#212;   > 20 48 2F 5D D4 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D45B621400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D45B622A00, 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 0x000001D45B636C80, 16 bytes long.
 Data: <xyc[&#212;           > 78 79 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D45B6375E0, 16 bytes long.
 Data: <Pyc[&#212;           > 50 79 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D45B630500, 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 0x000001D45B637180, 16 bytes long.
 Data: <(yc[&#212;           > 28 79 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D45B636960, 16 bytes long.
 Data: < yc[&#212;           > 00 79 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D45B6374A0, 16 bytes long.
 Data: <&#216;xc[&#212;           > D8 78 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D45B637040, 16 bytes long.
 Data: <&#176;xc[&#212;           > B0 78 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D45B635EE0, 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 0x000001D45B636F50, 16 bytes long.
 Data: <H b[&#212;           > 48 10 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D45B630C20, 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 0x000001D45B637450, 16 bytes long.
 Data: <  b[&#212;           > 20 10 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D45B636F00, 16 bytes long.
 Data: <&#248; b[&#212;           > F8 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D45B6368C0, 16 bytes long.
 Data: <&#208; b[&#212;           > D0 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D45B636D20, 16 bytes long.
 Data: <&#168; b[&#212;           > A8 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D45B636A00, 16 bytes long.
 Data: <  b[&#212;           > 80 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D45B636EB0, 16 bytes long.
 Data: <X b[&#212;           > 58 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D45B630440, 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 0x000001D45B636870, 16 bytes long.
 Data: <0 b[&#212;           > 30 0F 62 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D45B620F30, 320 bytes long.
 Data: <phc[&#212;   @ c[&#212;   > 70 68 63 5B D4 01 00 00 40 04 63 5B D4 01 00 00 
{279} normal block at 0x000001D45B636A50, 16 bytes long.
 Data: < xc[&#212;           > 90 78 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D45B636910, 16 bytes long.
 Data: <hxc[&#212;           > 68 78 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D45B630200, 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 0x000001D45B6371D0, 16 bytes long.
 Data: <@xc[&#212;           > 40 78 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D45B630380, 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 0x000001D45B6367D0, 16 bytes long.
 Data: < wc[&#212;           > 88 77 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D45B636780, 16 bytes long.
 Data: <`wc[&#212;           > 60 77 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D45B637590, 16 bytes long.
 Data: <8wc[&#212;           > 38 77 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D45B637090, 16 bytes long.
 Data: < wc[&#212;           > 10 77 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D45B637540, 16 bytes long.
 Data: <&#232;vc[&#212;           > E8 76 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D45B637400, 16 bytes long.
 Data: <&#192;vc[&#212;           > C0 76 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D45B636E60, 16 bytes long.
 Data: <&#176;\c[&#212;           > B0 5C 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D45B635CB0, 40 bytes long.
 Data: <`nc[&#212;    &#156;&]&#212;   > 60 6E 63 5B D4 01 00 00 90 9C 26 5D D4 01 00 00 
{265} normal block at 0x000001D45B637310, 16 bytes long.
 Data: <&#160;vc[&#212;           > A0 76 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D45B637130, 16 bytes long.
 Data: <xvc[&#212;           > 78 76 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D45B630B60, 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 0x000001D45B636820, 16 bytes long.
 Data: <Pvc[&#212;           > 50 76 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D45B637650, 992 bytes long.
 Data: < hc[&#212;   ` c[&#212;   > 20 68 63 5B D4 01 00 00 60 0B 63 5B D4 01 00 00 
{97} normal block at 0x000001D45B6300E0, 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 0x000001D45B62E600, 16 bytes long.
 Data: <`%c[&#212;           > 60 25 63 5B D4 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D45B632560, 40 bytes long.
 Data: < &#230;b[&#212;   &#224; c[&#212;   > 00 E6 62 5B D4 01 00 00 E0 00 63 5B D4 01 00 00 
{74} normal block at 0x000001D45B62E150, 16 bytes long.
 Data: < &#234;@&#156;&#246;           > 80 EA 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D45B62E240, 16 bytes long.
 Data: <@&#233;@&#156;&#246;           > 40 E9 40 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D45B62E1F0, 16 bytes long.
 Data: <&#248;W=&#156;&#246;           > F8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D45B62E880, 16 bytes long.
 Data: <&#216;W=&#156;&#246;           > D8 57 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D45B62DDE0, 16 bytes long.
 Data: <P =&#156;&#246;           > 50 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D45B62E7E0, 16 bytes long.
 Data: <0 =&#156;&#246;           > 30 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D45B62E420, 16 bytes long.
 Data: <&#224; =&#156;&#246;           > E0 02 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D45B62E830, 16 bytes long.
 Data: <  =&#156;&#246;           > 10 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D45B62E560, 16 bytes long.
 Data: <p =&#156;&#246;           > 70 04 3D 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D45B62E9C0, 16 bytes long.
 Data: < &#192;;&#156;&#246;           > 18 C0 3B 9C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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