Task 38614681

Name HIF2A_2_A28_A22_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND2545_0
Workunit 31567042
Created 17 Apr 2026, 13:42:48 UTC
Sent 17 Apr 2026, 13:47:10 UTC
Report deadline 22 Apr 2026, 13:47:10 UTC
Received 17 Apr 2026, 16:07:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580417
Run time 2 hours 19 min 37 sec
CPU time 2 hours 18 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,069.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 454.73 MB
Peak swap size 6.45 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:48:04 (17844): wrapper (7.9.26016): starting
09:48:04 (17844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
09:48:05 (17844): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:48:05 (17844): 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
12:06:51 (17844): C:/Windows/system32/cmd.exe exited; CPU time 8294.437500
12:06:51 (17844): 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: 137940769 bytes.
Dumping objects ->
{3835467} normal block at 0x000001BB88295570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835456} normal block at 0x000001BB88295500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x000001BB88295490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835434} normal block at 0x000001BB88295260, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835423} normal block at 0x000001BB88295420, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835392} normal block at 0x000001BB89E99B30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835381} normal block at 0x000001BB89EE9CC0, 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) : {3835378} normal block at 0x000001BB8828D900, 8 bytes long.
 Data: <  &#187;&#137;&#187;   > 00 00 BB 89 BB 01 00 00 
{3834656} normal block at 0x000001BB89EE9D70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001BB8828DBD0, 8 bytes long.
 Data: < M&#239;&#137;&#187;   > 90 4D EF 89 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001BB882818C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BB88282690, 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 0x000001BB88296540, 16 bytes long.
 Data: < p) &#187;           > 08 70 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001BB88296090, 16 bytes long.
 Data: <&#224;o) &#187;           > E0 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BB88290310, 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 0x000001BB882964F0, 16 bytes long.
 Data: <&#184;o) &#187;           > B8 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BB88295D70, 16 bytes long.
 Data: < o) &#187;           > 90 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BB88296770, 16 bytes long.
 Data: <ho) &#187;           > 68 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BB882969F0, 16 bytes long.
 Data: <@o) &#187;           > 40 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB882956C0, 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 0x000001BB88295D20, 16 bytes long.
 Data: <H ( &#187;           > 48 0C 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB88290130, 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 0x000001BB88295F00, 16 bytes long.
 Data: <  ( &#187;           > 20 0C 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB88296810, 16 bytes long.
 Data: <&#248; ( &#187;           > F8 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB882967C0, 16 bytes long.
 Data: <&#208; ( &#187;           > D0 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB88296C70, 16 bytes long.
 Data: <&#168; ( &#187;           > A8 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB88296220, 16 bytes long.
 Data: <  ( &#187;           > 80 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BB882964A0, 16 bytes long.
 Data: <X ( &#187;           > 58 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB8828FB30, 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 0x000001BB88295EB0, 16 bytes long.
 Data: <0 ( &#187;           > 30 0B 28 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BB88280B30, 320 bytes long.
 Data: <&#176;^) &#187;   0&#251;( &#187;   > B0 5E 29 88 BB 01 00 00 30 FB 28 88 BB 01 00 00 
{276} normal block at 0x000001BB88296040, 16 bytes long.
 Data: < o) &#187;           > 20 6F 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB88296B80, 16 bytes long.
 Data: <&#248;n) &#187;           > F8 6E 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB88290550, 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 0x000001BB88296400, 16 bytes long.
 Data: <&#208;n) &#187;           > D0 6E 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB8828FAD0, 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 0x000001BB88296AE0, 16 bytes long.
 Data: < n) &#187;           > 18 6E 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BB88296C20, 16 bytes long.
 Data: <&#240;m) &#187;           > F0 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB88295E60, 16 bytes long.
 Data: <&#200;m) &#187;           > C8 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BB88296720, 16 bytes long.
 Data: <&#160;m) &#187;           > A0 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB882966D0, 16 bytes long.
 Data: <xm) &#187;           > 78 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB882963B0, 16 bytes long.
 Data: <Pm) &#187;           > 50 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB88295FF0, 16 bytes long.
 Data: <&#224;U) &#187;           > E0 55 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BB882955E0, 40 bytes long.
 Data: <&#240;_) &#187;   0&#155;&#233;&#137;&#187;   > F0 5F 29 88 BB 01 00 00 30 9B E9 89 BB 01 00 00 
{262} normal block at 0x000001BB882961D0, 16 bytes long.
 Data: <0m) &#187;           > 30 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB88296A90, 16 bytes long.
 Data: < m) &#187;           > 08 6D 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BB8828FE30, 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 0x000001BB88296680, 16 bytes long.
 Data: <&#224;l) &#187;           > E0 6C 29 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BB88296CE0, 992 bytes long.
 Data: < f) &#187;   0&#254;( &#187;   > 80 66 29 88 BB 01 00 00 30 FE 28 88 BB 01 00 00 
{94} normal block at 0x000001BB882905B0, 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 0x000001BB8828E210, 16 bytes long.
 Data: <p&#243;' &#187;           > 70 F3 27 88 BB 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001BB8827F370, 40 bytes long.
 Data: < &#226;( &#187;   &#176; ) &#187;   > 10 E2 28 88 BB 01 00 00 B0 05 29 88 BB 01 00 00 
{71} normal block at 0x000001BB8828DF90, 16 bytes long.
 Data: < &#234;[f&#247;           > 80 EA 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001BB8828E030, 16 bytes long.
 Data: <@&#233;[f&#247;           > 40 E9 5B 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BB8828E490, 16 bytes long.
 Data: <&#248;WXf&#247;           > F8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BB8828DCC0, 16 bytes long.
 Data: <&#216;WXf&#247;           > D8 57 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BB8828DA90, 16 bytes long.
 Data: <P Xf&#247;           > 50 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BB8828E0D0, 16 bytes long.
 Data: <0 Xf&#247;           > 30 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BB8828DDB0, 16 bytes long.
 Data: <&#224; Xf&#247;           > E0 02 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BB8828E080, 16 bytes long.
 Data: <  Xf&#247;           > 10 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BB8828DFE0, 16 bytes long.
 Data: <p Xf&#247;           > 70 04 58 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BB8828DC70, 16 bytes long.
 Data: < &#192;Vf&#247;           > 18 C0 56 66 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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