Task 38623172

Name HIF2A_2_A28_A11_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND2477_0
Workunit 31573827
Created 21 Apr 2026, 7:04:35 UTC
Sent 21 Apr 2026, 7:04:46 UTC
Report deadline 26 Apr 2026, 7:04:46 UTC
Received 21 Apr 2026, 16:31:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 22 min 29 sec
CPU time 2 hours 21 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 466.04 MB
Peak swap size 9.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:09:16 (50660): wrapper (7.9.26016): starting
10:09:16 (50660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A11_0.pdb
QB_A28_A11_0.xml
QB_A28_A11.inpcrd
QB_A28_A11_input.yaml
QB_A28_A11.pdb
QB_A28_A11.prmtop
QB_A28_A11_sys.xml
run.bat
run.sh
10:09:17 (50660): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:09:17 (50660): 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\1\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\1\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
12:31:21 (50660): C:/Windows/system32/cmd.exe exited; CPU time 8509.859375
12:31:21 (50660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 192667267 bytes.
Dumping objects ->
{3835547} normal block at 0x000001E03A505700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001E03A505770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001E03A505690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001E03A505620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001E03A5055B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001E03C1E58C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001E03C1FF710, 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) : {3835458} normal block at 0x000001E03A4FE6D0, 8 bytes long.
 Data: <  L:&#224;   > 00 00 4C 3A E0 01 00 00 
{3834685} normal block at 0x000001E03C1FEE20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001E03A4FE450, 8 bytes long.
 Data: <&#224;&#197;R:&#224;   > E0 C5 52 3A E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001E03A4F16B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001E03A4F2730, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001E03A506810, 16 bytes long.
 Data: <&#200;sP:&#224;           > C8 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E03A506A40, 16 bytes long.
 Data: <&#160;sP:&#224;           > A0 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E03A500530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001E03A5062C0, 16 bytes long.
 Data: <xsP:&#224;           > 78 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E03A506D10, 16 bytes long.
 Data: <PsP:&#224;           > 50 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E03A506CC0, 16 bytes long.
 Data: <(sP:&#224;           > 28 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E03A506770, 16 bytes long.
 Data: < sP:&#224;           > 00 73 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E03A505A10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001E03A506400, 16 bytes long.
 Data: <x O:&#224;           > 78 02 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E03A500170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001E03A5069A0, 16 bytes long.
 Data: <P O:&#224;           > 50 02 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E03A506130, 16 bytes long.
 Data: <( O:&#224;           > 28 02 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E03A5060E0, 16 bytes long.
 Data: <  O:&#224;           > 00 02 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E03A506950, 16 bytes long.
 Data: <&#216; O:&#224;           > D8 01 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E03A5069F0, 16 bytes long.
 Data: <&#176; O:&#224;           > B0 01 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E03A5061D0, 16 bytes long.
 Data: <  O:&#224;           > 88 01 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E03A4FFE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001E03A5067C0, 16 bytes long.
 Data: <` O:&#224;           > 60 01 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E03A4F0160, 320 bytes long.
 Data: <&#192;gP:&#224;   p&#254;O:&#224;   > C0 67 50 3A E0 01 00 00 70 FE 4F 3A E0 01 00 00 
{277} normal block at 0x000001E03A506900, 16 bytes long.
 Data: <&#224;rP:&#224;           > E0 72 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E03A506270, 16 bytes long.
 Data: <&#184;rP:&#224;           > B8 72 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E03A4FFE10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001E03A506F90, 16 bytes long.
 Data: < rP:&#224;           > 90 72 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E03A5004D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001E03A5066D0, 16 bytes long.
 Data: <&#216;qP:&#224;           > D8 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E03A506860, 16 bytes long.
 Data: <&#176;qP:&#224;           > B0 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E03A506DB0, 16 bytes long.
 Data: < qP:&#224;           > 88 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E03A506720, 16 bytes long.
 Data: <`qP:&#224;           > 60 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E03A506180, 16 bytes long.
 Data: <8qP:&#224;           > 38 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E03A506310, 16 bytes long.
 Data: < qP:&#224;           > 10 71 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E03A506220, 16 bytes long.
 Data: <&#192;XP:&#224;           > C0 58 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E03A5058C0, 40 bytes long.
 Data: < bP:&#224;   &#192;X <&#224;   > 20 62 50 3A E0 01 00 00 C0 58 1E 3C E0 01 00 00 
{263} normal block at 0x000001E03A506F40, 16 bytes long.
 Data: <&#240;pP:&#224;           > F0 70 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E03A506D60, 16 bytes long.
 Data: <&#200;pP:&#224;           > C8 70 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E03A500830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001E03A506680, 16 bytes long.
 Data: <&#160;pP:&#224;           > A0 70 50 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E03A5070A0, 992 bytes long.
 Data: < fP:&#224;   0 P:&#224;   > 80 66 50 3A E0 01 00 00 30 08 50 3A E0 01 00 00 
{95} normal block at 0x000001E03A500110, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001E03A4FE400, 16 bytes long.
 Data: <&#160; O:&#224;           > A0 0B 4F 3A E0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001E03A4F0BA0, 40 bytes long.
 Data: < &#228;O:&#224;     P:&#224;   > 00 E4 4F 3A E0 01 00 00 10 01 50 3A E0 01 00 00 
{72} normal block at 0x000001E03A4FDA50, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001E03A4FE5E0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E03A4FE090, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E03A4FE360, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E03A4FDAF0, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E03A4FDE10, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E03A4FDAA0, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E03A4FE310, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E03A4FE2C0, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E03A4FDA00, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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