Task 38619737

Name HIF2A_2_A03_A34_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND9688_0
Workunit 31571056
Created 19 Apr 2026, 1:10:54 UTC
Sent 19 Apr 2026, 1:11:00 UTC
Report deadline 24 Apr 2026, 1:11:00 UTC
Received 19 Apr 2026, 13:01:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 2 hours 5 min 10 sec
CPU time 2 hours 5 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.41 MB
Peak swap size 9.53 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:57:10 (5260): wrapper (7.9.26016): starting
05:57:10 (5260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A34_0.pdb
QB_A03_A34_0.xml
QB_A03_A34.inpcrd
QB_A03_A34_input.yaml
QB_A03_A34.pdb
QB_A03_A34.prmtop
QB_A03_A34_sys.xml
run.bat
run.sh
05:57:11 (5260): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:57:11 (5260): 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 'D:\BOINCData\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 'D:\BOINCData\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
07:59:09 (5260): C:/Windows/system32/cmd.exe exited; CPU time 7510.421875
07:59:09 (5260): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 93793931 bytes.
Dumping objects ->
{3835219} normal block at 0x0000017374414AC0, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x0000017376206EB0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x0000017376206C10, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x0000017376206A30, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x00000173762069D0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x0000017374414A50, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x00000173761CE3C0, 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) : {3835130} normal block at 0x000001737440D760, 8 bytes long.
 Data: <  9ts   > 00 00 39 74 73 01 00 00 
{3834534} normal block at 0x00000173761CEB50, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001737440DC60, 8 bytes long.
 Data: <p&#214;?ts   > 70 D6 3F 74 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000017374400BB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017374402610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000017374415750, 16 bytes long.
 Data: <&#232;dAts           > E8 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017374415A70, 16 bytes long.
 Data: <&#192;dAts           > C0 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000173744108B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000017374415B60, 16 bytes long.
 Data: < dAts           > 98 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017374415340, 16 bytes long.
 Data: <pdAts           > 70 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000173744152A0, 16 bytes long.
 Data: <HdAts           > 48 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017374415700, 16 bytes long.
 Data: < dAts           > 20 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017374414C80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000017374415250, 16 bytes long.
 Data: <&#184; @ts           > B8 06 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017374410B50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000017374415930, 16 bytes long.
 Data: <  @ts           > 90 06 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000173744156B0, 16 bytes long.
 Data: <h @ts           > 68 06 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017374415610, 16 bytes long.
 Data: <@ @ts           > 40 06 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017374415840, 16 bytes long.
 Data: <  @ts           > 18 06 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017374415B10, 16 bytes long.
 Data: <&#240; @ts           > F0 05 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017374415F20, 16 bytes long.
 Data: <&#200; @ts           > C8 05 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017374410850, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000173744157F0, 16 bytes long.
 Data: <&#160; @ts           > A0 05 40 74 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000173744005A0, 320 bytes long.
 Data: <&#240;WAts   P Ats   > F0 57 41 74 73 01 00 00 50 08 41 74 73 01 00 00 
{274} normal block at 0x0000017374415520, 16 bytes long.
 Data: < dAts           > 00 64 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000173744154D0, 16 bytes long.
 Data: <&#216;cAts           > D8 63 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000173744107F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000017374415D40, 16 bytes long.
 Data: <&#176;cAts           > B0 63 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017374410CD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000017374415660, 16 bytes long.
 Data: <&#248;bAts           > F8 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017374415BB0, 16 bytes long.
 Data: <&#208;bAts           > D0 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000173744152F0, 16 bytes long.
 Data: <&#168;bAts           > A8 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017374415CF0, 16 bytes long.
 Data: < bAts           > 80 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000173744155C0, 16 bytes long.
 Data: <XbAts           > 58 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017374415CA0, 16 bytes long.
 Data: <0bAts           > 30 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017374415200, 16 bytes long.
 Data: <&#240;EAts           > F0 45 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000173744145F0, 40 bytes long.
 Data: < RAts   PJAts   > 00 52 41 74 73 01 00 00 50 4A 41 74 73 01 00 00 
{260} normal block at 0x0000017374415390, 16 bytes long.
 Data: < bAts           > 10 62 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017374415480, 16 bytes long.
 Data: <&#232;aAts           > E8 61 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017374410910, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000173744157A0, 16 bytes long.
 Data: <&#192;aAts           > C0 61 41 74 73 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000173744161C0, 992 bytes long.
 Data: <&#160;WAts    	Ats   > A0 57 41 74 73 01 00 00 10 09 41 74 73 01 00 00 
{92} normal block at 0x0000017374410F70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001737440DD50, 16 bytes long.
 Data: <&#240;&#227;?ts           > F0 E3 3F 74 73 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000173743FE3F0, 40 bytes long.
 Data: <P&#221;@ts   p Ats   > 50 DD 40 74 73 01 00 00 70 0F 41 74 73 01 00 00 
{69} normal block at 0x000001737440CEF0, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001737440D580, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001737440DDF0, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001737440DA80, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001737440D990, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001737440DE40, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001737440DB70, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001737440D300, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001737440D530, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001737440DC10, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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