Task 38582693

Name HIF2A_A05_A35_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7324_0
Workunit 31546966
Created 13 Dec 2025, 9:43:10 UTC
Sent 13 Dec 2025, 9:43:12 UTC
Report deadline 18 Dec 2025, 9:43:12 UTC
Received 13 Dec 2025, 16:18:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 2 hours 48 min 17 sec
CPU time 1 hours 55 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,624.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.35 MB
Peak swap size 12.59 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:29:51 (62708): wrapper (7.9.26016): starting
07:29:51 (62708): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
07:29:52 (62708): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:29:52 (62708): 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\6\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\6\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:17:23 (62708): C:/Windows/system32/cmd.exe exited; CPU time 6913.593750
10:17:23 (62708): 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: 182249949 bytes.
Dumping objects ->
{3835309} normal block at 0x000002D472DDD650, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002D472DDDD50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002D472DDD500, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002D4710048C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002D471004850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000002D472E27F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002D472E3F020, 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) : {3835220} normal block at 0x000002D470FFD900, 8 bytes long.
 Data: <  Rq&#212;   > 00 00 52 71 D4 02 00 00 
{3834573} normal block at 0x000002D472E3E520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002D470FFD680, 8 bytes long.
 Data: < 9&#232;r&#212;   > 80 39 E8 72 D4 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002D470FF0690, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D470FF1A30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002D471005FE0, 16 bytes long.
 Data: <&#248;e q&#212;           > F8 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D471005450, 16 bytes long.
 Data: <&#208;e q&#212;           > D0 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D471001380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002D471005400, 16 bytes long.
 Data: <&#168;e q&#212;           > A8 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D471005F40, 16 bytes long.
 Data: < e q&#212;           > 80 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002D4710053B0, 16 bytes long.
 Data: <Xe q&#212;           > 58 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D4710057C0, 16 bytes long.
 Data: <0e q&#212;           > 30 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002D471004AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002D471005630, 16 bytes long.
 Data: <(&#182;&#254;p&#212;           > 28 B6 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D471000A20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002D471005720, 16 bytes long.
 Data: < &#182;&#254;p&#212;           > 00 B6 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D471005810, 16 bytes long.
 Data: <&#216;&#181;&#254;p&#212;           > D8 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D4710059F0, 16 bytes long.
 Data: <&#176;&#181;&#254;p&#212;           > B0 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D471005BD0, 16 bytes long.
 Data: < &#181;&#254;p&#212;           > 88 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D471005B80, 16 bytes long.
 Data: <`&#181;&#254;p&#212;           > 60 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D471005B30, 16 bytes long.
 Data: <8&#181;&#254;p&#212;           > 38 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002D4710011A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002D471005AE0, 16 bytes long.
 Data: < &#181;&#254;p&#212;           > 10 B5 FE 70 D4 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D470FEB510, 320 bytes long.
 Data: <&#224;Z q&#212;   &#160;  q&#212;   > E0 5A 00 71 D4 02 00 00 A0 11 00 71 D4 02 00 00 
{275} normal block at 0x000002D471005360, 16 bytes long.
 Data: < e q&#212;           > 10 65 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D4710056D0, 16 bytes long.
 Data: <&#232;d q&#212;           > E8 64 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D4710007E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002D4710059A0, 16 bytes long.
 Data: <&#192;d q&#212;           > C0 64 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D471000960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002D471005310, 16 bytes long.
 Data: < d q&#212;           > 08 64 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D471005C20, 16 bytes long.
 Data: <&#224;c q&#212;           > E0 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D471005A90, 16 bytes long.
 Data: <&#184;c q&#212;           > B8 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002D471005CC0, 16 bytes long.
 Data: < c q&#212;           > 90 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D471005770, 16 bytes long.
 Data: <hc q&#212;           > 68 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D471005950, 16 bytes long.
 Data: <@c q&#212;           > 40 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D4710055E0, 16 bytes long.
 Data: <0I q&#212;           > 30 49 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D471004930, 40 bytes long.
 Data: <&#224;U q&#212;     &#226;r&#212;   > E0 55 00 71 D4 02 00 00 00 7F E2 72 D4 02 00 00 
{261} normal block at 0x000002D471006170, 16 bytes long.
 Data: < c q&#212;           > 20 63 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D471005F90, 16 bytes long.
 Data: <&#248;b q&#212;           > F8 62 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002D471000900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002D471006260, 16 bytes long.
 Data: <&#208;b q&#212;           > D0 62 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D4710062D0, 992 bytes long.
 Data: <`b q&#212;    	 q&#212;   > 60 62 00 71 D4 02 00 00 00 09 00 71 D4 02 00 00 
{93} normal block at 0x000002D471000AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002D470FFD630, 16 bytes long.
 Data: <&#208;K q&#212;           > D0 4B 00 71 D4 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002D471004BD0, 40 bytes long.
 Data: <0&#214;&#255;p&#212;   &#224;  q&#212;   > 30 D6 FF 70 D4 02 00 00 E0 0A 00 71 D4 02 00 00 
{70} normal block at 0x000002D470FFDA40, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D470FFDD10, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D470FFDB30, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D470FFDBD0, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D470FFDE50, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D470FFD540, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D470FFD0E0, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D470FFCFF0, 16 bytes long.
 Data: <   Q&#247;           > 10 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D470FFD180, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D470FFD5E0, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 1A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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