Task 38614677

Name HIF2A_2_A28_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND8446_0
Workunit 31567038
Created 17 Apr 2026, 13:42:48 UTC
Sent 17 Apr 2026, 13:46:03 UTC
Report deadline 22 Apr 2026, 13:46:03 UTC
Received 17 Apr 2026, 16:25:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 2 hours 31 min 7 sec
CPU time 2 hours 22 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 539.12 MB
Peak swap size 12.57 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:54:26 (15524): wrapper (7.9.26016): starting
09:54:26 (15524): 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
09:54:28 (15524): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:54:28 (15524): 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
12:24:37 (15524): C:/Windows/system32/cmd.exe exited; CPU time 8541.531250
12:24:37 (15524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 135059275 bytes.
Dumping objects ->
{3835519} normal block at 0x000001DCC8FF38A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001DCC8FF3830, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835497} normal block at 0x000001DCC8FF37C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835486} normal block at 0x000001DCC8FF3D00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835475} normal block at 0x000001DCC8FF3C20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835444} normal block at 0x000001DCCACA2FD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835433} normal block at 0x000001DCC904CDB0, 140 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) : {3835430} normal block at 0x000001DCC8FED770, 8 bytes long.
 Data: <  &#248;&#200;&#220;   > 00 00 F8 C8 DC 01 00 00 
{3834684} normal block at 0x000001DCC904C730, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001DCC8FED5E0, 8 bytes long.
 Data: <p&#214;&#253;&#200;&#220;   > 70 D6 FD C8 DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001DCC8FE0CE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DCC8FE2180, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001DCC8FF5230, 16 bytes long.
 Data: <&#184;V&#255;&#200;&#220;           > B8 56 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DCC8FF4A10, 16 bytes long.
 Data: < V&#255;&#200;&#220;           > 90 56 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DCC8FF1090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001DCC8FF4F10, 16 bytes long.
 Data: <hV&#255;&#200;&#220;           > 68 56 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DCC8FF4B00, 16 bytes long.
 Data: <@V&#255;&#200;&#220;           > 40 56 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DCC8FF52D0, 16 bytes long.
 Data: < V&#255;&#200;&#220;           > 18 56 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DCC8FF4880, 16 bytes long.
 Data: <&#240;U&#255;&#200;&#220;           > F0 55 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DCC8FF3D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001DCC8FF4830, 16 bytes long.
 Data: <&#168; &#254;&#200;&#220;           > A8 06 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DCC8FF0FD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001DCC8FF5280, 16 bytes long.
 Data: <  &#254;&#200;&#220;           > 80 06 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DCC8FF4920, 16 bytes long.
 Data: <X &#254;&#200;&#220;           > 58 06 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DCC8FF47E0, 16 bytes long.
 Data: <0 &#254;&#200;&#220;           > 30 06 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DCC8FF46A0, 16 bytes long.
 Data: <  &#254;&#200;&#220;           > 08 06 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DCC8FF4E70, 16 bytes long.
 Data: <&#224; &#254;&#200;&#220;           > E0 05 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DCC8FF4650, 16 bytes long.
 Data: <&#184; &#254;&#200;&#220;           > B8 05 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DCC8FF11B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001DCC8FF48D0, 16 bytes long.
 Data: <  &#254;&#200;&#220;           > 90 05 FE C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DCC8FE0590, 320 bytes long.
 Data: <&#208;H&#255;&#200;&#220;   &#176; &#255;&#200;&#220;   > D0 48 FF C8 DC 01 00 00 B0 11 FF C8 DC 01 00 00 
{273} normal block at 0x000001DCC8FF4EC0, 16 bytes long.
 Data: <&#208;U&#255;&#200;&#220;           > D0 55 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DCC8FF49C0, 16 bytes long.
 Data: <&#168;U&#255;&#200;&#220;           > A8 55 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DCC8FF0D90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001DCC8FF4D30, 16 bytes long.
 Data: < U&#255;&#200;&#220;           > 80 55 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DCC8FF1630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001DCC8FF4BA0, 16 bytes long.
 Data: <&#200;T&#255;&#200;&#220;           > C8 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DCC8FF4970, 16 bytes long.
 Data: <&#160;T&#255;&#200;&#220;           > A0 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DCC8FF51E0, 16 bytes long.
 Data: <xT&#255;&#200;&#220;           > 78 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DCC8FF5050, 16 bytes long.
 Data: <PT&#255;&#200;&#220;           > 50 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DCC8FF4C90, 16 bytes long.
 Data: <(T&#255;&#200;&#220;           > 28 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DCC8FF4600, 16 bytes long.
 Data: < T&#255;&#200;&#220;           > 00 54 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DCC8FF4C40, 16 bytes long.
 Data: <&#192;>&#255;&#200;&#220;           > C0 3E FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DCC8FF3EC0, 40 bytes long.
 Data: <@L&#255;&#200;&#220;   &#208;/&#202;&#202;&#220;   > 40 4C FF C8 DC 01 00 00 D0 2F CA CA DC 01 00 00 
{259} normal block at 0x000001DCC8FF4E20, 16 bytes long.
 Data: <&#224;S&#255;&#200;&#220;           > E0 53 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DCC8FF4DD0, 16 bytes long.
 Data: <&#184;S&#255;&#200;&#220;           > B8 53 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DCC8FF0EB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001DCC8FF4470, 16 bytes long.
 Data: < S&#255;&#200;&#220;           > 90 53 FF C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DCC8FF5390, 992 bytes long.
 Data: <pD&#255;&#200;&#220;   &#176; &#255;&#200;&#220;   > 70 44 FF C8 DC 01 00 00 B0 0E FF C8 DC 01 00 00 
{91} normal block at 0x000001DCC8FF12D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001DCC8FED8B0, 16 bytes long.
 Data: <&#224;&#197;&#253;&#200;&#220;           > E0 C5 FD C8 DC 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001DCC8FDC5E0, 40 bytes long.
 Data: <&#176;&#216;&#254;&#200;&#220;   &#208; &#255;&#200;&#220;   > B0 D8 FE C8 DC 01 00 00 D0 12 FF C8 DC 01 00 00 
{68} normal block at 0x000001DCC8FECFF0, 16 bytes long.
 Data: < &#234;&#133;c&#246;           > 80 EA 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DCC8FEDA40, 16 bytes long.
 Data: <@&#233;&#133;c&#246;           > 40 E9 85 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DCC8FED220, 16 bytes long.
 Data: <&#248;W&#130;c&#246;           > F8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DCC8FEDA90, 16 bytes long.
 Data: <&#216;W&#130;c&#246;           > D8 57 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DCC8FED9F0, 16 bytes long.
 Data: <P &#130;c&#246;           > 50 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DCC8FED680, 16 bytes long.
 Data: <0 &#130;c&#246;           > 30 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DCC8FEDE50, 16 bytes long.
 Data: <&#224; &#130;c&#246;           > E0 02 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DCC8FECF50, 16 bytes long.
 Data: <  &#130;c&#246;           > 10 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DCC8FEDB80, 16 bytes long.
 Data: <p &#130;c&#246;           > 70 04 82 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DCC8FED040, 16 bytes long.
 Data: < &#192; c&#246;           > 18 C0 80 63 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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