Task 38582647

Name HIF2A_A08_A39_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7657_1
Workunit 31546905
Created 13 Dec 2025, 8:56:14 UTC
Sent 13 Dec 2025, 8:56:21 UTC
Report deadline 18 Dec 2025, 8:56:21 UTC
Received 13 Dec 2025, 15:27:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618026
Run time 5 hours 55 min 28 sec
CPU time 5 hours 53 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,857.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.36 MB
Peak swap size 4.89 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
03:19:40 (8672): wrapper (7.9.26016): starting
03:19:40 (8672): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A39_0.pdb
QB_A08_A39_0.xml
QB_A08_A39_equil.pdb
QB_A08_A39.inpcrd
QB_A08_A39_input.yaml
QB_A08_A39_mdlambda.pdb
QB_A08_A39_min.pdb
QB_A08_A39_npt.pdb
QB_A08_A39.pdb
QB_A08_A39.prmtop
QB_A08_A39_sys.xml
QB_A08_A39_therm.pdb
run.bat
run.sh
03:19:41 (8672): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:19:41 (8672): 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\4\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\4\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
09:25:38 (8672): C:/Windows/system32/cmd.exe exited; CPU time 21188.734375
09:25:38 (8672): called boinc_finish(0)
0 bytes in 0 Free Blocks.
574 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: 229222839 bytes.
Dumping objects ->
{3835399} normal block at 0x0000025AFF5A5B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835388} normal block at 0x0000025AFF5A57F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835377} normal block at 0x0000025AFF5A5940, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835366} normal block at 0x0000025AFF5A5B00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835355} normal block at 0x0000025AFF5A6510, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835324} normal block at 0x0000025AFFDB1B10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000025AFF64D600, 159 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) : {3835310} normal block at 0x0000025AFF576910, 8 bytes long.
 Data: <  &#203;&#255;Z   > 00 00 CB FF 5A 02 00 00 
{3834623} normal block at 0x0000025AFF64D980, 159 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000025AFF576C30, 8 bytes long.
 Data: < (&#228;&#255;Z   > 00 28 E4 FF 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000025AFF57FF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025AFF565C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000025AFF581540, 16 bytes long.
 Data: <h4X&#255;Z           > 68 34 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025AFF5814A0, 16 bytes long.
 Data: <@4X&#255;Z           > 40 34 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025AFF57CB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000025AFF581770, 16 bytes long.
 Data: < 4X&#255;Z           > 18 34 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025AFF5814F0, 16 bytes long.
 Data: <&#240;3X&#255;Z           > F0 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025AFF581B30, 16 bytes long.
 Data: <&#200;3X&#255;Z           > C8 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025AFF581450, 16 bytes long.
 Data: <&#160;3X&#255;Z           > A0 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025AFF57B110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000025AFF581810, 16 bytes long.
 Data: < &#193;W&#255;Z           > 88 C1 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025AFF57D190, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000025AFF581C20, 16 bytes long.
 Data: <`&#193;W&#255;Z           > 60 C1 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025AFF581720, 16 bytes long.
 Data: <8&#193;W&#255;Z           > 38 C1 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025AFF581130, 16 bytes long.
 Data: < &#193;W&#255;Z           > 10 C1 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025AFF581310, 16 bytes long.
 Data: <&#232;&#192;W&#255;Z           > E8 C0 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025AFF5816D0, 16 bytes long.
 Data: <&#192;&#192;W&#255;Z           > C0 C0 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025AFF580DC0, 16 bytes long.
 Data: < &#192;W&#255;Z           > 98 C0 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025AFF57C7D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{270} normal block at 0x0000025AFF581900, 16 bytes long.
 Data: <p&#192;W&#255;Z           > 70 C0 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025AFF57C070, 320 bytes long.
 Data: <  X&#255;Z   &#208;&#199;W&#255;Z   > 00 19 58 FF 5A 02 00 00 D0 C7 57 FF 5A 02 00 00 
{268} normal block at 0x0000025AFF581680, 16 bytes long.
 Data: < 3X&#255;Z           > 80 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025AFF5810E0, 16 bytes long.
 Data: <X3X&#255;Z           > 58 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025AFF57C470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000025AFF581270, 16 bytes long.
 Data: <03X&#255;Z           > 30 33 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025AFF57CE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000025AFF581AE0, 16 bytes long.
 Data: <x2X&#255;Z           > 78 32 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025AFF581090, 16 bytes long.
 Data: <P2X&#255;Z           > 50 32 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025AFF581630, 16 bytes long.
 Data: <(2X&#255;Z           > 28 32 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025AFF580F50, 16 bytes long.
 Data: < 2X&#255;Z           > 00 32 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025AFF580FF0, 16 bytes long.
 Data: <&#216;1X&#255;Z           > D8 31 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025AFF5815E0, 16 bytes long.
 Data: <&#176;1X&#255;Z           > B0 31 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000025AFF581040, 16 bytes long.
 Data: <p&#181;W&#255;Z           > 70 B5 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025AFF57B570, 40 bytes long.
 Data: <@ X&#255;Z     &#219;&#255;Z   > 40 10 58 FF 5A 02 00 00 10 1B DB FF 5A 02 00 00 
{254} normal block at 0x0000025AFF581400, 16 bytes long.
 Data: < 1X&#255;Z           > 90 31 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000025AFF5817C0, 16 bytes long.
 Data: <h1X&#255;Z           > 68 31 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025AFF57CEF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000025AFF581180, 16 bytes long.
 Data: <@1X&#255;Z           > 40 31 58 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000025AFF583140, 992 bytes long.
 Data: <  X&#255;Z   &#240;&#206;W&#255;Z   > 80 11 58 FF 5A 02 00 00 F0 CE 57 FF 5A 02 00 00 
{86} normal block at 0x0000025AFF57C770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000025AFF5763C0, 16 bytes long.
 Data: <0&#176;W&#255;Z           > 30 B0 57 FF 5A 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000025AFF57B030, 40 bytes long.
 Data: <&#192;cW&#255;Z   p&#199;W&#255;Z   > C0 63 57 FF 5A 02 00 00 70 C7 57 FF 5A 02 00 00 
{63} normal block at 0x0000025AFF576AF0, 16 bytes long.
 Data: < &#234;l^&#246;           > 80 EA 6C 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025AFF577130, 16 bytes long.
 Data: <@&#233;l^&#246;           > 40 E9 6C 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025AFF576CD0, 16 bytes long.
 Data: <&#248;Wi^&#246;           > F8 57 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025AFF576AA0, 16 bytes long.
 Data: <&#216;Wi^&#246;           > D8 57 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025AFF576820, 16 bytes long.
 Data: <P i^&#246;           > 50 04 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025AFF5767D0, 16 bytes long.
 Data: <0 i^&#246;           > 30 04 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025AFF576EB0, 16 bytes long.
 Data: <&#224; i^&#246;           > E0 02 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025AFF576870, 16 bytes long.
 Data: <  i^&#246;           > 10 04 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000025AFF576730, 16 bytes long.
 Data: <p i^&#246;           > 70 04 69 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000025AFF576550, 16 bytes long.
 Data: < &#192;g^&#246;           > 18 C0 67 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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