Task 38583136

Name HIF2A_A26_A20_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4023_0
Workunit 31547322
Created 13 Dec 2025, 20:10:24 UTC
Sent 13 Dec 2025, 20:10:27 UTC
Report deadline 18 Dec 2025, 20:10:27 UTC
Received 13 Dec 2025, 23:23:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 3 hours 11 min 36 sec
CPU time 3 hours 10 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 493.11 MB
Peak swap size 12.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:12:29 (306692): wrapper (7.9.26016): starting
13:12:29 (306692): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A20_0.pdb
QB_A26_A20_0.xml
QB_A26_A20_equil.pdb
QB_A26_A20.inpcrd
QB_A26_A20_input.yaml
QB_A26_A20_mdlambda.pdb
QB_A26_A20_min.pdb
QB_A26_A20_npt.pdb
QB_A26_A20.pdb
QB_A26_A20.prmtop
QB_A26_A20_sys.xml
QB_A26_A20_therm.pdb
run.bat
run.sh
13:12:30 (306692): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:12:30 (306692): 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\23\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\23\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
16:22:42 (306692): C:/Windows/system32/cmd.exe exited; CPU time 11414.500000
16:22:42 (306692): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 238023818 bytes.
Dumping objects ->
{3835633} normal block at 0x000001C3687ED7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000001C3687EE060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000001C3687ED730, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000001C3687ED500, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000001C366B04820, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x000001C368837D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001C36884DAC0, 85 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) : {3835544} normal block at 0x000001C366AFD7A0, 8 bytes long.
 Data: <  &#168;f&#195;   > 00 00 A8 66 C3 01 00 00 
{3834735} normal block at 0x000001C36884D340, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001C366AFDD40, 8 bytes long.
 Data: < 9&#137;h&#195;   > 80 39 89 68 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001C366AF0E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C366AF1E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001C366B05F80, 16 bytes long.
 Data: <8f&#176;f&#195;           > 38 66 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C366B05800, 16 bytes long.
 Data: < f&#176;f&#195;           > 10 66 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C366AFF720, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001C366B06070, 16 bytes long.
 Data: <&#232;e&#176;f&#195;           > E8 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C366B05E40, 16 bytes long.
 Data: <&#192;e&#176;f&#195;           > C0 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C366B05DF0, 16 bytes long.
 Data: < e&#176;f&#195;           > 98 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C366B05DA0, 16 bytes long.
 Data: <pe&#176;f&#195;           > 70 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C366B04740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001C366B055D0, 16 bytes long.
 Data: <  &#175;f&#195;           > 18 07 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C366AFFF00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001C366B05D50, 16 bytes long.
 Data: <&#240; &#175;f&#195;           > F0 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C366B05C10, 16 bytes long.
 Data: <&#200; &#175;f&#195;           > C8 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C366B06200, 16 bytes long.
 Data: <&#160; &#175;f&#195;           > A0 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C366B05F30, 16 bytes long.
 Data: <x &#175;f&#195;           > 78 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C366B05440, 16 bytes long.
 Data: <P &#175;f&#195;           > 50 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C366B05AD0, 16 bytes long.
 Data: <( &#175;f&#195;           > 28 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C366AFF900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001C366B05A80, 16 bytes long.
 Data: <  &#175;f&#195;           > 00 06 AF 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C366AF0600, 320 bytes long.
 Data: < Z&#176;f&#195;    &#249;&#175;f&#195;   > 80 5A B0 66 C3 01 00 00 00 F9 AF 66 C3 01 00 00 
{280} normal block at 0x000001C366B05710, 16 bytes long.
 Data: <Pe&#176;f&#195;           > 50 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C366B058A0, 16 bytes long.
 Data: <(e&#176;f&#195;           > 28 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C366AFFA20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001C366B05D00, 16 bytes long.
 Data: < e&#176;f&#195;           > 00 65 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C366AFF420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001C366B05FD0, 16 bytes long.
 Data: <Hd&#176;f&#195;           > 48 64 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C366B05CB0, 16 bytes long.
 Data: < d&#176;f&#195;           > 20 64 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C366B057B0, 16 bytes long.
 Data: <&#248;c&#176;f&#195;           > F8 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C366B053F0, 16 bytes long.
 Data: <&#208;c&#176;f&#195;           > D0 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C366B05B70, 16 bytes long.
 Data: <&#168;c&#176;f&#195;           > A8 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C366B05620, 16 bytes long.
 Data: < c&#176;f&#195;           > 80 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C366B06020, 16 bytes long.
 Data: <@N&#176;f&#195;           > 40 4E B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C366B04E40, 40 bytes long.
 Data: < `&#176;f&#195;    }&#131;h&#195;   > 20 60 B0 66 C3 01 00 00 00 7D 83 68 C3 01 00 00 
{266} normal block at 0x000001C366B05EE0, 16 bytes long.
 Data: <`c&#176;f&#195;           > 60 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C366B061B0, 16 bytes long.
 Data: <8c&#176;f&#195;           > 38 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C366AFF6C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001C366B05E90, 16 bytes long.
 Data: < c&#176;f&#195;           > 10 63 B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C366B06310, 992 bytes long.
 Data: < ^&#176;f&#195;   &#192;&#246;&#175;f&#195;   > 90 5E B0 66 C3 01 00 00 C0 F6 AF 66 C3 01 00 00 
{98} normal block at 0x000001C366AFF660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001C366AFDA70, 16 bytes long.
 Data: <0K&#176;f&#195;           > 30 4B B0 66 C3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001C366B04B30, 40 bytes long.
 Data: <p&#218;&#175;f&#195;   `&#246;&#175;f&#195;   > 70 DA AF 66 C3 01 00 00 60 F6 AF 66 C3 01 00 00 
{75} normal block at 0x000001C366AFDD90, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C366AFDF20, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C366AFDCF0, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C366AFD660, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C366AFD520, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C366AFDC00, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C366AFDCA0, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C366AFDFC0, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C366AFD980, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C366AFDAC0, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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