Task 38581687

Name HIF2A_A01_A39_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND4479_0
Workunit 31546140
Created 12 Dec 2025, 13:04:13 UTC
Sent 12 Dec 2025, 13:04:24 UTC
Report deadline 17 Dec 2025, 13:04:24 UTC
Received 12 Dec 2025, 16:12:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641566
Run time 3 hours 5 min 37 sec
CPU time 2 hours 52 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 461.86 MB
Peak swap size 8.03 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:08:11 (7308): wrapper (7.9.26016): starting
07:08:11 (7308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A39_0.pdb
QB_A01_A39_0.xml
QB_A01_A39_equil.pdb
QB_A01_A39.inpcrd
QB_A01_A39_input.yaml
QB_A01_A39_mdlambda.pdb
QB_A01_A39_min.pdb
QB_A01_A39_npt.pdb
QB_A01_A39.pdb
QB_A01_A39.prmtop
QB_A01_A39_sys.xml
QB_A01_A39_therm.pdb
run.bat
run.sh
07:08:12 (7308): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:08:12 (7308): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:12:15 (7308): C:/Windows/system32/cmd.exe exited; CPU time 10351.062500
10:12:15 (7308): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 275356655 bytes.
Dumping objects ->
{3835286} normal block at 0x000002A84459DA90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000002A84459DCC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835264} normal block at 0x000002A84459E190, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835253} normal block at 0x000002A84459E510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x000002A842794850, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835211} normal block at 0x000002A8445E47B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835198} normal block at 0x000002A84278DBB0, 8 bytes long.
 Data: <  &#214;B&#168;   > 00 00 D6 42 A8 02 00 00 
{3833965} normal block at 0x000002A84278DFC0, 8 bytes long.
 Data: <&#240;&#218;wB&#168;   > F0 DA 77 42 A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002A842781170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A842781D10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002A842796680, 16 bytes long.
 Data: <&#248;pyB&#168;           > F8 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A8427967C0, 16 bytes long.
 Data: <&#208;pyB&#168;           > D0 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A84278FDC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002A842796810, 16 bytes long.
 Data: <&#168;pyB&#168;           > A8 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A842796090, 16 bytes long.
 Data: < pyB&#168;           > 80 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A842796220, 16 bytes long.
 Data: <XpyB&#168;           > 58 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A842796400, 16 bytes long.
 Data: <0pyB&#168;           > 30 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A842794770, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002A842795E60, 16 bytes long.
 Data: <8 xB&#168;           > 38 0B 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A84278FBE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002A842796C70, 16 bytes long.
 Data: <  xB&#168;           > 10 0B 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A842796A40, 16 bytes long.
 Data: <&#232; xB&#168;           > E8 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A8427962C0, 16 bytes long.
 Data: <&#192; xB&#168;           > C0 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A842796720, 16 bytes long.
 Data: <  xB&#168;           > 98 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A842796040, 16 bytes long.
 Data: <p xB&#168;           > 70 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A8427965E0, 16 bytes long.
 Data: <H xB&#168;           > 48 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A84278FD60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002A842795FA0, 16 bytes long.
 Data: <  xB&#168;           > 20 0A 78 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A842780A20, 320 bytes long.
 Data: <&#160;_yB&#168;   `&#253;xB&#168;   > A0 5F 79 42 A8 02 00 00 60 FD 78 42 A8 02 00 00 
{278} normal block at 0x000002A8427961D0, 16 bytes long.
 Data: < pyB&#168;           > 10 70 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A842795EB0, 16 bytes long.
 Data: <&#232;oyB&#168;           > E8 6F 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A84278F9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002A842795F50, 16 bytes long.
 Data: <&#192;oyB&#168;           > C0 6F 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A842790300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002A8427964A0, 16 bytes long.
 Data: < oyB&#168;           > 08 6F 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A8427964F0, 16 bytes long.
 Data: <&#224;nyB&#168;           > E0 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A842796C20, 16 bytes long.
 Data: <&#184;nyB&#168;           > B8 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A842796270, 16 bytes long.
 Data: < nyB&#168;           > 90 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A842796D10, 16 bytes long.
 Data: <hnyB&#168;           > 68 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A842796CC0, 16 bytes long.
 Data: <@nyB&#168;           > 40 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A842796AE0, 16 bytes long.
 Data: < CyB&#168;           > 80 43 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A842794380, 40 bytes long.
 Data: <&#224;jyB&#168;   &#176;G^D&#168;   > E0 6A 79 42 A8 02 00 00 B0 47 5E 44 A8 02 00 00 
{264} normal block at 0x000002A842795E10, 16 bytes long.
 Data: < nyB&#168;           > 20 6E 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A842795FF0, 16 bytes long.
 Data: <&#248;myB&#168;           > F8 6D 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A84278FB20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002A842796BD0, 16 bytes long.
 Data: <&#208;myB&#168;           > D0 6D 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A842796DD0, 992 bytes long.
 Data: <&#208;kyB&#168;    &#251;xB&#168;   > D0 6B 79 42 A8 02 00 00 20 FB 78 42 A8 02 00 00 
{96} normal block at 0x000002A84278FC40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002A84278DB10, 16 bytes long.
 Data: < GyB&#168;           > 00 47 79 42 A8 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002A842794700, 40 bytes long.
 Data: < &#219;xB&#168;   @&#252;xB&#168;   > 10 DB 78 42 A8 02 00 00 40 FC 78 42 A8 02 00 00 
{73} normal block at 0x000002A84278DF20, 16 bytes long.
 Data: < &#234;9 &#247;           > 80 EA 39 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A84278DC50, 16 bytes long.
 Data: <@&#233;9 &#247;           > 40 E9 39 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A84278D9D0, 16 bytes long.
 Data: <&#248;W6 &#247;           > F8 57 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A84278E2E0, 16 bytes long.
 Data: <&#216;W6 &#247;           > D8 57 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A84278D930, 16 bytes long.
 Data: <P 6 &#247;           > 50 04 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A84278D8E0, 16 bytes long.
 Data: <0 6 &#247;           > 30 04 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A84278D890, 16 bytes long.
 Data: <&#224; 6 &#247;           > E0 02 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A84278E4C0, 16 bytes long.
 Data: <  6 &#247;           > 10 04 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A84278E060, 16 bytes long.
 Data: <p 6 &#247;           > 70 04 36 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A84278D7F0, 16 bytes long.
 Data: < &#192;4 &#247;           > 18 C0 34 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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