Task 38581717

Name HIF2A_A21_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8590_0
Workunit 31546161
Created 12 Dec 2025, 13:41:30 UTC
Sent 12 Dec 2025, 13:41:41 UTC
Report deadline 17 Dec 2025, 13:41:41 UTC
Received 12 Dec 2025, 16:45:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609955
Run time 2 hours 56 min 21 sec
CPU time 2 hours 53 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,593.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 509.77 MB
Peak swap size 9.55 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:48:29 (13388): wrapper (7.9.26016): starting
22:48:29 (13388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A02_0.pdb
QB_A21_A02_0.xml
QB_A21_A02_equil.pdb
QB_A21_A02.inpcrd
QB_A21_A02_input.yaml
QB_A21_A02_mdlambda.pdb
QB_A21_A02_min.pdb
QB_A21_A02_npt.pdb
QB_A21_A02.pdb
QB_A21_A02.prmtop
QB_A21_A02_sys.xml
QB_A21_A02_therm.pdb
run.bat
run.sh
22:48:30 (13388): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:48:30 (13388): 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 'D:\BOINC\slots\19\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 'D:\BOINC\slots\19\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
01:43:08 (13388): C:/Windows/system32/cmd.exe exited; CPU time 10389.328125
01:43:08 (13388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 193350469 bytes.
Dumping objects ->
{3835582} normal block at 0x000002DAE0725950, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835571} normal block at 0x000002DAE2820E70, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835560} normal block at 0x000002DAE281FA30, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835549} normal block at 0x000002DAE28203F0, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835538} normal block at 0x000002DAE2820F90, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835507} normal block at 0x000002DAE0725870, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835496} normal block at 0x000002DAE078AC30, 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) : {3835493} normal block at 0x000002DAE071E1E0, 8 bytes long.
 Data: <  n &#218;   > 00 00 6E E0 DA 02 00 00 
{3834771} normal block at 0x000002DAE078A0D0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000002DAE071E690, 8 bytes long.
 Data: <P n &#218;   > 50 EB 6E E2 DA 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002DAE0711910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002DAE0712200, 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 0x000002DAE0726860, 16 bytes long.
 Data: <xsr &#218;           > 78 73 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002DAE0726450, 16 bytes long.
 Data: <Psr &#218;           > 50 73 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DAE07202F0, 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 0x000002DAE0726E00, 16 bytes long.
 Data: <(sr &#218;           > 28 73 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DAE0726E50, 16 bytes long.
 Data: < sr &#218;           > 00 73 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DAE0726400, 16 bytes long.
 Data: <&#216;rr &#218;           > D8 72 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DAE07268B0, 16 bytes long.
 Data: <&#176;rr &#218;           > B0 72 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DAE0725560, 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 0x000002DAE0726DB0, 16 bytes long.
 Data: <h q &#218;           > 68 1E 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DAE0720590, 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 0x000002DAE07262C0, 16 bytes long.
 Data: <@ q &#218;           > 40 1E 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DAE0726680, 16 bytes long.
 Data: <  q &#218;           > 18 1E 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002DAE0726270, 16 bytes long.
 Data: <  q &#218;           > F0 1D 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DAE0726D10, 16 bytes long.
 Data: <&#200; q &#218;           > C8 1D 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DAE07264A0, 16 bytes long.
 Data: <  q &#218;           > A0 1D 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DAE0726D60, 16 bytes long.
 Data: <x q &#218;           > 78 1D 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DAE0720410, 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 0x000002DAE07269F0, 16 bytes long.
 Data: <P q &#218;           > 50 1D 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DAE0711D50, 320 bytes long.
 Data: < ir &#218;     r &#218;   > F0 69 72 E0 DA 02 00 00 10 04 72 E0 DA 02 00 00 
{280} normal block at 0x000002DAE0726220, 16 bytes long.
 Data: < rr &#218;           > 90 72 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DAE0726EA0, 16 bytes long.
 Data: <hrr &#218;           > 68 72 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DAE0720950, 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 0x000002DAE0726090, 16 bytes long.
 Data: <@rr &#218;           > 40 72 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DAE0720890, 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 0x000002DAE0726770, 16 bytes long.
 Data: < qr &#218;           > 88 71 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DAE0726130, 16 bytes long.
 Data: <`qr &#218;           > 60 71 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DAE0726B30, 16 bytes long.
 Data: <8qr &#218;           > 38 71 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DAE07264F0, 16 bytes long.
 Data: < qr &#218;           > 10 71 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DAE0726630, 16 bytes long.
 Data: < pr &#218;           > E8 70 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DAE07263B0, 16 bytes long.
 Data: <&#192;pr &#218;           > C0 70 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DAE0726180, 16 bytes long.
 Data: < Tr &#218;           > F0 54 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DAE07254F0, 40 bytes long.
 Data: < ar &#218;   pXr &#218;   > 80 61 72 E0 DA 02 00 00 70 58 72 E0 DA 02 00 00 
{266} normal block at 0x000002DAE0726F90, 16 bytes long.
 Data: < pr &#218;           > A0 70 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DAE0726A90, 16 bytes long.
 Data: <xpr &#218;           > 78 70 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DAE071FB70, 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 0x000002DAE0726590, 16 bytes long.
 Data: <Ppr &#218;           > 50 70 72 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DAE0727050, 992 bytes long.
 Data: < er &#218;   p q &#218;   > 90 65 72 E0 DA 02 00 00 70 FB 71 E0 DA 02 00 00 
{98} normal block at 0x000002DAE071FED0, 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 0x000002DAE071DA60, 16 bytes long.
 Data: <  q &#218;           > E0 1C 71 E0 DA 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002DAE0711CE0, 40 bytes long.
 Data: <`&#218;q &#218;   &#208; q &#218;   > 60 DA 71 E0 DA 02 00 00 D0 FE 71 E0 DA 02 00 00 
{73} normal block at 0x000002DAE071DD80, 16 bytes long.
 Data: <  Sg            > 80 EA 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002DAE071DC40, 16 bytes long.
 Data: <@ Sg            > 40 E9 53 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002DAE071D9C0, 16 bytes long.
 Data: < WPg            > F8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DAE071E5F0, 16 bytes long.
 Data: <&#216;WPg            > D8 57 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DAE071DE70, 16 bytes long.
 Data: <P Pg            > 50 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DAE071E410, 16 bytes long.
 Data: <0 Pg            > 30 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DAE071E0A0, 16 bytes long.
 Data: <  Pg            > E0 02 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DAE071E190, 16 bytes long.
 Data: <  Pg            > 10 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DAE071D920, 16 bytes long.
 Data: <p Pg            > 70 04 50 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DAE071E7D0, 16 bytes long.
 Data: < &#192;Ng            > 18 C0 4E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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