Task 38614762

Name HIF2A_2_A32_A13_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND8932_0
Workunit 31567121
Created 17 Apr 2026, 13:43:53 UTC
Sent 17 Apr 2026, 13:48:25 UTC
Report deadline 22 Apr 2026, 13:48:25 UTC
Received 17 Apr 2026, 18:24:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 37 min 26 sec
CPU time 1 hours 37 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 523.85 MB
Peak swap size 8.16 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:48:36 (39596): wrapper (7.9.26016): starting
01:48:36 (39596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A13_0.pdb
QB_A32_A13_0.xml
QB_A32_A13.inpcrd
QB_A32_A13_input.yaml
QB_A32_A13.pdb
QB_A32_A13.prmtop
QB_A32_A13_sys.xml
run.bat
run.sh
01:48:37 (39596): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:48:37 (39596): 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
03:23:39 (39596): C:/Windows/system32/cmd.exe exited; CPU time 5846.890625
03:23:39 (39596): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 120734241 bytes.
Dumping objects ->
{3835599} normal block at 0x000002291EAE97F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x000002291C917180, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x000002291C917030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x000002291C9175E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000002291C917110, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000002291EA9A230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002291EAB05E0, 102 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) : {3835510} normal block at 0x000002291C90FB50, 8 bytes long.
 Data: <    )   > 00 00 E2 1C 29 02 00 00 
{3834778} normal block at 0x000002291EAB01C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x000002291C90F380, 8 bytes long.
 Data: <&#192;   )   > C0 E9 9E 1C 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002291C901A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002291C9037B0, 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 0x000002291C9184B0, 16 bytes long.
 Data: <    )           > 88 8B 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002291C918410, 16 bytes long.
 Data: <`   )           > 60 8B 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002291C911A90, 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 0x000002291C917AB0, 16 bytes long.
 Data: <8   )           > 38 8B 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002291C918000, 16 bytes long.
 Data: <    )           > 10 8B 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002291C9177E0, 16 bytes long.
 Data: <    )           > E8 8A 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002291C917790, 16 bytes long.
 Data: <&#192;   )           > C0 8A 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002291C9171F0, 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 0x000002291C917E70, 16 bytes long.
 Data: <xm  )           > 78 6D 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002291C9124B0, 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 0x000002291C917DD0, 16 bytes long.
 Data: <Pm  )           > 50 6D 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002291C918370, 16 bytes long.
 Data: <(m  )           > 28 6D 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002291C917740, 16 bytes long.
 Data: < m  )           > 00 6D 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002291C9183C0, 16 bytes long.
 Data: <&#216;l  )           > D8 6C 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002291C917EC0, 16 bytes long.
 Data: <&#176;l  )           > B0 6C 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002291C917D30, 16 bytes long.
 Data: < l  )           > 88 6C 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002291C911670, 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 0x000002291C918500, 16 bytes long.
 Data: <`l  )           > 60 6C 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002291C916C60, 320 bytes long.
 Data: <    )   p   )   > 00 85 91 1C 29 02 00 00 70 16 91 1C 29 02 00 00 
{278} normal block at 0x000002291C917D80, 16 bytes long.
 Data: <    )           > A0 8A 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002291C917CE0, 16 bytes long.
 Data: <x   )           > 78 8A 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002291C911730, 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 0x000002291C917BF0, 16 bytes long.
 Data: <P   )           > 50 8A 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002291C911F10, 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 0x000002291C918230, 16 bytes long.
 Data: <    )           > 98 89 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002291C9185A0, 16 bytes long.
 Data: <p   )           > 70 89 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002291C9176F0, 16 bytes long.
 Data: <H   )           > 48 89 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002291C917920, 16 bytes long.
 Data: <    )           > 20 89 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002291C917B00, 16 bytes long.
 Data: <    )           > F8 88 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002291C918190, 16 bytes long.
 Data: <&#208;   )           > D0 88 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002291C917BA0, 16 bytes long.
 Data: <&#208;r  )           > D0 72 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002291C9172D0, 40 bytes long.
 Data: < {  )   0&#162;&#169; )   > A0 7B 91 1C 29 02 00 00 30 A2 A9 1E 29 02 00 00 
{264} normal block at 0x000002291C9179C0, 16 bytes long.
 Data: <&#176;   )           > B0 88 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002291C918640, 16 bytes long.
 Data: <    )           > 88 88 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002291C911B50, 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 0x000002291C9181E0, 16 bytes long.
 Data: <`   )           > 60 88 91 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002291C918860, 992 bytes long.
 Data: <    )   P   )   > E0 81 91 1C 29 02 00 00 50 1B 91 1C 29 02 00 00 
{96} normal block at 0x000002291C911CD0, 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 0x000002291C90FE20, 16 bytes long.
 Data: <    )           > A0 17 90 1C 29 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002291C9017A0, 40 bytes long.
 Data: <    )   &#208;   )   > 20 FE 90 1C 29 02 00 00 D0 1C 91 1C 29 02 00 00 
{71} normal block at 0x000002291C90FA60, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002291C90F600, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002291C90F1F0, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002291C90F830, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002291C90F1A0, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002291C90EF70, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002291C90FAB0, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002291C90F7E0, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002291C90F150, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002291C90F880, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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