Task 38583618

Name HIF2A_A32_A06_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND7722_0
Workunit 31547707
Created 14 Dec 2025, 10:31:27 UTC
Sent 14 Dec 2025, 10:31:36 UTC
Report deadline 19 Dec 2025, 10:31:36 UTC
Received 14 Dec 2025, 15:15:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 2 hours 9 min 25 sec
CPU time 2 hours 9 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.41 MB
Peak swap size 12.58 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:46:19 (10084): wrapper (7.9.26016): starting
06:46:19 (10084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A06_0.pdb
QB_A32_A06_0.xml
QB_A32_A06_equil.pdb
QB_A32_A06.inpcrd
QB_A32_A06_input.yaml
QB_A32_A06_mdlambda.pdb
QB_A32_A06_min.pdb
QB_A32_A06_npt.pdb
QB_A32_A06.pdb
QB_A32_A06.prmtop
QB_A32_A06_sys.xml
QB_A32_A06_therm.pdb
run.bat
run.sh
06:46:20 (10084): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:46:20 (10084): 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
08:52:18 (10084): C:/Windows/system32/cmd.exe exited; CPU time 7765.468750
08:52:18 (10084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 101314493 bytes.
Dumping objects ->
{3835566} normal block at 0x0000023A3D482C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000023A3D482CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000023A3D482BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000023A3D482B60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000023A3D4830A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000023A3F1E4DE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000023A3F2437C0, 235 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) : {3835477} normal block at 0x0000023A3D47CD30, 8 bytes long.
 Data: <  >=:   > 00 00 3E 3D 3A 02 00 00 
{3834701} normal block at 0x0000023A3F2438F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000023A3D47CFB0, 8 bytes long.
 Data: <@3$?:   > 40 33 24 3F 3A 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023A3D470A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023A3D471910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023A3D484530, 16 bytes long.
 Data: <&#200;LH=:           > C8 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023A3D483E50, 16 bytes long.
 Data: <&#160;LH=:           > A0 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023A3D480E50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023A3D484080, 16 bytes long.
 Data: <xLH=:           > 78 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023A3D4844E0, 16 bytes long.
 Data: <PLH=:           > 50 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023A3D483C70, 16 bytes long.
 Data: <(LH=:           > 28 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023A3D483A90, 16 bytes long.
 Data: < LH=:           > 00 4C 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023A3D46D8D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023A3D484170, 16 bytes long.
 Data: <&#248;&#238;F=:           > F8 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023A3D480DF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023A3D484030, 16 bytes long.
 Data: <&#208;&#238;F=:           > D0 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023A3D4839A0, 16 bytes long.
 Data: <&#168;&#238;F=:           > A8 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023A3D4837C0, 16 bytes long.
 Data: < &#238;F=:           > 80 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023A3D4840D0, 16 bytes long.
 Data: <X&#238;F=:           > 58 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023A3D483C20, 16 bytes long.
 Data: <0&#238;F=:           > 30 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023A3D4835E0, 16 bytes long.
 Data: < &#238;F=:           > 08 EE 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023A3D480CD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023A3D483D60, 16 bytes long.
 Data: <&#224;&#237;F=:           > E0 ED 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023A3D46EDE0, 320 bytes long.
 Data: <`=H=:   &#208; H=:   > 60 3D 48 3D 3A 02 00 00 D0 0C 48 3D 3A 02 00 00 
{272} normal block at 0x0000023A3D483630, 16 bytes long.
 Data: <&#224;KH=:           > E0 4B 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023A3D483D10, 16 bytes long.
 Data: <&#184;KH=:           > B8 4B 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023A3D480D30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023A3D483BD0, 16 bytes long.
 Data: < KH=:           > 90 4B 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023A3D4802B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023A3D483860, 16 bytes long.
 Data: <&#216;JH=:           > D8 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023A3D483680, 16 bytes long.
 Data: <&#176;JH=:           > B0 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023A3D4843F0, 16 bytes long.
 Data: < JH=:           > 88 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023A3D483E00, 16 bytes long.
 Data: <`JH=:           > 60 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023A3D4839F0, 16 bytes long.
 Data: <8JH=:           > 38 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023A3D483B80, 16 bytes long.
 Data: < JH=:           > 10 4A 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023A3D483F40, 16 bytes long.
 Data: <&#160;&#194;F=:           > A0 C2 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023A3D46C2A0, 40 bytes long.
 Data: <@?H=:   &#224;M ?:   > 40 3F 48 3D 3A 02 00 00 E0 4D 1E 3F 3A 02 00 00 
{258} normal block at 0x0000023A3D4841C0, 16 bytes long.
 Data: <&#240;IH=:           > F0 49 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023A3D4843A0, 16 bytes long.
 Data: <&#200;IH=:           > C8 49 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023A3D480250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023A3D483B30, 16 bytes long.
 Data: <&#160;IH=:           > A0 49 48 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023A3D4849A0, 992 bytes long.
 Data: <0;H=:   P H=:   > 30 3B 48 3D 3A 02 00 00 50 02 48 3D 3A 02 00 00 
{90} normal block at 0x0000023A3D480C70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023A3D47D870, 16 bytes long.
 Data: < &#251;F=:           > 10 FB 46 3D 3A 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023A3D46FB10, 40 bytes long.
 Data: <p&#216;G=:   p H=:   > 70 D8 47 3D 3A 02 00 00 70 0C 48 3D 3A 02 00 00 
{67} normal block at 0x0000023A3D47D190, 16 bytes long.
 Data: < &#234;&#188; &#247;           > 80 EA BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023A3D47D140, 16 bytes long.
 Data: <@&#233;&#188; &#247;           > 40 E9 BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023A3D47CF60, 16 bytes long.
 Data: <&#248;W&#185; &#247;           > F8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023A3D47D730, 16 bytes long.
 Data: <&#216;W&#185; &#247;           > D8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023A3D47CDD0, 16 bytes long.
 Data: <P &#185; &#247;           > 50 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023A3D47D820, 16 bytes long.
 Data: <0 &#185; &#247;           > 30 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023A3D47D0F0, 16 bytes long.
 Data: <&#224; &#185; &#247;           > E0 02 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023A3D47D910, 16 bytes long.
 Data: <  &#185; &#247;           > 10 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023A3D47CBA0, 16 bytes long.
 Data: <p &#185; &#247;           > 70 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023A3D47D6E0, 16 bytes long.
 Data: < &#192;&#183; &#247;           > 18 C0 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra