Task 38583492

Name HIF2A_A24_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND4507_0
Workunit 31547613
Created 14 Dec 2025, 6:58:32 UTC
Sent 14 Dec 2025, 6:58:42 UTC
Report deadline 19 Dec 2025, 6:58:42 UTC
Received 14 Dec 2025, 10:22:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616170
Run time 3 hours 19 min 19 sec
CPU time 3 hours 7 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.62 MB
Peak swap size 9.55 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:02:38 (18184): wrapper (7.9.26016): starting
08:02:38 (18184): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11_equil.pdb
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11_mdlambda.pdb
QB_A24_A11_min.pdb
QB_A24_A11_npt.pdb
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
QB_A24_A11_therm.pdb
run.bat
run.sh
08:02:39 (18184): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:02:39 (18184): 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
11:21:00 (18184): C:/Windows/system32/cmd.exe exited; CPU time 11246.812500
11:21:00 (18184): 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: 209196105 bytes.
Dumping objects ->
{3835248} normal block at 0x000002205EE1CB80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x000002205EDF7720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000002205EDF76B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835215} normal block at 0x000002205EDF7480, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002205EDF7410, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835173} normal block at 0x0000022060C8ADB0, 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) : {3835160} normal block at 0x000002205EDEDFB0, 8 bytes long.
 Data: <  0_    > 00 00 30 5F 20 02 00 00 
{3833961} normal block at 0x000002205EDEE000, 8 bytes long.
 Data: <`&#185;&#225;^    > 60 B9 E1 5E 20 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002205EDE0810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002205EDE21B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002205EDF7EE0, 16 bytes long.
 Data: <  &#223;^            > 98 07 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002205EDF8660, 16 bytes long.
 Data: <p &#223;^            > 70 07 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002205EDF0BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002205EDF8070, 16 bytes long.
 Data: <H &#223;^            > 48 07 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002205EDF85C0, 16 bytes long.
 Data: <  &#223;^            > 20 07 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002205EDF83E0, 16 bytes long.
 Data: <&#248; &#223;^            > F8 06 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002205EDF81B0, 16 bytes long.
 Data: <&#208; &#223;^            > D0 06 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002205EDF7100, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002205EDF8200, 16 bytes long.
 Data: <&#216; &#222;^            > D8 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002205EDF0B20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002205EDF7E90, 16 bytes long.
 Data: <&#176; &#222;^            > B0 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002205EDF86B0, 16 bytes long.
 Data: <  &#222;^            > 88 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002205EDF7E40, 16 bytes long.
 Data: <` &#222;^            > 60 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002205EDF7D00, 16 bytes long.
 Data: <8 &#222;^            > 38 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002205EDF79E0, 16 bytes long.
 Data: <  &#222;^            > 10 06 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002205EDF8390, 16 bytes long.
 Data: <&#232; &#222;^            > E8 05 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002205EDF1420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002205EDF7CB0, 16 bytes long.
 Data: <&#192; &#222;^            > C0 05 DE 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002205EDE05C0, 320 bytes long.
 Data: <&#176;|&#223;^      &#223;^    > B0 7C DF 5E 20 02 00 00 20 14 DF 5E 20 02 00 00 
{276} normal block at 0x000002205EDF8750, 16 bytes long.
 Data: <&#176; &#223;^            > B0 06 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002205EDF7C10, 16 bytes long.
 Data: <  &#223;^            > 88 06 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002205EDF10C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002205EDF82A0, 16 bytes long.
 Data: <` &#223;^            > 60 06 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002205EDF11E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002205EDF8160, 16 bytes long.
 Data: <&#168; &#223;^            > A8 05 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002205EDF8700, 16 bytes long.
 Data: <  &#223;^            > 80 05 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002205EDF7DF0, 16 bytes long.
 Data: <X &#223;^            > 58 05 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002205EDF7BC0, 16 bytes long.
 Data: <0 &#223;^            > 30 05 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002205EDF7B20, 16 bytes long.
 Data: <  &#223;^            > 08 05 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002205EDF7990, 16 bytes long.
 Data: <&#224; &#223;^            > E0 04 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002205EDF7B70, 16 bytes long.
 Data: < p&#223;^            > 90 70 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002205EDF7090, 40 bytes long.
 Data: <p{&#223;^    &#176;&#173;&#200;`    > 70 7B DF 5E 20 02 00 00 B0 AD C8 60 20 02 00 00 
{262} normal block at 0x000002205EDF8480, 16 bytes long.
 Data: <&#192; &#223;^            > C0 04 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002205EDF7DA0, 16 bytes long.
 Data: <  &#223;^            > 98 04 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002205EDF1900, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002205EDF8110, 16 bytes long.
 Data: <p &#223;^            > 70 04 DF 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002205EDF0470, 992 bytes long.
 Data: <  &#223;^      &#223;^    > 10 81 DF 5E 20 02 00 00 00 19 DF 5E 20 02 00 00 
{94} normal block at 0x000002205EDF1A20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002205EDEDB50, 16 bytes long.
 Data: <&#224;&#237;&#221;^            > E0 ED DD 5E 20 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002205EDDEDE0, 40 bytes long.
 Data: <P&#219;&#222;^      &#223;^    > 50 DB DE 5E 20 02 00 00 20 1A DF 5E 20 02 00 00 
{71} normal block at 0x000002205EDED470, 16 bytes long.
 Data: < &#234;&#249;&#242;&#246;           > 80 EA F9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002205EDED9C0, 16 bytes long.
 Data: <@&#233;&#249;&#242;&#246;           > 40 E9 F9 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002205EDED420, 16 bytes long.
 Data: <&#248;W&#246;&#242;&#246;           > F8 57 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002205EDED830, 16 bytes long.
 Data: <&#216;W&#246;&#242;&#246;           > D8 57 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002205EDEDC90, 16 bytes long.
 Data: <P &#246;&#242;&#246;           > 50 04 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002205EDED740, 16 bytes long.
 Data: <0 &#246;&#242;&#246;           > 30 04 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002205EDED2E0, 16 bytes long.
 Data: <&#224; &#246;&#242;&#246;           > E0 02 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002205EDED6F0, 16 bytes long.
 Data: <  &#246;&#242;&#246;           > 10 04 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002205EDED4C0, 16 bytes long.
 Data: <p &#246;&#242;&#246;           > 70 04 F6 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002205EDED100, 16 bytes long.
 Data: < &#192;&#244;&#242;&#246;           > 18 C0 F4 F2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra