Task 38585067

Name HIF2A_A34_A01_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8136_2
Workunit 31546961
Created 18 Dec 2025, 17:50:41 UTC
Sent 18 Dec 2025, 17:50:45 UTC
Report deadline 23 Dec 2025, 17:50:45 UTC
Received 18 Dec 2025, 21:16:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 2 hours 56 min 35 sec
CPU time 2 hours 53 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 459.61 MB
Peak swap size 8.02 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:19:56 (47936): wrapper (7.9.26016): starting
19:19:56 (47936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
19:19:57 (47936): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:19:57 (47936): 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\3\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\3\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
22:15:42 (47936): C:/Windows/system32/cmd.exe exited; CPU time 10427.265625
22:15:42 (47936): 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: 310115859 bytes.
Dumping objects ->
{3835342} normal block at 0x000001DD7F8831B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000001DD7F883840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x000001DD7F883A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x000001DD7F883B50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001DD7ED24B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x000001DD7F7F42A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001DD7F80BF40, 100 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) : {3835253} normal block at 0x000001DD7ED1D8D0, 8 bytes long.
 Data: <  # &#221;   > 00 00 23 7F DD 01 00 00 
{3834590} normal block at 0x000001DD7F80CC60, 100 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 0x000001DD7ED1D9C0, 8 bytes long.
 Data: < &#175;&#212;~&#221;   > 90 AF D4 7E DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DD7ED10C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD7ED11F30, 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 0x000001DD7ED26270, 16 bytes long.
 Data: <Xf&#210;~&#221;           > 58 66 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD7ED26090, 16 bytes long.
 Data: <0f&#210;~&#221;           > 30 66 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD7ED21320, 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 0x000001DD7ED25F50, 16 bytes long.
 Data: < f&#210;~&#221;           > 08 66 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD7ED25370, 16 bytes long.
 Data: <&#224;e&#210;~&#221;           > E0 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD7ED25D70, 16 bytes long.
 Data: <&#184;e&#210;~&#221;           > B8 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD7ED25DC0, 16 bytes long.
 Data: < e&#210;~&#221;           > 90 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD7ED24D10, 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 0x000001DD7ED259B0, 16 bytes long.
 Data: <  &#209;~&#221;           > 08 06 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD7ED215C0, 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 0x000001DD7ED25960, 16 bytes long.
 Data: <&#224; &#209;~&#221;           > E0 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD7ED26220, 16 bytes long.
 Data: <&#184; &#209;~&#221;           > B8 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD7ED26040, 16 bytes long.
 Data: <  &#209;~&#221;           > 90 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD7ED261D0, 16 bytes long.
 Data: <h &#209;~&#221;           > 68 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD7ED255F0, 16 bytes long.
 Data: <@ &#209;~&#221;           > 40 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD7ED25FF0, 16 bytes long.
 Data: <  &#209;~&#221;           > 18 05 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD7ED20DE0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000001DD7ED25500, 16 bytes long.
 Data: <&#240; &#209;~&#221;           > F0 04 D1 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD7ED104F0, 320 bytes long.
 Data: < U&#210;~&#221;   &#224; &#210;~&#221;   > 00 55 D2 7E DD 01 00 00 E0 0D D2 7E DD 01 00 00 
{272} normal block at 0x000001DD7ED25C80, 16 bytes long.
 Data: <pe&#210;~&#221;           > 70 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD7ED25B90, 16 bytes long.
 Data: <He&#210;~&#221;           > 48 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD7ED214A0, 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 0x000001DD7ED25BE0, 16 bytes long.
 Data: < e&#210;~&#221;           > 20 65 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD7ED212C0, 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 0x000001DD7ED25B40, 16 bytes long.
 Data: <hd&#210;~&#221;           > 68 64 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD7ED25910, 16 bytes long.
 Data: <@d&#210;~&#221;           > 40 64 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD7ED25AF0, 16 bytes long.
 Data: < d&#210;~&#221;           > 18 64 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD7ED26130, 16 bytes long.
 Data: <&#240;c&#210;~&#221;           > F0 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD7ED25FA0, 16 bytes long.
 Data: <&#200;c&#210;~&#221;           > C8 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD7ED256E0, 16 bytes long.
 Data: <&#160;c&#210;~&#221;           > A0 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD7ED25C30, 16 bytes long.
 Data: <&#192;K&#210;~&#221;           > C0 4B D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD7ED24BC0, 40 bytes long.
 Data: <0\&#210;~&#221;   &#160;B  &#221;   > 30 5C D2 7E DD 01 00 00 A0 42 7F 7F DD 01 00 00 
{258} normal block at 0x000001DD7ED254B0, 16 bytes long.
 Data: < c&#210;~&#221;           > 80 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DD7ED25D20, 16 bytes long.
 Data: <Xc&#210;~&#221;           > 58 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DD7ED21620, 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 0x000001DD7ED25A50, 16 bytes long.
 Data: <0c&#210;~&#221;           > 30 63 D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DD7ED26330, 992 bytes long.
 Data: <PZ&#210;~&#221;     &#210;~&#221;   > 50 5A D2 7E DD 01 00 00 20 16 D2 7E DD 01 00 00 
{90} normal block at 0x000001DD7ED21080, 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 0x000001DD7ED1DD80, 16 bytes long.
 Data: <&#160;L&#210;~&#221;           > A0 4C D2 7E DD 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DD7ED24CA0, 40 bytes long.
 Data: < &#221;&#209;~&#221;     &#210;~&#221;   > 80 DD D1 7E DD 01 00 00 80 10 D2 7E DD 01 00 00 
{67} normal block at 0x000001DD7ED1D790, 16 bytes long.
 Data: < &#234;&#178;(&#247;           > 80 EA B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD7ED1D0B0, 16 bytes long.
 Data: <@&#233;&#178;(&#247;           > 40 E9 B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD7ED1D010, 16 bytes long.
 Data: <&#248;W&#175;(&#247;           > F8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD7ED1D830, 16 bytes long.
 Data: <&#216;W&#175;(&#247;           > D8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD7ED1DBF0, 16 bytes long.
 Data: <P &#175;(&#247;           > 50 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD7ED1DC90, 16 bytes long.
 Data: <0 &#175;(&#247;           > 30 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD7ED1D5B0, 16 bytes long.
 Data: <&#224; &#175;(&#247;           > E0 02 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DD7ED1DB00, 16 bytes long.
 Data: <  &#175;(&#247;           > 10 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DD7ED1DA10, 16 bytes long.
 Data: <p &#175;(&#247;           > 70 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DD7ED1D4C0, 16 bytes long.
 Data: < &#192;&#173;(&#247;           > 18 C0 AD 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra