Task 38584432

Name HIF2A_A29_A02_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND0595_0
Workunit 31547994
Created 17 Dec 2025, 16:30:41 UTC
Sent 17 Dec 2025, 16:30:42 UTC
Report deadline 22 Dec 2025, 16:30:42 UTC
Received 17 Dec 2025, 23:27:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 352477
Run time 6 hours 14 min 11 sec
CPU time 5 hours 58 min 6 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,856.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.52 MB
Peak swap size 3.37 GB
Peak disk usage 3.86 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:14:47 (32252): wrapper (7.9.26016): starting
20:14:47 (32252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A02_0.pdb
QB_A29_A02_0.xml
QB_A29_A02_equil.pdb
QB_A29_A02.inpcrd
QB_A29_A02_input.yaml
QB_A29_A02_mdlambda.pdb
QB_A29_A02_min.pdb
QB_A29_A02_npt.pdb
QB_A29_A02.pdb
QB_A29_A02.prmtop
QB_A29_A02_sys.xml
QB_A29_A02_therm.pdb
run.bat
run.sh
20:15:01 (32252): Library/usr/bin/tar.exe exited; CPU time 0.046875
20:15:01 (32252): 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 'E:\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 'E:\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
02:26:28 (32252): C:/Windows/system32/cmd.exe exited; CPU time 21486.234375
02:26:28 (32252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 607220535 bytes.
Dumping objects ->
{3835483} normal block at 0x00000000023BDC10, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835472} normal block at 0x00000000023BD660, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x00000000023BE070, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835450} normal block at 0x00000000023BE0E0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835439} normal block at 0x00000000023BDD60, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835408} normal block at 0x00000000005C6360, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835397} normal block at 0x000000000062F2A0, 141 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) : {3835394} normal block at 0x00000000005C0730, 8 bytes long.
 Data: <  y     > 00 00 79 00 00 00 00 00 
{3834724} normal block at 0x000000000062E8E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834075} normal block at 0x00000000005C04B0, 8 bytes long.
 Data: < &#176;h     > 10 B0 68 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {369} normal block at 0x00000000005B0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{354} normal block at 0x00000000005C8420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{353} normal block at 0x00000000005CA230, 16 bytes long.
 Data: < O\             > 88 4F 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{352} normal block at 0x00000000005CA370, 16 bytes long.
 Data: <`O\             > 60 4F 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{351} normal block at 0x00000000005CAFC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{350} normal block at 0x00000000005CAB40, 16 bytes long.
 Data: <8O\             > 38 4F 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{349} normal block at 0x00000000005CA4B0, 16 bytes long.
 Data: < O\             > 10 4F 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{348} normal block at 0x00000000005CAAF0, 16 bytes long.
 Data: <&#232;N\             > E8 4E 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{347} normal block at 0x00000000005CA280, 16 bytes long.
 Data: <&#192;N\             > C0 4E 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{346} normal block at 0x00000000005C18E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{345} normal block at 0x00000000005CAD20, 16 bytes long.
 Data: <&#248;&#181;[             > F8 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{344} normal block at 0x00000000005CB860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{343} normal block at 0x00000000005CAE10, 16 bytes long.
 Data: <&#208;&#181;[             > D0 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{341} normal block at 0x00000000005CA5A0, 16 bytes long.
 Data: <&#168;&#181;[             > A8 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{340} normal block at 0x00000000005CA460, 16 bytes long.
 Data: <&#128;&#181;[             > 80 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{339} normal block at 0x00000000005CA960, 16 bytes long.
 Data: <X&#181;[             > 58 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{338} normal block at 0x00000000005CA140, 16 bytes long.
 Data: <0&#181;[             > 30 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{337} normal block at 0x00000000005CAA50, 16 bytes long.
 Data: < &#181;[             > 08 B5 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{336} normal block at 0x00000000005BE650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{335} normal block at 0x00000000005CA410, 16 bytes long.
 Data: <&#224;&#180;[             > E0 B4 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{334} normal block at 0x00000000005BB4E0, 320 bytes long.
 Data: < &#164;\     P&#230;[     > 10 A4 5C 00 00 00 00 00 50 E6 5B 00 00 00 00 00 
{333} normal block at 0x00000000005CAB90, 16 bytes long.
 Data: <&#160;N\             > A0 4E 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{332} normal block at 0x00000000005CA8C0, 16 bytes long.
 Data: <xN\             > 78 4E 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{331} normal block at 0x00000000005BE170, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{330} normal block at 0x00000000005CAA00, 16 bytes long.
 Data: <PN\             > 50 4E 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{329} normal block at 0x00000000005BE770, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{328} normal block at 0x00000000005CAD70, 16 bytes long.
 Data: < M\             > 98 4D 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{327} normal block at 0x00000000005CA550, 16 bytes long.
 Data: <pM\             > 70 4D 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{326} normal block at 0x00000000005C0320, 16 bytes long.
 Data: <HM\             > 48 4D 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{325} normal block at 0x00000000005C1220, 16 bytes long.
 Data: < M\             > 20 4D 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{324} normal block at 0x00000000005C1130, 16 bytes long.
 Data: <&#248;L\             > F8 4C 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{323} normal block at 0x00000000005C10E0, 16 bytes long.
 Data: <&#208;L\             > D0 4C 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{321} normal block at 0x00000000005C1090, 16 bytes long.
 Data: <&#128; \             > 80 1B 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{320} normal block at 0x00000000005C1B80, 40 bytes long.
 Data: <&#144; \     `c\     > 90 10 5C 00 00 00 00 00 60 63 5C 00 00 00 00 00 
{319} normal block at 0x00000000005C06E0, 16 bytes long.
 Data: <&#176;L\             > B0 4C 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{318} normal block at 0x00000000005C1040, 16 bytes long.
 Data: < L\             > 88 4C 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{317} normal block at 0x00000000005BE470, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{316} normal block at 0x00000000005C0DC0, 16 bytes long.
 Data: <`L\             > 60 4C 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{315} normal block at 0x00000000005C4C60, 992 bytes long.
 Data: <&#192; \     p&#228;[     > C0 0D 5C 00 00 00 00 00 70 E4 5B 00 00 00 00 00 
{151} normal block at 0x00000000005BEE90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{150} normal block at 0x00000000005C0CD0, 16 bytes long.
 Data: <&#128; \             > 80 14 5C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{149} normal block at 0x00000000005C1480, 40 bytes long.
 Data: <&#208; \     &#144;&#238;[     > D0 0C 5C 00 00 00 00 00 90 EE 5B 00 00 00 00 00 
{128} normal block at 0x00000000005C0370, 16 bytes long.
 Data: <&#128;&#234;&#241; &#247;           > 80 EA F1 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{127} normal block at 0x00000000005C0B90, 16 bytes long.
 Data: <@&#233;&#241; &#247;           > 40 E9 F1 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{126} normal block at 0x00000000005C11D0, 16 bytes long.
 Data: <&#248;W&#238; &#247;           > F8 57 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{125} normal block at 0x00000000005C0780, 16 bytes long.
 Data: <&#216;W&#238; &#247;           > D8 57 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{124} normal block at 0x00000000005C0D20, 16 bytes long.
 Data: <P &#238; &#247;           > 50 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{123} normal block at 0x00000000005C05A0, 16 bytes long.
 Data: <0 &#238; &#247;           > 30 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{122} normal block at 0x00000000005C0410, 16 bytes long.
 Data: <&#224; &#238; &#247;           > E0 02 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{121} normal block at 0x00000000005C0910, 16 bytes long.
 Data: <  &#238; &#247;           > 10 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{120} normal block at 0x00000000005C09B0, 16 bytes long.
 Data: <p &#238; &#247;           > 70 04 EE 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
{119} normal block at 0x00000000005C0690, 16 bytes long.
 Data: < &#192;&#236; &#247;           > 18 C0 EC 0A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra