Task 38623864

Name HIF2A_2_A39_A17_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND1674_1
Workunit 31573886
Created 22 Apr 2026, 2:07:48 UTC
Sent 22 Apr 2026, 2:07:52 UTC
Report deadline 27 Apr 2026, 2:07:52 UTC
Received 23 Apr 2026, 20:27:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619763
Run time 1 days 18 hours 14 min 1 sec
CPU time 1 days 10 hours 6 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,150.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 549.78 MB
Peak swap size 3.39 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:11:27 (15464): wrapper (7.9.26016): starting
10:11:27 (15464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A17_0.pdb
QB_A39_A17_0.xml
QB_A39_A17.inpcrd
QB_A39_A17_input.yaml
QB_A39_A17.pdb
QB_A39_A17.prmtop
QB_A39_A17_sys.xml
run.bat
run.sh
10:11:30 (15464): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:11:30 (15464): 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
04:23:10 (15464): C:/Windows/system32/cmd.exe exited; CPU time 122765.859375
04:23:10 (15464): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 1957769846 bytes.
Dumping objects ->
{3835460} normal block at 0x000002954F739DA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x000002954F73A4A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000002954F714B80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835427} normal block at 0x000002954F714B10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x000002954F714AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835385} normal block at 0x00000295512B8680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835374} normal block at 0x00000295512CBD00, 85 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) : {3835371} normal block at 0x000002954F70D6F0, 8 bytes long.
 Data: <  mO&#149;   > 00 00 6D 4F 95 02 00 00 
{3834653} normal block at 0x00000295512CC700, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000002954F70DAB0, 8 bytes long.
 Data: <&#192;&#213;oO&#149;   > C0 D5 6F 4F 95 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002954F700870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002954F7025E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002954F716030, 16 bytes long.
 Data: <&#216;gqO&#149;           > D8 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002954F7159F0, 16 bytes long.
 Data: <&#176;gqO&#149;           > B0 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002954F710900, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002954F715EF0, 16 bytes long.
 Data: < gqO&#149;           > 88 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002954F715D10, 16 bytes long.
 Data: <`gqO&#149;           > 60 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002954F716120, 16 bytes long.
 Data: <8gqO&#149;           > 38 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002954F716260, 16 bytes long.
 Data: < gqO&#149;           > 10 67 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002954F714F70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002954F715900, 16 bytes long.
 Data: < (pO&#149;           > 18 28 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002954F710CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002954F715860, 16 bytes long.
 Data: <&#240;'pO&#149;           > F0 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002954F7163F0, 16 bytes long.
 Data: <&#200;'pO&#149;           > C8 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002954F715C20, 16 bytes long.
 Data: <&#160;'pO&#149;           > A0 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002954F715EA0, 16 bytes long.
 Data: <x'pO&#149;           > 78 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002954F715CC0, 16 bytes long.
 Data: <P'pO&#149;           > 50 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002954F716210, 16 bytes long.
 Data: <('pO&#149;           > 28 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002954F710720, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002954F715810, 16 bytes long.
 Data: < 'pO&#149;           > 00 27 70 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002954F702700, 320 bytes long.
 Data: < XqO&#149;     qO&#149;   > 10 58 71 4F 95 02 00 00 20 07 71 4F 95 02 00 00 
{275} normal block at 0x000002954F716350, 16 bytes long.
 Data: <&#240;fqO&#149;           > F0 66 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002954F715950, 16 bytes long.
 Data: <&#200;fqO&#149;           > C8 66 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002954F711200, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002954F7157C0, 16 bytes long.
 Data: <&#160;fqO&#149;           > A0 66 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002954F710C60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002954F715540, 16 bytes long.
 Data: <&#232;eqO&#149;           > E8 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002954F7162B0, 16 bytes long.
 Data: <&#192;eqO&#149;           > C0 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002954F7161C0, 16 bytes long.
 Data: < eqO&#149;           > 98 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002954F715A90, 16 bytes long.
 Data: <peqO&#149;           > 70 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002954F715770, 16 bytes long.
 Data: <HeqO&#149;           > 48 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002954F715720, 16 bytes long.
 Data: < eqO&#149;           > 20 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002954F715FE0, 16 bytes long.
 Data: < NqO&#149;           > 90 4E 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002954F714E90, 40 bytes long.
 Data: <&#224;_qO&#149;    &#134;+Q&#149;   > E0 5F 71 4F 95 02 00 00 80 86 2B 51 95 02 00 00 
{261} normal block at 0x000002954F7154F0, 16 bytes long.
 Data: < eqO&#149;           > 00 65 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002954F7163A0, 16 bytes long.
 Data: <&#216;dqO&#149;           > D8 64 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002954F7108A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002954F715BD0, 16 bytes long.
 Data: <&#176;dqO&#149;           > B0 64 71 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002954F7164B0, 992 bytes long.
 Data: <&#208;[qO&#149;   &#160; qO&#149;   > D0 5B 71 4F 95 02 00 00 A0 08 71 4F 95 02 00 00 
{93} normal block at 0x000002954F7106C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002954F70D290, 16 bytes long.
 Data: < &#209;oO&#149;           > 20 D1 6F 4F 95 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002954F6FD120, 40 bytes long.
 Data: < &#210;pO&#149;   &#192; qO&#149;   > 90 D2 70 4F 95 02 00 00 C0 06 71 4F 95 02 00 00 
{70} normal block at 0x000002954F70CED0, 16 bytes long.
 Data: < &#234;F &#247;           > 80 EA 46 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002954F70D920, 16 bytes long.
 Data: <@&#233;F &#247;           > 40 E9 46 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002954F70D420, 16 bytes long.
 Data: <&#248;WC &#247;           > F8 57 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002954F70D240, 16 bytes long.
 Data: <&#216;WC &#247;           > D8 57 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002954F70D970, 16 bytes long.
 Data: <P C &#247;           > 50 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002954F70D0B0, 16 bytes long.
 Data: <0 C &#247;           > 30 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002954F70DD30, 16 bytes long.
 Data: <&#224; C &#247;           > E0 02 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002954F70D3D0, 16 bytes long.
 Data: <  C &#247;           > 10 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002954F70CE80, 16 bytes long.
 Data: <p C &#247;           > 70 04 43 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002954F70DA60, 16 bytes long.
 Data: < &#192;A &#247;           > 18 C0 41 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra