Task 38619842

Name HIF2A_2_A37_A07_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-2-6-RND6686_0
Workunit 31571145
Created 19 Apr 2026, 2:16:40 UTC
Sent 19 Apr 2026, 2:16:50 UTC
Report deadline 24 Apr 2026, 2:16:50 UTC
Received 21 Apr 2026, 3:33:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625820
Run time 3 hours 58 min 51 sec
CPU time 3 hours 31 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,332.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 467.15 MB
Peak swap size 12.52 GB
Peak disk usage 3.58 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:33:07 (11268): wrapper (7.9.26016): starting
18:33:07 (11268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
18:33:08 (11268): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:33:08 (11268): 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
22:33:04 (11268): C:/Windows/system32/cmd.exe exited; CPU time 12714.953125
22:33:04 (11268): 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: 174985934 bytes.
Dumping objects ->
{3835257} normal block at 0x0000021128CD0A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000021128CD0C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000021128CD13A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x0000021128CD1170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000021128CD1020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x0000021128D7B4A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x0000021128E21320, 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) : {3835168} normal block at 0x0000021127116ED0, 8 bytes long.
 Data: <  	'    > 00 00 09 27 11 02 00 00 
{3834550} normal block at 0x0000021128E21780, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000021127116E80, 8 bytes long.
 Data: < W&#233;(    > 00 57 E9 28 11 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021127120B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002112710CA30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000211271222A0, 16 bytes long.
 Data: <h1 '            > 68 31 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021127121EE0, 16 bytes long.
 Data: <@1 '            > 40 31 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002112711D470, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000021127122250, 16 bytes long.
 Data: < 1 '            > 18 31 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021127122200, 16 bytes long.
 Data: <&#240;0 '            > F0 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021127121E40, 16 bytes long.
 Data: <&#200;0 '            > C8 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000211271228E0, 16 bytes long.
 Data: <&#160;0 '            > A0 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002112711BDC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000021127121DF0, 16 bytes long.
 Data: < \ '            > 08 5C 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002112711D650, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000021127122700, 16 bytes long.
 Data: <&#224;[ '            > E0 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021127122340, 16 bytes long.
 Data: <&#184;[ '            > B8 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021127121DA0, 16 bytes long.
 Data: < [ '            > 90 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021127121D00, 16 bytes long.
 Data: <h[ '            > 68 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021127121C60, 16 bytes long.
 Data: <@[ '            > 40 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000211271229D0, 16 bytes long.
 Data: < [ '            > 18 5B 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002112711D110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000021127121BC0, 16 bytes long.
 Data: <&#240;Z '            > F0 5A 10 27 11 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021127105AF0, 320 bytes long.
 Data: <&#192;  '     &#209; '    > C0 1B 12 27 11 02 00 00 10 D1 11 27 11 02 00 00 
{270} normal block at 0x0000021127122520, 16 bytes long.
 Data: < 0 '            > 80 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021127122890, 16 bytes long.
 Data: <X0 '            > 58 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002112711D230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000211271221B0, 16 bytes long.
 Data: <00 '            > 30 30 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002112711D4D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000021127122110, 16 bytes long.
 Data: <x/ '            > 78 2F 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021127122980, 16 bytes long.
 Data: <P/ '            > 50 2F 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021127122480, 16 bytes long.
 Data: <(/ '            > 28 2F 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021127122610, 16 bytes long.
 Data: < / '            > 00 2F 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000211271226B0, 16 bytes long.
 Data: <&#216;. '            > D8 2E 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000211271220C0, 16 bytes long.
 Data: <&#176;. '            > B0 2E 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021127122840, 16 bytes long.
 Data: <&#240;&#191; '            > F0 BF 11 27 11 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002112711BFF0, 40 bytes long.
 Data: <@( '    &#160;&#180;&#215;(    > 40 28 12 27 11 02 00 00 A0 B4 D7 28 11 02 00 00 
{256} normal block at 0x00000211271227A0, 16 bytes long.
 Data: < . '            > 90 2E 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021127122160, 16 bytes long.
 Data: <h. '            > 68 2E 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002112711D770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000021127122070, 16 bytes long.
 Data: <@. '            > 40 2E 12 27 11 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000021127122E40, 992 bytes long.
 Data: <p  '    p&#215; '    > 70 20 12 27 11 02 00 00 70 D7 11 27 11 02 00 00 
{88} normal block at 0x000002112711D9B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000021127117600, 16 bytes long.
 Data: < &#187; '            > 20 BB 11 27 11 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002112711BB20, 40 bytes long.
 Data: < v '    &#176;&#217; '    > 00 76 11 27 11 02 00 00 B0 D9 11 27 11 02 00 00 
{65} normal block at 0x0000021127117380, 16 bytes long.
 Data: < &#234;b<&#246;           > 80 EA 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021127116DE0, 16 bytes long.
 Data: <@&#233;b<&#246;           > 40 E9 62 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021127116D90, 16 bytes long.
 Data: <&#248;W_<&#246;           > F8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021127117650, 16 bytes long.
 Data: <&#216;W_<&#246;           > D8 57 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021127117B00, 16 bytes long.
 Data: <P _<&#246;           > 50 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000211271171A0, 16 bytes long.
 Data: <0 _<&#246;           > 30 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021127116E30, 16 bytes long.
 Data: <&#224; _<&#246;           > E0 02 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000021127117100, 16 bytes long.
 Data: <  _<&#246;           > 10 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000021127117330, 16 bytes long.
 Data: <p _<&#246;           > 70 04 5F 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000021127116F70, 16 bytes long.
 Data: < &#192;]<&#246;           > 18 C0 5D 3C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra