Task 38623349

Name hif2a_2_A39_A17_r0_2-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND3137_0
Workunit 31573975
Created 21 Apr 2026, 10:59:36 UTC
Sent 21 Apr 2026, 10:59:41 UTC
Report deadline 26 Apr 2026, 10:59:41 UTC
Received 21 Apr 2026, 16:12:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602704
Run time 5 hours 12 min 34 sec
CPU time 5 hours 12 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,992.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 425.88 MB
Peak swap size 4.88 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:00:41 (29136): wrapper (7.9.26016): starting
13:00:41 (29136): 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
13:00:42 (29136): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:00:42 (29136): 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 'D:\BOINC\slots\1\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 'D:\BOINC\slots\1\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
18:11:48 (29136): C:/Windows/system32/cmd.exe exited; CPU time 18754.562500
18:11:48 (29136): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 260213947 bytes.
Dumping objects ->
{3835234} normal block at 0x0000020C0B380480, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835223} normal block at 0x0000020C0CFDF6A0, 32 bytes long.
 Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835212} normal block at 0x0000020C0CFDF580, 32 bytes long.
 Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835201} normal block at 0x0000020C0CFDF460, 32 bytes long.
 Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835190} normal block at 0x0000020C0CFDF640, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835159} normal block at 0x0000020C0B380410, 48 bytes long.
 Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835148} normal block at 0x0000020C0CFAE9D0, 102 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) : {3835145} normal block at 0x0000020C0B37D3C0, 8 bytes long.
 Data: <  4     > 00 00 34 0B 0C 02 00 00 
{3834540} normal block at 0x0000020C0CFAE7C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000020C0B37D140, 8 bytes long.
 Data: <&#192;&#215;6     > C0 D7 36 0B 0C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020C0B370CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020C0B371B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000020C0B386240, 16 bytes long.
 Data: <hg8             > 68 67 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020C0B385C50, 16 bytes long.
 Data: <@g8             > 40 67 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020C0B3814F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000020C0B385B60, 16 bytes long.
 Data: < g8             > 18 67 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020C0B3860B0, 16 bytes long.
 Data: <&#240;f8             > F0 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020C0B385A20, 16 bytes long.
 Data: <&#200;f8             > C8 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020C0B385980, 16 bytes long.
 Data: <&#160;f8             > A0 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020C0B380720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020C0B385F70, 16 bytes long.
 Data: < &#243;6             > 18 F3 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020C0B3817F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000020C0B385750, 16 bytes long.
 Data: <&#240;&#242;6             > F0 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020C0B385890, 16 bytes long.
 Data: <&#200;&#242;6             > C8 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020C0B385C00, 16 bytes long.
 Data: <&#160;&#242;6             > A0 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020C0B385570, 16 bytes long.
 Data: <x&#242;6             > 78 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020C0B385BB0, 16 bytes long.
 Data: <P&#242;6             > 50 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020C0B385A70, 16 bytes long.
 Data: <(&#242;6             > 28 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020C0B381430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020C0B3861F0, 16 bytes long.
 Data: < &#242;6             > 00 F2 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020C0B36F200, 320 bytes long.
 Data: <&#240;a8     0 8     > F0 61 38 0B 0C 02 00 00 30 14 38 0B 0C 02 00 00 
{274} normal block at 0x0000020C0B385700, 16 bytes long.
 Data: < f8             > 80 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020C0B385E30, 16 bytes long.
 Data: <Xf8             > 58 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020C0B3813D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000020C0B385FC0, 16 bytes long.
 Data: <0f8             > 30 66 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020C0B381730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000020C0B386060, 16 bytes long.
 Data: <xe8             > 78 65 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020C0B3854D0, 16 bytes long.
 Data: <Pe8             > 50 65 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020C0B385DE0, 16 bytes long.
 Data: <(e8             > 28 65 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020C0B385D40, 16 bytes long.
 Data: < e8             > 00 65 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020C0B386380, 16 bytes long.
 Data: <&#216;d8             > D8 64 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020C0B385D90, 16 bytes long.
 Data: <&#176;d8             > B0 64 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020C0B385660, 16 bytes long.
 Data: <&#224; 8             > E0 08 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020C0B3808E0, 40 bytes long.
 Data: <`V8       8     > 60 56 38 0B 0C 02 00 00 10 04 38 0B 0C 02 00 00 
{260} normal block at 0x0000020C0B3859D0, 16 bytes long.
 Data: < d8             > 90 64 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020C0B386010, 16 bytes long.
 Data: <hd8             > 68 64 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020C0B380C50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020C0B3861A0, 16 bytes long.
 Data: <@d8             > 40 64 38 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020C0B386440, 992 bytes long.
 Data: <&#160;a8     P 8     > A0 61 38 0B 0C 02 00 00 50 0C 38 0B 0C 02 00 00 
{92} normal block at 0x0000020C0B380B30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000020C0B37D5A0, 16 bytes long.
 Data: <P&#228;6             > 50 E4 36 0B 0C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020C0B36E450, 40 bytes long.
 Data: <&#160;&#213;7     0 8     > A0 D5 37 0B 0C 02 00 00 30 0B 38 0B 0C 02 00 00 
{69} normal block at 0x0000020C0B37DAF0, 16 bytes long.
 Data: < &#234;[&#154;&#247;           > 80 EA 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020C0B37DE60, 16 bytes long.
 Data: <@&#233;[&#154;&#247;           > 40 E9 5B 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020C0B37D230, 16 bytes long.
 Data: <&#248;WX&#154;&#247;           > F8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020C0B37DA50, 16 bytes long.
 Data: <&#216;WX&#154;&#247;           > D8 57 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020C0B37D730, 16 bytes long.
 Data: <P X&#154;&#247;           > 50 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020C0B37DEB0, 16 bytes long.
 Data: <0 X&#154;&#247;           > 30 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020C0B37DE10, 16 bytes long.
 Data: <&#224; X&#154;&#247;           > E0 02 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020C0B37D6E0, 16 bytes long.
 Data: <  X&#154;&#247;           > 10 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020C0B37D910, 16 bytes long.
 Data: <p X&#154;&#247;           > 70 04 58 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020C0B37D8C0, 16 bytes long.
 Data: < &#192;V&#154;&#247;           > 18 C0 56 9A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra