Task 38607848

Name TYK2_A12_A05_r0_1-QUICO_ATM_OpenFF_TYK2-1-6-RND4062_0
Workunit 31561281
Created 14 Apr 2026, 14:12:11 UTC
Sent 14 Apr 2026, 14:12:20 UTC
Report deadline 19 Apr 2026, 14:12:20 UTC
Received 14 Apr 2026, 21:27:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 583488
Run time 6 hours 53 min 27 sec
CPU time 6 hours 51 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,492.65 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 703.70 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
10:34:24 (10276): wrapper (7.9.26016): starting
10:34:24 (10276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
10:34:27 (10276): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:27 (10276): 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\BOINC2\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 'C:\ProgramData\BOINC2\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
17:26:36 (10276): C:/Windows/system32/cmd.exe exited; CPU time 24677.187500
17:26:36 (10276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 524065669 bytes.
Dumping objects ->
{3835346} normal block at 0x0000027F8E1FCD50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835335} normal block at 0x0000027F8C641AF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835324} normal block at 0x0000027F8C641930, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835313} normal block at 0x0000027F8C641700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000027F8C641D20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835271} normal block at 0x0000027F8E19E390, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x0000027F8E1FF220, 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) : {3835257} normal block at 0x0000027F8C638A90, 8 bytes long.
 Data: <  a&#140;    > 00 00 61 8C 7F 02 00 00 
{3834588} normal block at 0x0000027F8E1FF4E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000027F8C638360, 8 bytes long.
 Data: <p&#178; &#142;    > 70 B2 1F 8E 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000027F8C641EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027F8C625D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000027F8C643900, 16 bytes long.
 Data: <HVd&#140;            > 48 56 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027F8C6434F0, 16 bytes long.
 Data: < Vd&#140;            > 20 56 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027F8C63DDE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000027F8C643450, 16 bytes long.
 Data: <&#248;Ud&#140;            > F8 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027F8C6430E0, 16 bytes long.
 Data: <&#208;Ud&#140;            > D0 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027F8C643090, 16 bytes long.
 Data: <&#168;Ud&#140;            > A8 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027F8C643040, 16 bytes long.
 Data: < Ud&#140;            > 80 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027F8C641850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000027F8C6436D0, 16 bytes long.
 Data: <&#232;\b&#140;            > E8 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027F8C63D3C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000027F8C643A40, 16 bytes long.
 Data: <&#192;\b&#140;            > C0 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027F8C643E50, 16 bytes long.
 Data: < \b&#140;            > 98 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027F8C642FA0, 16 bytes long.
 Data: <p\b&#140;            > 70 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027F8C643360, 16 bytes long.
 Data: <H\b&#140;            > 48 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027F8C643180, 16 bytes long.
 Data: < \b&#140;            > 20 5C 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027F8C643D10, 16 bytes long.
 Data: <&#248;[b&#140;            > F8 5B 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027F8C63DCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000027F8C643590, 16 bytes long.
 Data: <&#208;[b&#140;            > D0 5B 62 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027F8C625BD0, 320 bytes long.
 Data: < 5d&#140;    &#192;&#220;c&#140;    > 90 35 64 8C 7F 02 00 00 C0 DC 63 8C 7F 02 00 00 
{269} normal block at 0x0000027F8C643220, 16 bytes long.
 Data: <`Ud&#140;            > 60 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027F8C643C20, 16 bytes long.
 Data: <8Ud&#140;            > 38 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027F8C63DC60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000027F8C643E00, 16 bytes long.
 Data: < Ud&#140;            > 10 55 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027F8C63DAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000027F8C643DB0, 16 bytes long.
 Data: <XTd&#140;            > 58 54 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027F8C643BD0, 16 bytes long.
 Data: <0Td&#140;            > 30 54 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027F8C643B80, 16 bytes long.
 Data: < Td&#140;            > 08 54 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027F8C643A90, 16 bytes long.
 Data: <&#224;Sd&#140;            > E0 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027F8C6438B0, 16 bytes long.
 Data: <&#184;Sd&#140;            > B8 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027F8C643B30, 16 bytes long.
 Data: < Sd&#140;            > 90 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027F8C643310, 16 bytes long.
 Data: <@ d&#140;            > 40 1C 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027F8C641C40, 40 bytes long.
 Data: < 3d&#140;     &#227; &#142;    > 10 33 64 8C 7F 02 00 00 90 E3 19 8E 7F 02 00 00 
{255} normal block at 0x0000027F8C6433B0, 16 bytes long.
 Data: <pSd&#140;            > 70 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027F8C643130, 16 bytes long.
 Data: <HSd&#140;            > 48 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027F8C63D840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000027F8C643270, 16 bytes long.
 Data: < Sd&#140;            > 20 53 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000027F8C645320, 992 bytes long.
 Data: <p2d&#140;    @&#216;c&#140;    > 70 32 64 8C 7F 02 00 00 40 D8 63 8C 7F 02 00 00 
{87} normal block at 0x0000027F8C63D900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000027F8C638A40, 16 bytes long.
 Data: <` d&#140;            > 60 1B 64 8C 7F 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000027F8C641B60, 40 bytes long.
 Data: <@&#138;c&#140;     &#217;c&#140;    > 40 8A 63 8C 7F 02 00 00 00 D9 63 8C 7F 02 00 00 
{64} normal block at 0x0000027F8C638310, 16 bytes long.
 Data: < &#234; &#240;&#247;           > 80 EA 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027F8C638900, 16 bytes long.
 Data: <@&#233; &#240;&#247;           > 40 E9 11 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027F8C638FE0, 16 bytes long.
 Data: <&#248;W &#240;&#247;           > F8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027F8C6389A0, 16 bytes long.
 Data: <&#216;W &#240;&#247;           > D8 57 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027F8C639120, 16 bytes long.
 Data: <P  &#240;&#247;           > 50 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027F8C638B80, 16 bytes long.
 Data: <0  &#240;&#247;           > 30 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027F8C638720, 16 bytes long.
 Data: <&#224;  &#240;&#247;           > E0 02 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027F8C638D10, 16 bytes long.
 Data: <   &#240;&#247;           > 10 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027F8C6386D0, 16 bytes long.
 Data: <p  &#240;&#247;           > 70 04 0E F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027F8C6389F0, 16 bytes long.
 Data: < &#192; &#240;&#247;           > 18 C0 0C F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra