Task 38623114

Name TYK2_A11_A16_r0_4-QUICO_ATM_OpenFF_TYK2-5-6-RND8409_1
Workunit 31573770
Created 21 Apr 2026, 5:51:24 UTC
Sent 21 Apr 2026, 5:51:28 UTC
Report deadline 26 Apr 2026, 5:51:28 UTC
Received 21 Apr 2026, 14:08:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629577
Run time 2 hours 43 min 3 sec
CPU time 2 hours 37 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,463.85 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.30 MB
Peak swap size 9.98 GB
Peak disk usage 3.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:26:11 (46444): wrapper (7.9.26016): starting
07:26:11 (46444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
07:26:12 (46444): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:26:12 (46444): 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\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\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
10:08:36 (46444): C:/Windows/system32/cmd.exe exited; CPU time 9468.343750
10:08:36 (46444): 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: 208411203 bytes.
Dumping objects ->
{3835547} normal block at 0x000001ED4B2FD3B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000001ED49645AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001ED49645A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835514} normal block at 0x000001ED49645450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x000001ED49645990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835472} normal block at 0x000001ED4B34B6C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835461} normal block at 0x000001ED4B35F030, 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) : {3835458} normal block at 0x000001ED4963DBB0, 8 bytes long.
 Data: <  aI&#237;   > 00 00 61 49 ED 01 00 00 
{3834685} normal block at 0x000001ED4B35F660, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001ED4963DA20, 8 bytes long.
 Data: < F=K&#237;   > 20 46 3D 4B ED 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001ED496317F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ED496327C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001ED49646C90, 16 bytes long.
 Data: <HsdI&#237;           > 48 73 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ED49646D30, 16 bytes long.
 Data: < sdI&#237;           > 20 73 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ED49640730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001ED49646EC0, 16 bytes long.
 Data: <&#248;rdI&#237;           > F8 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ED49646290, 16 bytes long.
 Data: <&#208;rdI&#237;           > D0 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001ED49646920, 16 bytes long.
 Data: <&#168;rdI&#237;           > A8 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ED496466F0, 16 bytes long.
 Data: < rdI&#237;           > 80 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001ED49645A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001ED496466A0, 16 bytes long.
 Data: <x cI&#237;           > 78 02 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ED4963FD70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001ED496464C0, 16 bytes long.
 Data: <P cI&#237;           > 50 02 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ED496465B0, 16 bytes long.
 Data: <( cI&#237;           > 28 02 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ED496460B0, 16 bytes long.
 Data: <  cI&#237;           > 00 02 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ED496467E0, 16 bytes long.
 Data: <&#216; cI&#237;           > D8 01 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001ED49646420, 16 bytes long.
 Data: <&#176; cI&#237;           > B0 01 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ED49646240, 16 bytes long.
 Data: <  cI&#237;           > 88 01 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001ED4963FD10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001ED49646E20, 16 bytes long.
 Data: <` cI&#237;           > 60 01 63 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ED49630160, 320 bytes long.
 Data: < ndI&#237;    &#253;cI&#237;   > 20 6E 64 49 ED 01 00 00 10 FD 63 49 ED 01 00 00 
{277} normal block at 0x000001ED49646600, 16 bytes long.
 Data: <`rdI&#237;           > 60 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ED49646150, 16 bytes long.
 Data: <8rdI&#237;           > 38 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001ED49640070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001ED496463D0, 16 bytes long.
 Data: < rdI&#237;           > 10 72 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ED4963FCB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001ED49646790, 16 bytes long.
 Data: <XqdI&#237;           > 58 71 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ED49646740, 16 bytes long.
 Data: <0qdI&#237;           > 30 71 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ED49646CE0, 16 bytes long.
 Data: < qdI&#237;           > 08 71 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001ED496461F0, 16 bytes long.
 Data: <&#224;pdI&#237;           > E0 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ED49646560, 16 bytes long.
 Data: <&#184;pdI&#237;           > B8 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ED49646A10, 16 bytes long.
 Data: < pdI&#237;           > 90 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ED49646650, 16 bytes long.
 Data: <&#208;WdI&#237;           > D0 57 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ED496457D0, 40 bytes long.
 Data: <PfdI&#237;   &#192;&#182;4K&#237;   > 50 66 64 49 ED 01 00 00 C0 B6 34 4B ED 01 00 00 
{263} normal block at 0x000001ED496468D0, 16 bytes long.
 Data: <ppdI&#237;           > 70 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ED49646470, 16 bytes long.
 Data: <HpdI&#237;           > 48 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001ED496400D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001ED49646510, 16 bytes long.
 Data: < pdI&#237;           > 20 70 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001ED49647020, 992 bytes long.
 Data: < edI&#237;   &#208; dI&#237;   > 10 65 64 49 ED 01 00 00 D0 00 64 49 ED 01 00 00 
{95} normal block at 0x000001ED496404F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001ED4963D930, 16 bytes long.
 Data: <&#240;VdI&#237;           > F0 56 64 49 ED 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001ED496456F0, 40 bytes long.
 Data: <0&#217;cI&#237;   &#240; dI&#237;   > 30 D9 63 49 ED 01 00 00 F0 04 64 49 ED 01 00 00 
{72} normal block at 0x000001ED4963E7E0, 16 bytes long.
 Data: < &#234;2y&#246;           > 80 EA 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ED4963E1A0, 16 bytes long.
 Data: <@&#233;2y&#246;           > 40 E9 32 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ED4963DE80, 16 bytes long.
 Data: <&#248;W/y&#246;           > F8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ED4963DB10, 16 bytes long.
 Data: <&#216;W/y&#246;           > D8 57 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ED4963DA70, 16 bytes long.
 Data: <P /y&#246;           > 50 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ED4963E290, 16 bytes long.
 Data: <0 /y&#246;           > 30 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ED4963DC50, 16 bytes long.
 Data: <&#224; /y&#246;           > E0 02 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001ED4963E330, 16 bytes long.
 Data: <  /y&#246;           > 10 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001ED4963E100, 16 bytes long.
 Data: <p /y&#246;           > 70 04 2F 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001ED4963E1F0, 16 bytes long.
 Data: < &#192;-y&#246;           > 18 C0 2D 79 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra