Task 38609595

Name TYK2_A06_A07_r0_4-QUICO_ATM_OpenFF_TYK2-2-6-RND4437_1
Workunit 31562358
Created 15 Apr 2026, 1:06:28 UTC
Sent 15 Apr 2026, 1:06:48 UTC
Report deadline 20 Apr 2026, 1:06:48 UTC
Received 15 Apr 2026, 14:05:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629717
Run time 3 hours 3 min 7 sec
CPU time 2 hours 49 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 28,392.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 849.44 MB
Peak swap size 13.08 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:37:56 (39872): wrapper (7.9.26016): starting
21:37:56 (39872): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A07_0.pdb
QB_A06_A07_0.xml
QB_A06_A07.inpcrd
QB_A06_A07_input.yaml
QB_A06_A07.pdb
QB_A06_A07.prmtop
QB_A06_A07_sys.xml
run.bat
run.sh
21:37:58 (39872): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:37:58 (39872): 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.
08:12:31 (41060): wrapper (7.9.26016): starting
08:12:31 (41060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
08:17:49 (41528): wrapper (7.9.26016): starting
08:17:49 (41528): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:04:52 (41528): C:/Windows/system32/cmd.exe exited; CPU time 2590.953125
09:04:52 (41528): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 68720018 bytes.
Dumping objects ->
{3849994} normal block at 0x000001C3B2AA9E80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849983} normal block at 0x000001C3B2AA9DA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849972} normal block at 0x000001C3B2AA97F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849961} normal block at 0x000001C3B2AA9320, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849950} normal block at 0x000001C3B2AA9390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849919} normal block at 0x000001C3B2A4D3E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849908} normal block at 0x000001C3B2AAF0D0, 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) : {3849905} normal block at 0x000001C3B0D6DAF0, 8 bytes long.
 Data: <  1&#177;&#195;   > 00 00 31 B1 C3 01 00 00 
{3849258} normal block at 0x000001C3B2AAE680, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848644} normal block at 0x000001C3B0D6D640, 8 bytes long.
 Data: <0&#220;&#213;&#176;&#195;   > 30 DC D5 B0 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C3B0D620B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C3B0D60810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001C3B0D759E0, 16 bytes long.
 Data: <He&#215;&#176;&#195;           > 48 65 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C3B0D75D50, 16 bytes long.
 Data: < e&#215;&#176;&#195;           > 20 65 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3B0D6FD40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001C3B0D75990, 16 bytes long.
 Data: <&#248;d&#215;&#176;&#195;           > F8 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C3B0D76160, 16 bytes long.
 Data: <&#208;d&#215;&#176;&#195;           > D0 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C3B0D754E0, 16 bytes long.
 Data: <&#168;d&#215;&#176;&#195;           > A8 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C3B0D75BC0, 16 bytes long.
 Data: < d&#215;&#176;&#195;           > 80 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C3B0D73A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001C3B0D75B70, 16 bytes long.
 Data: <H &#214;&#176;&#195;           > 48 0A D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C3B0D6F980, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001C3B0D75E40, 16 bytes long.
 Data: <  &#214;&#176;&#195;           > 20 0A D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C3B0D75FD0, 16 bytes long.
 Data: <&#248;	&#214;&#176;&#195;           > F8 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C3B0D75DF0, 16 bytes long.
 Data: <&#208;	&#214;&#176;&#195;           > D0 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3B0D760C0, 16 bytes long.
 Data: <&#168;	&#214;&#176;&#195;           > A8 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C3B0D76020, 16 bytes long.
 Data: < 	&#214;&#176;&#195;           > 80 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3B0D75260, 16 bytes long.
 Data: <X	&#214;&#176;&#195;           > 58 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C3B0D6F500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001C3B0D75F80, 16 bytes long.
 Data: <0	&#214;&#176;&#195;           > 30 09 D6 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C3B0D60930, 320 bytes long.
 Data: < _&#215;&#176;&#195;    &#245;&#214;&#176;&#195;   > 80 5F D7 B0 C3 01 00 00 00 F5 D6 B0 C3 01 00 00 
{276} normal block at 0x000001C3B0D758A0, 16 bytes long.
 Data: <`d&#215;&#176;&#195;           > 60 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C3B0D76110, 16 bytes long.
 Data: <8d&#215;&#176;&#195;           > 38 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C3B0D6F7A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001C3B0D75760, 16 bytes long.
 Data: < d&#215;&#176;&#195;           > 10 64 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3B0D6F4A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001C3B0D756C0, 16 bytes long.
 Data: <Xc&#215;&#176;&#195;           > 58 63 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C3B0D75670, 16 bytes long.
 Data: <0c&#215;&#176;&#195;           > 30 63 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C3B0D755D0, 16 bytes long.
 Data: < c&#215;&#176;&#195;           > 08 63 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C3B0D757B0, 16 bytes long.
 Data: <&#224;b&#215;&#176;&#195;           > E0 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3B0D75940, 16 bytes long.
 Data: <&#184;b&#215;&#176;&#195;           > B8 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3B0D75C60, 16 bytes long.
 Data: < b&#215;&#176;&#195;           > 90 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3B0D75850, 16 bytes long.
 Data: < :&#215;&#176;&#195;           > 00 3A D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C3B0D73A00, 40 bytes long.
 Data: <PX&#215;&#176;&#195;   &#224;&#211;&#164;&#178;&#195;   > 50 58 D7 B0 C3 01 00 00 E0 D3 A4 B2 C3 01 00 00 
{262} normal block at 0x000001C3B0D75440, 16 bytes long.
 Data: <pb&#215;&#176;&#195;           > 70 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C3B0D75580, 16 bytes long.
 Data: <Hb&#215;&#176;&#195;           > 48 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C3B0D6FFE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001C3B0D75530, 16 bytes long.
 Data: < b&#215;&#176;&#195;           > 20 62 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C3B0D76220, 992 bytes long.
 Data: <0U&#215;&#176;&#195;   &#224;&#255;&#214;&#176;&#195;   > 30 55 D7 B0 C3 01 00 00 E0 FF D6 B0 C3 01 00 00 
{94} normal block at 0x000001C3B0D6FAA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001C3B0D6DB40, 16 bytes long.
 Data: <&#224;3&#215;&#176;&#195;           > E0 33 D7 B0 C3 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C3B0D733E0, 40 bytes long.
 Data: <@&#219;&#214;&#176;&#195;   &#160;&#250;&#214;&#176;&#195;   > 40 DB D6 B0 C3 01 00 00 A0 FA D6 B0 C3 01 00 00 
{71} normal block at 0x000001C3B0D6DD20, 16 bytes long.
 Data: < &#234;h&#182;&#246;           > 80 EA 68 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C3B0D6D320, 16 bytes long.
 Data: <@&#233;h&#182;&#246;           > 40 E9 68 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C3B0D6D460, 16 bytes long.
 Data: <&#248;We&#182;&#246;           > F8 57 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C3B0D6D0F0, 16 bytes long.
 Data: <&#216;We&#182;&#246;           > D8 57 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C3B0D6D960, 16 bytes long.
 Data: <P e&#182;&#246;           > 50 04 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C3B0D6D410, 16 bytes long.
 Data: <0 e&#182;&#246;           > 30 04 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C3B0D6D870, 16 bytes long.
 Data: <&#224; e&#182;&#246;           > E0 02 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C3B0D6D1E0, 16 bytes long.
 Data: <  e&#182;&#246;           > 10 04 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C3B0D6DC30, 16 bytes long.
 Data: <p e&#182;&#246;           > 70 04 65 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C3B0D6D5F0, 16 bytes long.
 Data: < &#192;c&#182;&#246;           > 18 C0 63 B6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra