Task 38619347

Name TYK2_A11_A08_r0_5-QUICO_ATM_OpenFF_TYK2-5-6-RND6870_0
Workunit 31570722
Created 18 Apr 2026, 21:08:28 UTC
Sent 18 Apr 2026, 21:08:34 UTC
Report deadline 23 Apr 2026, 21:08:34 UTC
Received 19 Apr 2026, 7:07:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639237
Run time 3 hours 58 min 39 sec
CPU time 3 hours 58 min 39 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,330.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 697.67 MB
Peak swap size 9.89 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:11:55 (1368): wrapper (7.9.26016): starting
22:11:55 (1368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
22:11:57 (1368): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:11:57 (1368): 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:\BOINCData\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 'D:\BOINCData\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
02:04:01 (1368): C:/Windows/system32/cmd.exe exited; CPU time 14319.437500
02:04:01 (1368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 177876649 bytes.
Dumping objects ->
{3835219} normal block at 0x000001C93EC24820, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835208} normal block at 0x000001C9409166D0, 32 bytes long.
 Data: <HOME=D:\BOINCDat> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835197} normal block at 0x000001C9409153B0, 32 bytes long.
 Data: <TMP=D:\BOINCData> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 61 
{3835186} normal block at 0x000001C940915A10, 32 bytes long.
 Data: <TEMP=D:\BOINCDat> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835175} normal block at 0x000001C940915FB0, 32 bytes long.
 Data: <TMPDIR=D:\BOINCD> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 44 
{3835144} normal block at 0x000001C93EC24C80, 48 bytes long.
 Data: <PATH=D:\BOINCDat> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 44 61 74 
{3835133} normal block at 0x000001C9408DEB50, 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) : {3835130} normal block at 0x000001C93EC1CF40, 8 bytes long.
 Data: <  &#187;>&#201;   > 00 00 BB 3E C9 01 00 00 
{3834534} normal block at 0x000001C9408DEE10, 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 0x000001C93EC1DBC0, 8 bytes long.
 Data: <p&#214;&#192;>&#201;   > 70 D6 C0 3E C9 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C93EC10CF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C93EC11EC0, 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 0x000001C93EC25980, 16 bytes long.
 Data: <&#232;d&#194;>&#201;           > E8 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C93EC25E80, 16 bytes long.
 Data: <&#192;d&#194;>&#201;           > C0 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C93EC20A90, 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 0x000001C93EC255C0, 16 bytes long.
 Data: < d&#194;>&#201;           > 98 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C93EC25840, 16 bytes long.
 Data: <pd&#194;>&#201;           > 70 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C93EC259D0, 16 bytes long.
 Data: <Hd&#194;>&#201;           > 48 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C93EC26060, 16 bytes long.
 Data: < d&#194;>&#201;           > 20 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C93EC245F0, 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 0x000001C93EC25C00, 16 bytes long.
 Data: <&#184; &#193;>&#201;           > B8 06 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C93EC20EB0, 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 0x000001C93EC25E30, 16 bytes long.
 Data: <  &#193;>&#201;           > 90 06 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C93EC25430, 16 bytes long.
 Data: <h &#193;>&#201;           > 68 06 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C93EC25700, 16 bytes long.
 Data: <@ &#193;>&#201;           > 40 06 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C93EC25570, 16 bytes long.
 Data: <  &#193;>&#201;           > 18 06 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C93EC25390, 16 bytes long.
 Data: <&#240; &#193;>&#201;           > F0 05 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C93EC25250, 16 bytes long.
 Data: <&#200; &#193;>&#201;           > C8 05 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C93EC20E50, 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 0x000001C93EC252F0, 16 bytes long.
 Data: <&#160; &#193;>&#201;           > A0 05 C1 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C93EC105A0, 320 bytes long.
 Data: <&#240;R&#194;>&#201;   P &#194;>&#201;   > F0 52 C2 3E C9 01 00 00 50 0E C2 3E C9 01 00 00 
{274} normal block at 0x000001C93EC25DE0, 16 bytes long.
 Data: < d&#194;>&#201;           > 00 64 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C93EC256B0, 16 bytes long.
 Data: <&#216;c&#194;>&#201;           > D8 63 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C93EC21210, 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 0x000001C93EC25340, 16 bytes long.
 Data: <&#176;c&#194;>&#201;           > B0 63 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C93EC20A30, 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 0x000001C93EC25A70, 16 bytes long.
 Data: <&#248;b&#194;>&#201;           > F8 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C93EC25480, 16 bytes long.
 Data: <&#208;b&#194;>&#201;           > D0 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C93EC260B0, 16 bytes long.
 Data: <&#168;b&#194;>&#201;           > A8 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C93EC25BB0, 16 bytes long.
 Data: < b&#194;>&#201;           > 80 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C93EC25CF0, 16 bytes long.
 Data: <Xb&#194;>&#201;           > 58 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C93EC25D90, 16 bytes long.
 Data: <0b&#194;>&#201;           > 30 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C93EC257F0, 16 bytes long.
 Data: <&#192;J&#194;>&#201;           > C0 4A C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C93EC24AC0, 40 bytes long.
 Data: <&#240;W&#194;>&#201;    L&#194;>&#201;   > F0 57 C2 3E C9 01 00 00 80 4C C2 3E C9 01 00 00 
{260} normal block at 0x000001C93EC25B60, 16 bytes long.
 Data: < b&#194;>&#201;           > 10 62 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C93EC25F70, 16 bytes long.
 Data: <&#232;a&#194;>&#201;           > E8 61 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C93EC20D90, 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 0x000001C93EC25B10, 16 bytes long.
 Data: <&#192;a&#194;>&#201;           > C0 61 C2 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C93EC261C0, 992 bytes long.
 Data: < [&#194;>&#201;     &#194;>&#201;   > 10 5B C2 3E C9 01 00 00 90 0D C2 3E C9 01 00 00 
{92} normal block at 0x000001C93EC20AF0, 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 0x000001C93EC1D3A0, 16 bytes long.
 Data: <&#240;&#227;&#192;>&#201;           > F0 E3 C0 3E C9 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001C93EC0E3F0, 40 bytes long.
 Data: <&#160;&#211;&#193;>&#201;   &#240; &#194;>&#201;   > A0 D3 C1 3E C9 01 00 00 F0 0A C2 3E C9 01 00 00 
{69} normal block at 0x000001C93EC1D350, 16 bytes long.
 Data: < &#234;f&#229;&#247;           > 80 EA 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C93EC1D9E0, 16 bytes long.
 Data: <@&#233;f&#229;&#247;           > 40 E9 66 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C93EC1D800, 16 bytes long.
 Data: <&#248;Wc&#229;&#247;           > F8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C93EC1DD00, 16 bytes long.
 Data: <&#216;Wc&#229;&#247;           > D8 57 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C93EC1D620, 16 bytes long.
 Data: <P c&#229;&#247;           > 50 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C93EC1D990, 16 bytes long.
 Data: <0 c&#229;&#247;           > 30 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C93EC1D530, 16 bytes long.
 Data: <&#224; c&#229;&#247;           > E0 02 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C93EC1D300, 16 bytes long.
 Data: <  c&#229;&#247;           > 10 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C93EC1D120, 16 bytes long.
 Data: <p c&#229;&#247;           > 70 04 63 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C93EC1DE40, 16 bytes long.
 Data: < &#192;a&#229;&#247;           > 18 C0 61 E5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra