Task 38614004

Name TYK2_A12_A05_r0_5-QUICO_ATM_OpenFF_TYK2-5-6-RND8046_2
Workunit 31565019
Created 17 Apr 2026, 6:25:47 UTC
Sent 17 Apr 2026, 6:25:52 UTC
Report deadline 22 Apr 2026, 6:25:52 UTC
Received 17 Apr 2026, 11:57:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642350
Run time 5 hours 24 min 34 sec
CPU time 5 hours 23 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,414.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 700.41 MB
Peak swap size 9.86 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:34:17 (582056): wrapper (7.9.26016): starting
01:34:17 (582056): 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
01:34:19 (582056): Library/usr/bin/tar.exe exited; CPU time 0.046875
01:34:19 (582056): 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.
tar: run.log: file changed as we read it
06:57:34 (582056): C:/Windows/system32/cmd.exe exited; CPU time 19412.765625
06:57:34 (582056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 433989203 bytes.
Dumping objects ->
{3835247} normal block at 0x0000029B7DDEDB70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000029B7DDED710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x0000029B7DDED6A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x0000029B7DDEDF60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x0000029B7DDED4E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x0000029B7DD16F40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x0000029B7DD1A0B0, 8 bytes long.
 Data: <  &#203;}&#155;   > 00 00 CB 7D 9B 02 00 00 
{3833957} normal block at 0x0000029B7DD1A150, 8 bytes long.
 Data: < h&#188; &#155;   > 80 68 BC 7F 9B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000029B7DCFF940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029B7DD07B30, 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 0x0000029B7DD1AC90, 16 bytes long.
 Data: < &#220;&#209;}&#155;           > 88 DC D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029B7DD1A7E0, 16 bytes long.
 Data: <`&#220;&#209;}&#155;           > 60 DC D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029B7DD1E990, 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 0x0000029B7DD1AE20, 16 bytes long.
 Data: <8&#220;&#209;}&#155;           > 38 DC D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029B7DD1ABF0, 16 bytes long.
 Data: < &#220;&#209;}&#155;           > 10 DC D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029B7DD1ABA0, 16 bytes long.
 Data: <&#232;&#219;&#209;}&#155;           > E8 DB D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029B7DD1ADD0, 16 bytes long.
 Data: <&#192;&#219;&#209;}&#155;           > C0 DB D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029B7DD33AD0, 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 0x0000029B7DD1A740, 16 bytes long.
 Data: < &#222;&#209;}&#155;           > 98 DE D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029B7DD1E570, 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 0x0000029B7DD1A6A0, 16 bytes long.
 Data: <p&#222;&#209;}&#155;           > 70 DE D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029B7DD19F70, 16 bytes long.
 Data: <H&#222;&#209;}&#155;           > 48 DE D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029B7DD1A650, 16 bytes long.
 Data: < &#222;&#209;}&#155;           > 20 DE D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029B7DD1A600, 16 bytes long.
 Data: <&#248;&#221;&#209;}&#155;           > F8 DD D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029B7DD1A510, 16 bytes long.
 Data: <&#208;&#221;&#209;}&#155;           > D0 DD D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029B7DD1A470, 16 bytes long.
 Data: <&#168;&#221;&#209;}&#155;           > A8 DD D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029B7DD1F170, 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 0x0000029B7DD1A420, 16 bytes long.
 Data: < &#221;&#209;}&#155;           > 80 DD D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029B7DD1DD80, 320 bytes long.
 Data: < &#164;&#209;}&#155;   p&#241;&#209;}&#155;   > 20 A4 D1 7D 9B 02 00 00 70 F1 D1 7D 9B 02 00 00 
{274} normal block at 0x0000029B7DD1A060, 16 bytes long.
 Data: <&#160;&#219;&#209;}&#155;           > A0 DB D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029B7DD1A3D0, 16 bytes long.
 Data: <x&#219;&#209;}&#155;           > 78 DB D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029B7DD1E690, 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 0x0000029B7DD1A5B0, 16 bytes long.
 Data: <P&#219;&#209;}&#155;           > 50 DB D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029B7DD1E5D0, 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 0x0000029B7DD1AB50, 16 bytes long.
 Data: < &#218;&#209;}&#155;           > 98 DA D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029B7DD1A560, 16 bytes long.
 Data: <p&#218;&#209;}&#155;           > 70 DA D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029B7DD1A380, 16 bytes long.
 Data: <H&#218;&#209;}&#155;           > 48 DA D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029B7DD1AB00, 16 bytes long.
 Data: < &#218;&#209;}&#155;           > 20 DA D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029B7DD1A330, 16 bytes long.
 Data: <&#248;&#217;&#209;}&#155;           > F8 D9 D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029B7DD1A8D0, 16 bytes long.
 Data: <&#208;&#217;&#209;}&#155;           > D0 D9 D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029B7DD1A2E0, 16 bytes long.
 Data: < =&#211;}&#155;           > 00 3D D3 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029B7DD33D00, 40 bytes long.
 Data: <&#224;&#162;&#209;}&#155;   @o&#209;}&#155;   > E0 A2 D1 7D 9B 02 00 00 40 6F D1 7D 9B 02 00 00 
{260} normal block at 0x0000029B7DD1A880, 16 bytes long.
 Data: <&#176;&#217;&#209;}&#155;           > B0 D9 D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029B7DD1AA60, 16 bytes long.
 Data: < &#217;&#209;}&#155;           > 88 D9 D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029B7DD11F10, 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 0x0000029B7DD1A1F0, 16 bytes long.
 Data: <`&#217;&#209;}&#155;           > 60 D9 D1 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029B7DD1D960, 992 bytes long.
 Data: <&#240;&#161;&#209;}&#155;     &#209;}&#155;   > F0 A1 D1 7D 9B 02 00 00 10 1F D1 7D 9B 02 00 00 
{92} normal block at 0x0000029B7DD11FD0, 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 0x0000029B7DD1AC40, 16 bytes long.
 Data: < <&#211;}&#155;           > 90 3C D3 7D 9B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000029B7DD33C90, 40 bytes long.
 Data: <@&#172;&#209;}&#155;   &#208; &#209;}&#155;   > 40 AC D1 7D 9B 02 00 00 D0 1F D1 7D 9B 02 00 00 
{69} normal block at 0x0000029B7DD1A240, 16 bytes long.
 Data: < &#234;& &#246;           > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029B7DD27C00, 16 bytes long.
 Data: <@&#233;& &#246;           > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029B7DD27BB0, 16 bytes long.
 Data: <&#248;W# &#246;           > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029B7DD279D0, 16 bytes long.
 Data: <&#216;W# &#246;           > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029B7DD27F70, 16 bytes long.
 Data: <P # &#246;           > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029B7DD287E0, 16 bytes long.
 Data: <0 # &#246;           > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029B7DD27E80, 16 bytes long.
 Data: <&#224; # &#246;           > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029B7DD28790, 16 bytes long.
 Data: <  # &#246;           > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029B7DD28470, 16 bytes long.
 Data: <p # &#246;           > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029B7DD27E30, 16 bytes long.
 Data: < &#192;! &#246;           > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra