Task 38611909

Name TYK2_A06_A01_r0_5-QUICO_ATM_OpenFF_TYK2-2-6-RND9499_1
Workunit 31564549
Created 16 Apr 2026, 0:49:47 UTC
Sent 16 Apr 2026, 0:50:17 UTC
Report deadline 21 Apr 2026, 0:50:17 UTC
Received 16 Apr 2026, 10:25:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652042
Run time 4 hours 22 min 35 sec
CPU time 4 hours 22 min 17 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.66 MB
Peak swap size 13.15 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:02:52 (4048): wrapper (7.9.26016): starting
23:02:52 (4048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
23:02:53 (4048): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:02:53 (4048): 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\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\BOINC2\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
03:24:44 (4048): C:/Windows/system32/cmd.exe exited; CPU time 15737.328125
03:24:44 (4048): 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: 252283081 bytes.
Dumping objects ->
{3835650} normal block at 0x00000241DAAFB680, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x00000241D8E660C0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x00000241D8E65FE0, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x00000241D8E65F70, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x00000241D8E66360, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x00000241DAAE60A0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x00000241D8E5F5E0, 8 bytes long.
 Data: <  &#226;&#216;A   > 00 00 E2 D8 41 02 00 00 
{3833961} normal block at 0x00000241D8E5F4F0, 8 bytes long.
 Data: <@&#186;&#232;&#216;A   > 40 BA E8 D8 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000241D8E52940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000241D8E53C50, 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 0x00000241D8E66DC0, 16 bytes long.
 Data: <8x&#230;&#216;A           > 38 78 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000241D8E66690, 16 bytes long.
 Data: < x&#230;&#216;A           > 10 78 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000241D8E63610, 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 0x00000241D8E66870, 16 bytes long.
 Data: <&#232;w&#230;&#216;A           > E8 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000241D8E66AF0, 16 bytes long.
 Data: <&#192;w&#230;&#216;A           > C0 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000241D8E66730, 16 bytes long.
 Data: < w&#230;&#216;A           > 98 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000241D8E667D0, 16 bytes long.
 Data: <pw&#230;&#216;A           > 70 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000241D8E66280, 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 0x00000241D8E67130, 16 bytes long.
 Data: <hF&#229;&#216;A           > 68 46 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000241D8E635B0, 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 0x00000241D8E66A50, 16 bytes long.
 Data: <@F&#229;&#216;A           > 40 46 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000241D8E66EB0, 16 bytes long.
 Data: < F&#229;&#216;A           > 18 46 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000241D8E66F00, 16 bytes long.
 Data: <&#240;E&#229;&#216;A           > F0 45 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000241D8E66D20, 16 bytes long.
 Data: <&#200;E&#229;&#216;A           > C8 45 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000241D8E66960, 16 bytes long.
 Data: <&#160;E&#229;&#216;A           > A0 45 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000241D8E66E10, 16 bytes long.
 Data: <xE&#229;&#216;A           > 78 45 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000241D8E63010, 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 0x00000241D8E66CD0, 16 bytes long.
 Data: <PE&#229;&#216;A           > 50 45 E5 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000241D8E54550, 320 bytes long.
 Data: <&#208;l&#230;&#216;A    0&#230;&#216;A   > D0 6C E6 D8 41 02 00 00 10 30 E6 D8 41 02 00 00 
{276} normal block at 0x00000241D8E66E60, 16 bytes long.
 Data: <Pw&#230;&#216;A           > 50 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000241D8E66550, 16 bytes long.
 Data: <(w&#230;&#216;A           > 28 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000241D8E63490, 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 0x00000241D8E66D70, 16 bytes long.
 Data: < w&#230;&#216;A           > 00 77 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000241D8E63430, 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 0x00000241D8E672C0, 16 bytes long.
 Data: <Hv&#230;&#216;A           > 48 76 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000241D8E674A0, 16 bytes long.
 Data: < v&#230;&#216;A           > 20 76 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000241D8E67270, 16 bytes long.
 Data: <&#248;u&#230;&#216;A           > F8 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000241D8E67400, 16 bytes long.
 Data: <&#208;u&#230;&#216;A           > D0 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000241D8E66F50, 16 bytes long.
 Data: <&#168;u&#230;&#216;A           > A8 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000241D8E66FA0, 16 bytes long.
 Data: < u&#230;&#216;A           > 80 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000241D8E66C80, 16 bytes long.
 Data: <0a&#230;&#216;A           > 30 61 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000241D8E66130, 40 bytes long.
 Data: < l&#230;&#216;A   &#160;`&#174;&#218;A   > 80 6C E6 D8 41 02 00 00 A0 60 AE DA 41 02 00 00 
{262} normal block at 0x00000241D8E66B90, 16 bytes long.
 Data: <`u&#230;&#216;A           > 60 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000241D8E66640, 16 bytes long.
 Data: <8u&#230;&#216;A           > 38 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000241D8E62A10, 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 0x00000241D8E66A00, 16 bytes long.
 Data: < u&#230;&#216;A           > 10 75 E6 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000241D8E67510, 992 bytes long.
 Data: < j&#230;&#216;A    *&#230;&#216;A   > 00 6A E6 D8 41 02 00 00 10 2A E6 D8 41 02 00 00 
{94} normal block at 0x00000241D8E62E90, 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 0x00000241D8E5FA90, 16 bytes long.
 Data: <`&#211;&#228;&#216;A           > 60 D3 E4 D8 41 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000241D8E4D360, 40 bytes long.
 Data: < &#250;&#229;&#216;A    .&#230;&#216;A   > 90 FA E5 D8 41 02 00 00 90 2E E6 D8 41 02 00 00 
{71} normal block at 0x00000241D8E5FA40, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000241D8E5F450, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000241D8E5F9A0, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000241D8E5EF00, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000241D8E5F7C0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000241D8E5F950, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000241D8E5F2C0, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000241D8E5F270, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000241D8E5EF50, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000241D8E5EEB0, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra