Task 38610503

Name TYK2_A06_A07_r0_3-QUICO_ATM_OpenFF_TYK2-2-6-RND7024_0
Workunit 31563393
Created 15 Apr 2026, 10:33:06 UTC
Sent 15 Apr 2026, 10:33:11 UTC
Report deadline 20 Apr 2026, 10:33:11 UTC
Received 15 Apr 2026, 18:01:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618419
Run time 7 hours 27 min 12 sec
CPU time 6 hours 59 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,469.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.10 MB
Peak swap size 5.26 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
05:36:37 (19104): wrapper (7.9.26016): starting
05:36:37 (19104): 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
05:36:40 (19104): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:36:40 (19104): 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\2\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\2\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
13:00:36 (19104): C:/Windows/system32/cmd.exe exited; CPU time 25194.218750
13:00:36 (19104): 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: 481326395 bytes.
Dumping objects ->
{3835513} normal block at 0x00000249704FD490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x00000249704A4BB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x00000249704A4A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x00000249704A50F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x00000249704A4FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x0000024972023F20, 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) : {3835425} normal block at 0x000002497049D150, 8 bytes long.
 Data: <  xpI   > 00 00 78 70 49 02 00 00 
{3833961} normal block at 0x000002497049DE20, 8 bytes long.
 Data: <P&#217;HpI   > 50 D9 48 70 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024970492470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002497048E9B0, 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 0x00000249704A5760, 16 bytes long.
 Data: <XiJpI           > 58 69 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249704A5B70, 16 bytes long.
 Data: <0iJpI           > 30 69 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000249704A1AA0, 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 0x00000249704A5A80, 16 bytes long.
 Data: < iJpI           > 08 69 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000249704A6390, 16 bytes long.
 Data: <&#224;hJpI           > E0 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249704A56C0, 16 bytes long.
 Data: <&#184;hJpI           > B8 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000249704A5F80, 16 bytes long.
 Data: < hJpI           > 90 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249704A4F30, 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 0x00000249704A5A30, 16 bytes long.
 Data: <&#216; JpI           > D8 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000249704A1680, 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 0x00000249704A5850, 16 bytes long.
 Data: <&#176; JpI           > B0 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249704A5D00, 16 bytes long.
 Data: <  JpI           > 88 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249704A5F30, 16 bytes long.
 Data: <` JpI           > 60 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249704A5B20, 16 bytes long.
 Data: <8 JpI           > 38 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249704A6480, 16 bytes long.
 Data: <  JpI           > 10 0A 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249704A5670, 16 bytes long.
 Data: <&#232;	JpI           > E8 09 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000249704A1860, 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 0x00000249704A5DA0, 16 bytes long.
 Data: <&#192;	JpI           > C0 09 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249704A09C0, 320 bytes long.
 Data: <&#160;]JpI   ` JpI   > A0 5D 4A 70 49 02 00 00 60 18 4A 70 49 02 00 00 
{276} normal block at 0x00000249704A5CB0, 16 bytes long.
 Data: <phJpI           > 70 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249704A6070, 16 bytes long.
 Data: <HhJpI           > 48 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000249704A0BA0, 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 0x00000249704A62A0, 16 bytes long.
 Data: < hJpI           > 20 68 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249704A1980, 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 0x00000249704A5710, 16 bytes long.
 Data: <hgJpI           > 68 67 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000249704A6110, 16 bytes long.
 Data: <@gJpI           > 40 67 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000249704A6430, 16 bytes long.
 Data: < gJpI           > 18 67 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000249704A59E0, 16 bytes long.
 Data: <&#240;fJpI           > F0 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000249704A5D50, 16 bytes long.
 Data: <&#200;fJpI           > C8 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000249704A5EE0, 16 bytes long.
 Data: <&#160;fJpI           > A0 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000249704A5E40, 16 bytes long.
 Data: <&#192;NJpI           > C0 4E 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000249704A4EC0, 40 bytes long.
 Data: <@^JpI    ? rI   > 40 5E 4A 70 49 02 00 00 20 3F 02 72 49 02 00 00 
{262} normal block at 0x00000249704A5990, 16 bytes long.
 Data: < fJpI           > 80 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000249704A6020, 16 bytes long.
 Data: <XfJpI           > 58 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000249704A17A0, 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 0x00000249704A5940, 16 bytes long.
 Data: <0fJpI           > 30 66 4A 70 49 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000249704A6630, 992 bytes long.
 Data: <@YJpI   &#160; JpI   > 40 59 4A 70 49 02 00 00 A0 17 4A 70 49 02 00 00 
{94} normal block at 0x00000249704A1560, 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 0x000002497049DDD0, 16 bytes long.
 Data: <&#192;&#246;HpI           > C0 F6 48 70 49 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002497048F6C0, 40 bytes long.
 Data: <&#208;&#221;IpI   ` JpI   > D0 DD 49 70 49 02 00 00 60 15 4A 70 49 02 00 00 
{71} normal block at 0x000002497049DD80, 16 bytes long.
 Data: < &#234;n&#168;&#246;           > 80 EA 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002497049D510, 16 bytes long.
 Data: <@&#233;n&#168;&#246;           > 40 E9 6E A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002497049CFC0, 16 bytes long.
 Data: <&#248;Wk&#168;&#246;           > F8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002497049DAB0, 16 bytes long.
 Data: <&#216;Wk&#168;&#246;           > D8 57 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002497049D1F0, 16 bytes long.
 Data: <P k&#168;&#246;           > 50 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002497049D420, 16 bytes long.
 Data: <0 k&#168;&#246;           > 30 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002497049DA60, 16 bytes long.
 Data: <&#224; k&#168;&#246;           > E0 02 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002497049D970, 16 bytes long.
 Data: <  k&#168;&#246;           > 10 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002497049DD30, 16 bytes long.
 Data: <p k&#168;&#246;           > 70 04 6B A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002497049DB00, 16 bytes long.
 Data: < &#192;i&#168;&#246;           > 18 C0 69 A8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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