Task 38612993

Name TYK2_A04_A05_r0_4-QUICO_ATM_OpenFF_TYK2-1-6-RND6938_0
Workunit 31565543
Created 16 Apr 2026, 14:32:43 UTC
Sent 16 Apr 2026, 14:32:51 UTC
Report deadline 21 Apr 2026, 14:32:51 UTC
Received 16 Apr 2026, 18:47:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651855
Run time 4 hours 13 min 47 sec
CPU time 3 hours 38 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,773.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 712.57 MB
Peak swap size 19.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:34:10 (8976): wrapper (7.9.26016): starting
16:34:10 (8976): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
16:34:12 (8976): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:34:12 (8976): 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\1\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\1\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
20:46:45 (8976): C:/Windows/system32/cmd.exe exited; CPU time 13111.703125
20:46:45 (8976): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 162692049 bytes.
Dumping objects ->
{3835226} normal block at 0x0000000000573200, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000000000573190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x0000000000572E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835193} normal block at 0x0000000000573120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000000000572DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835151} normal block at 0x000000000260A480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000000000237DD00, 140 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) : {3835137} normal block at 0x000000000056C450, 8 bytes long.
 Data: <  S     > 00 00 53 00 00 00 00 00 
{3834535} normal block at 0x000000000237DEA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000000000056CFE0, 8 bytes long.
 Data: <&#176;&#234;7     > B0 EA 37 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000000000565200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000565EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000000000571AA0, 16 bytes long.
 Data: < +W             > 08 2B 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000572450, 16 bytes long.
 Data: <&#224;*W             > E0 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000570840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000000000571E10, 16 bytes long.
 Data: <&#184;*W             > B8 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000571A50, 16 bytes long.
 Data: < *W             > 90 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000572360, 16 bytes long.
 Data: <h*W             > 68 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005722C0, 16 bytes long.
 Data: <@*W             > 40 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000572E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000000000572270, 16 bytes long.
 Data: < &#193;V             > 88 C1 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000570F00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000000000571D20, 16 bytes long.
 Data: <`&#193;V             > 60 C1 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000572720, 16 bytes long.
 Data: <8&#193;V             > 38 C1 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005726D0, 16 bytes long.
 Data: < &#193;V             > 10 C1 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000572220, 16 bytes long.
 Data: <&#232;&#192;V             > E8 C0 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000571DC0, 16 bytes long.
 Data: <&#192;&#192;V             > C0 C0 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000005724A0, 16 bytes long.
 Data: < &#192;V             > 98 C0 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000570A80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000000005721D0, 16 bytes long.
 Data: <p&#192;V             > 70 C0 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000000000056C070, 320 bytes long.
 Data: <&#208;!W       W     > D0 21 57 00 00 00 00 00 80 0A 57 00 00 00 00 00 
{267} normal block at 0x0000000000571D70, 16 bytes long.
 Data: < *W             > 20 2A 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000571F00, 16 bytes long.
 Data: <&#248;)W             > F8 29 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000570D20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000000000571C80, 16 bytes long.
 Data: <&#208;)W             > D0 29 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000570720, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000000000571C30, 16 bytes long.
 Data: < )W             > 18 29 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000571AF0, 16 bytes long.
 Data: <&#240;(W             > F0 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000571870, 16 bytes long.
 Data: <&#200;(W             > C8 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000571CD0, 16 bytes long.
 Data: <&#160;(W             > A0 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000572180, 16 bytes long.
 Data: <x(W             > 78 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000571BE0, 16 bytes long.
 Data: <P(W             > 50 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000572400, 16 bytes long.
 Data: < &#206;U             > 90 CE 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000000000055CE90, 40 bytes long.
 Data: < $W      &#164;`     > 00 24 57 00 00 00 00 00 80 A4 60 02 00 00 00 00 
{253} normal block at 0x0000000000572310, 16 bytes long.
 Data: <0(W             > 30 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000571B90, 16 bytes long.
 Data: < (W             > 08 28 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000000005714A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000000005720E0, 16 bytes long.
 Data: <&#224;'W             > E0 27 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000000005727E0, 992 bytes long.
 Data: <&#224; W     &#160; W     > E0 20 57 00 00 00 00 00 A0 14 57 00 00 00 00 00 
{85} normal block at 0x0000000000571140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000000000056C540, 16 bytes long.
 Data: <&#160;&#194;U             > A0 C2 55 00 00 00 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000000000055C2A0, 40 bytes long.
 Data: <@&#197;V     @ W     > 40 C5 56 00 00 00 00 00 40 11 57 00 00 00 00 00 
{62} normal block at 0x000000000056CF90, 16 bytes long.
 Data: < &#234;&#229;W&#247;           > 80 EA E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000056C7C0, 16 bytes long.
 Data: <@&#233;&#229;W&#247;           > 40 E9 E5 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000056CC20, 16 bytes long.
 Data: <&#248;W&#226;W&#247;           > F8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000056C810, 16 bytes long.
 Data: <&#216;W&#226;W&#247;           > D8 57 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000056C9F0, 16 bytes long.
 Data: <P &#226;W&#247;           > 50 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000056C9A0, 16 bytes long.
 Data: <0 &#226;W&#247;           > 30 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000056C720, 16 bytes long.
 Data: <&#224; &#226;W&#247;           > E0 02 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000000000056C310, 16 bytes long.
 Data: <  &#226;W&#247;           > 10 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000000000056C6D0, 16 bytes long.
 Data: <p &#226;W&#247;           > 70 04 E2 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000000000056C590, 16 bytes long.
 Data: < &#192;&#224;W&#247;           > 18 C0 E0 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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