Task 38624474

Name TYK2_A12_A05_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND3919_1
Workunit 31568828
Created 23 Apr 2026, 1:34:56 UTC
Sent 23 Apr 2026, 1:35:06 UTC
Report deadline 28 Apr 2026, 1:35:06 UTC
Received 23 Apr 2026, 20:52:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609629
Run time 9 hours 44 min 11 sec
CPU time 9 hours 44 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,533.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.14 MB
Peak swap size 18.76 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
14:26:03 (17668): wrapper (7.9.26016): starting
14:26:03 (17668): 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
14:26:05 (17668): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:26:05 (17668): 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\21\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\21\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
23:51:53 (17668): C:/Windows/system32/cmd.exe exited; CPU time 35051.687500
23:51:53 (17668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 641043355 bytes.
Dumping objects ->
{3835309} normal block at 0x0000023C3A2479C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x0000023C3A247F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x0000023C3A248130, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x0000023C3A247A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000023C3A247950, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000023C3BFA3C40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000023C3C002D60, 180 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) : {3835220} normal block at 0x0000023C3A219870, 8 bytes long.
 Data: <   :<   > 00 00 16 3A 3C 02 00 00 
{3834574} normal block at 0x0000023C3C003300, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000023C3A219F00, 8 bytes long.
 Data: < : <<   > 10 3A 03 3C 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023C3A21F720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C3A20AA60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x0000023C3A224540, 16 bytes long.
 Data: < W":<           > 88 57 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C3A225350, 16 bytes long.
 Data: <`W":<           > 60 57 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C3A220000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000023C3A224FE0, 16 bytes long.
 Data: <8W":<           > 38 57 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023C3A224F40, 16 bytes long.
 Data: < W":<           > 10 57 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023C3A224EF0, 16 bytes long.
 Data: <&#232;V":<           > E8 56 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023C3A224E50, 16 bytes long.
 Data: <&#192;V":<           > C0 56 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C3A21EB60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000023C3A224D10, 16 bytes long.
 Data: <x&#216; :<           > 78 D8 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C3A220360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000023C3A224CC0, 16 bytes long.
 Data: <P&#216; :<           > 50 D8 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C3A2247C0, 16 bytes long.
 Data: <(&#216; :<           > 28 D8 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023C3A225170, 16 bytes long.
 Data: < &#216; :<           > 00 D8 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C3A224720, 16 bytes long.
 Data: <&#216;&#215; :<           > D8 D7 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023C3A224950, 16 bytes long.
 Data: <&#176;&#215; :<           > B0 D7 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C3A224B80, 16 bytes long.
 Data: < &#215; :<           > 88 D7 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C3A21FFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000023C3A224590, 16 bytes long.
 Data: <`&#215; :<           > 60 D7 20 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C3A20D760, 320 bytes long.
 Data: <&#144;E":<   &#160;&#255;!:<   > 90 45 22 3A 3C 02 00 00 A0 FF 21 3A 3C 02 00 00 
{269} normal block at 0x0000023C3A224C70, 16 bytes long.
 Data: <&#160;V":<           > A0 56 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C3A225210, 16 bytes long.
 Data: <xV":<           > 78 56 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C3A2205A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000023C3A2249F0, 16 bytes long.
 Data: <PV":<           > 50 56 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C3A21FB80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000023C3A2248B0, 16 bytes long.
 Data: < U":<           > 98 55 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023C3A224F90, 16 bytes long.
 Data: <pU":<           > 70 55 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023C3A224B30, 16 bytes long.
 Data: <HU":<           > 48 55 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C3A224BD0, 16 bytes long.
 Data: < U":<           > 20 55 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023C3A224A40, 16 bytes long.
 Data: <&#248;T":<           > F8 54 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023C3A2253F0, 16 bytes long.
 Data: <&#208;T":<           > D0 54 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023C3A224860, 16 bytes long.
 Data: <p&#231;!:<           > 70 E7 21 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023C3A21E770, 40 bytes long.
 Data: <`H":<   @<&#250;;<   > 60 48 22 3A 3C 02 00 00 40 3C FA 3B 3C 02 00 00 
{255} normal block at 0x0000023C3A224E00, 16 bytes long.
 Data: <&#176;T":<           > B0 54 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023C3A224AE0, 16 bytes long.
 Data: < T":<           > 88 54 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023C3A220480, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000023C3A224A90, 16 bytes long.
 Data: <`T":<           > 60 54 22 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023C3A225460, 992 bytes long.
 Data: <&#144;J":<   &#128; ":<   > 90 4A 22 3A 3C 02 00 00 80 04 22 3A 3C 02 00 00 
{87} normal block at 0x0000023C3A220120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x0000023C3A219CD0, 16 bytes long.
 Data: <&#240;&#234;!:<           > F0 EA 21 3A 3C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023C3A21EAF0, 40 bytes long.
 Data: <&#208;&#156;!:<     ":<   > D0 9C 21 3A 3C 02 00 00 20 01 22 3A 3C 02 00 00 
{64} normal block at 0x0000023C3A21A040, 16 bytes long.
 Data: <&#128;&#234;|W&#247;           > 80 EA 7C 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C3A21A680, 16 bytes long.
 Data: <@&#233;|W&#247;           > 40 E9 7C 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C3A21A4A0, 16 bytes long.
 Data: <&#248;WyW&#247;           > F8 57 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C3A21A540, 16 bytes long.
 Data: <&#216;WyW&#247;           > D8 57 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023C3A2197D0, 16 bytes long.
 Data: <P yW&#247;           > 50 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023C3A219AF0, 16 bytes long.
 Data: <0 yW&#247;           > 30 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023C3A2198C0, 16 bytes long.
 Data: <&#224; yW&#247;           > E0 02 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023C3A219F50, 16 bytes long.
 Data: <  yW&#247;           > 10 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023C3A219960, 16 bytes long.
 Data: <p yW&#247;           > 70 04 79 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023C3A219EB0, 16 bytes long.
 Data: < &#192;wW&#247;           > 18 C0 77 57 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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