Task 38624004

Name TYK2_A04_A02_r0_5-QUICO_ATM_OpenFF_TYK2-5-6-RND2072_0
Workunit 31574526
Created 22 Apr 2026, 7:53:38 UTC
Sent 22 Apr 2026, 7:53:42 UTC
Report deadline 27 Apr 2026, 7:53:42 UTC
Received 22 Apr 2026, 13:18:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637469
Run time 2 hours 38 min 48 sec
CPU time 2 hours 38 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,520.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 655.22 MB
Peak swap size 10.02 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
12:40:25 (34972): wrapper (7.9.26016): starting
12:40:25 (34972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
12:40:26 (34972): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:40:26 (34972): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
15:17:52 (34972): C:/Windows/system32/cmd.exe exited; CPU time 9528.171875
15:17:52 (34972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 189461689 bytes.
Dumping objects ->
{3835638} normal block at 0x000001992954A430, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x000001992954A190, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000019927775FF0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000019927775F80, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000019927775F10, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x00000199295A5760, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x00000199295BA2C0, 195 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) : {3835549} normal block at 0x0000019927772AE0, 8 bytes long.
 Data: <  &#209;'    > 00 00 D1 27 99 01 00 00 
{3834728} normal block at 0x00000199295BA6C0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000019927776850, 8 bytes long.
 Data: <P&#218;&#132;'    > 50 DA 84 27 99 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000019927762210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001992775E8B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000199277729A0, 16 bytes long.
 Data: < nw'            > 88 6E 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019927772DB0, 16 bytes long.
 Data: <`nw'            > 60 6E 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001992776FC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000019927772F90, 16 bytes long.
 Data: <8nw'            > 38 6E 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019927772F40, 16 bytes long.
 Data: < nw'            > 10 6E 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019927772A40, 16 bytes long.
 Data: <&#232;mw'            > E8 6D 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019927772EA0, 16 bytes long.
 Data: <&#192;mw'            > C0 6D 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000199277760D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000019927772C20, 16 bytes long.
 Data: <h v'            > 68 02 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000199277702C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000019927772D60, 16 bytes long.
 Data: <@ v'            > 40 02 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019927772A90, 16 bytes long.
 Data: <  v'            > 18 02 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019927772B80, 16 bytes long.
 Data: <&#240; v'            > F0 01 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019927772D10, 16 bytes long.
 Data: <&#200; v'            > C8 01 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000199277765D0, 16 bytes long.
 Data: <&#160; v'            > A0 01 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019927776580, 16 bytes long.
 Data: <x v'            > 78 01 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001992776F960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000019927776530, 16 bytes long.
 Data: <P v'            > 50 01 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019927760150, 320 bytes long.
 Data: <0ew'    `&#249;v'    > 30 65 77 27 99 01 00 00 60 F9 76 27 99 01 00 00 
{272} normal block at 0x00000199277764E0, 16 bytes long.
 Data: <&#160;mw'            > A0 6D 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019927776490, 16 bytes long.
 Data: <xmw'            > 78 6D 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001992776FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000199277763A0, 16 bytes long.
 Data: <Pmw'            > 50 6D 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001992776FAE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000199277766C0, 16 bytes long.
 Data: < lw'            > 98 6C 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000199277763F0, 16 bytes long.
 Data: <plw'            > 70 6C 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019927776800, 16 bytes long.
 Data: <Hlw'            > 48 6C 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019927776AD0, 16 bytes long.
 Data: < lw'            > 20 6C 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019927776A80, 16 bytes long.
 Data: <&#248;kw'            > F8 6B 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019927776A30, 16 bytes long.
 Data: <&#208;kw'            > D0 6B 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000199277767B0, 16 bytes long.
 Data: < bw'            > 90 62 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019927776290, 40 bytes long.
 Data: <&#176;gw'    `WZ)    > B0 67 77 27 99 01 00 00 60 57 5A 29 99 01 00 00 
{258} normal block at 0x0000019927776990, 16 bytes long.
 Data: <&#176;kw'            > B0 6B 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019927776760, 16 bytes long.
 Data: < kw'            > 88 6B 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019927770200, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000199277768F0, 16 bytes long.
 Data: <`kw'            > 60 6B 77 27 99 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000019927776B60, 992 bytes long.
 Data: <&#240;hw'      w'    > F0 68 77 27 99 01 00 00 00 02 77 27 99 01 00 00 
{90} normal block at 0x0000019927770140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000019927772E00, 16 bytes long.
 Data: <  v'            > 80 12 76 27 99 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000019927761280, 40 bytes long.
 Data: < .w'    @ w'    > 00 2E 77 27 99 01 00 00 40 01 77 27 99 01 00 00 
{67} normal block at 0x000001992776E210, 16 bytes long.
 Data: < &#234; &#158;&#247;           > 80 EA 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001992776DF90, 16 bytes long.
 Data: <@&#233; &#158;&#247;           > 40 E9 1C 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001992776E300, 16 bytes long.
 Data: <&#248;W &#158;&#247;           > F8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001992776DEF0, 16 bytes long.
 Data: <&#216;W &#158;&#247;           > D8 57 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001992776DEA0, 16 bytes long.
 Data: <P  &#158;&#247;           > 50 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001992776E4E0, 16 bytes long.
 Data: <0  &#158;&#247;           > 30 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001992776E120, 16 bytes long.
 Data: <&#224;  &#158;&#247;           > E0 02 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001992776E0D0, 16 bytes long.
 Data: <   &#158;&#247;           > 10 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001992776E440, 16 bytes long.
 Data: <p  &#158;&#247;           > 70 04 19 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001992776E2B0, 16 bytes long.
 Data: < &#192; &#158;&#247;           > 18 C0 17 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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