Task 38600084

Name TYK2_A08_A09_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-3-5-RND0228_0
Workunit 31554873
Created 8 Apr 2026, 23:58:44 UTC
Sent 8 Apr 2026, 23:58:48 UTC
Report deadline 13 Apr 2026, 23:58:48 UTC
Received 9 Apr 2026, 4:22:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 4 hours 24 min 9 sec
CPU time 4 hours 30 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.13 MB
Peak swap size 25.06 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:24:21 (30476): wrapper (7.9.26016): starting
07:24:21 (30476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
07:24:22 (30476): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:24:22 (30476): 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\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\BOINC\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:22:36 (30476): C:/Windows/system32/cmd.exe exited; CPU time 16259.937500
11:22:36 (30476): 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: 174891863 bytes.
Dumping objects ->
{3835337} normal block at 0x000001DC1E7175B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001DC1E716CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000001DC1E7166D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000001DC1E7171C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001DC1E716970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000001DC204F30E0, 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) : {3835249} normal block at 0x000001DC1E6F2970, 8 bytes long.
 Data: <  ` &#220;   > 00 00 60 1E DC 01 00 00 
{3833957} normal block at 0x000001DC1E6F28D0, 8 bytes long.
 Data: <&#208;&#139;q &#220;   > D0 8B 71 1E DC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001DC1E6F2F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC1E6DB330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001DC1E6E8080, 16 bytes long.
 Data: < Eo &#220;           > 08 45 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC1E6E8030, 16 bytes long.
 Data: <&#224;Do &#220;           > E0 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC1E6ED820, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001DC1E6E7F40, 16 bytes long.
 Data: <&#184;Do &#220;           > B8 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC1E6E8940, 16 bytes long.
 Data: < Do &#220;           > 90 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DC1E6E8850, 16 bytes long.
 Data: <hDo &#220;           > 68 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DC1E6E7E00, 16 bytes long.
 Data: <@Do &#220;           > 40 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC1E6EE7B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001DC1E6E87B0, 16 bytes long.
 Data: < ?o &#220;           > 18 3F 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC1E6ED7C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001DC1E6E8710, 16 bytes long.
 Data: <&#240;>o &#220;           > F0 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC1E6E89E0, 16 bytes long.
 Data: <&#200;>o &#220;           > C8 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DC1E6E8B70, 16 bytes long.
 Data: <&#160;>o &#220;           > A0 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC1E6E86C0, 16 bytes long.
 Data: <x>o &#220;           > 78 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DC1E6F26A0, 16 bytes long.
 Data: <P>o &#220;           > 50 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC1E6F2650, 16 bytes long.
 Data: <(>o &#220;           > 28 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC1E6ECAA0, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x000001DC1E6F2600, 16 bytes long.
 Data: < >o &#220;           > 00 3E 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC1E6F3E00, 320 bytes long.
 Data: < &o &#220;   &#160;&#202;n &#220;   > 00 26 6F 1E DC 01 00 00 A0 CA 6E 1E DC 01 00 00 
{274} normal block at 0x000001DC1E6F27E0, 16 bytes long.
 Data: < Do &#220;           > 20 44 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC1E6F2D30, 16 bytes long.
 Data: <&#248;Co &#220;           > F8 43 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC1E6ED280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001DC1E6F2CE0, 16 bytes long.
 Data: <&#208;Co &#220;           > D0 43 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC1E6ED040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001DC1E6F2C90, 16 bytes long.
 Data: < Co &#220;           > 18 43 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DC1E6F2C40, 16 bytes long.
 Data: <&#240;Bo &#220;           > F0 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC1E6F2B50, 16 bytes long.
 Data: <&#200;Bo &#220;           > C8 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC1E6F2B00, 16 bytes long.
 Data: <&#160;Bo &#220;           > A0 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DC1E6F29C0, 16 bytes long.
 Data: <xBo &#220;           > 78 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC1E6F2740, 16 bytes long.
 Data: <PBo &#220;           > 50 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DC1E6F26F0, 16 bytes long.
 Data: <&#176;&#238;n &#220;           > B0 EE 6E 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC1E6EEEB0, 40 bytes long.
 Data: <&#240;&o &#220;   &#224;0O &#220;   > F0 26 6F 1E DC 01 00 00 E0 30 4F 20 DC 01 00 00 
{260} normal block at 0x000001DC1E6F2920, 16 bytes long.
 Data: <0Bo &#220;           > 30 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DC1E6F2880, 16 bytes long.
 Data: < Bo &#220;           > 08 42 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DC1E6ED220, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001DC1E6F2790, 16 bytes long.
 Data: <&#224;Ao &#220;           > E0 41 6F 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DC1E6F41E0, 992 bytes long.
 Data: < 'o &#220;    &#210;n &#220;   > 90 27 6F 1E DC 01 00 00 20 D2 6E 1E DC 01 00 00 
{92} normal block at 0x000001DC1E6ECC80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001DC1E6E7F90, 16 bytes long.
 Data: < &#232;n &#220;           > 20 E8 6E 1E DC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001DC1E6EE820, 40 bytes long.
 Data: <  n &#220;    &#204;n &#220;   > 90 7F 6E 1E DC 01 00 00 80 CC 6E 1E DC 01 00 00 
{69} normal block at 0x000001DC1E6E8260, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC1E6E8170, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC1E6E8C10, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC1E6E7EF0, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC1E6E8760, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC1E6E8670, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC1E6E88F0, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DC1E6E8B20, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DC1E6E7EA0, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DC1E6E85D0, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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