Task 38602247

Name TYK2_A03_A04_r0_1-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND0022_0
Workunit 31556686
Created 9 Apr 2026, 23:18:32 UTC
Sent 9 Apr 2026, 23:18:46 UTC
Report deadline 14 Apr 2026, 23:18:46 UTC
Received 10 Apr 2026, 12:47:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650089
Run time 7 hours 4 min
CPU time 7 hours 4 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,744.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.04 MB
Peak swap size 24.93 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:59:19 (33744): wrapper (7.9.26016): starting
07:59:19 (33744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
07:59:20 (33744): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:59:20 (33744): 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\3\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\3\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
14:47:34 (33744): C:/Windows/system32/cmd.exe exited; CPU time 25440.515625
14:47:34 (33744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 780773666 bytes.
Dumping objects ->
{3835550} normal block at 0x0000022F95AEC510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835539} normal block at 0x0000022F95AEBEF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835528} normal block at 0x0000022F95AC71E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835517} normal block at 0x0000022F95AC7170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000022F95AC7720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835475} normal block at 0x0000022F978A75B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835464} normal block at 0x0000022F978BF710, 85 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) : {3835461} normal block at 0x0000022F95ABD2D0, 8 bytes long.
 Data: <  r&#151;/   > 00 00 72 97 2F 02 00 00 
{3834682} normal block at 0x0000022F978BF030, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000022F95ABD230, 8 bytes long.
 Data: <pk &#151;/   > 70 6B 90 97 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000022F95AB10B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022F95AB1FB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000022F95AC8390, 16 bytes long.
 Data: < &#139;&#172;&#149;/           > 88 8B AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022F95AC7C60, 16 bytes long.
 Data: <`&#139;&#172;&#149;/           > 60 8B AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F95AC0BE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000022F95AC7FD0, 16 bytes long.
 Data: <8&#139;&#172;&#149;/           > 38 8B AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F95AC7B20, 16 bytes long.
 Data: < &#139;&#172;&#149;/           > 10 8B AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F95AC8610, 16 bytes long.
 Data: <&#232;&#138;&#172;&#149;/           > E8 8A AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022F95AC7940, 16 bytes long.
 Data: <&#192;&#138;&#172;&#149;/           > C0 8A AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F95AC7410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000022F95AC85C0, 16 bytes long.
 Data: <8&#183;&#170;&#149;/           > 38 B7 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F95AC1060, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000022F95AC7B70, 16 bytes long.
 Data: < &#183;&#170;&#149;/           > 10 B7 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F95AC7A80, 16 bytes long.
 Data: <&#232;&#182;&#170;&#149;/           > E8 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022F95AC8340, 16 bytes long.
 Data: <&#192;&#182;&#170;&#149;/           > C0 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022F95AC7EE0, 16 bytes long.
 Data: < &#182;&#170;&#149;/           > 98 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F95AC7F80, 16 bytes long.
 Data: <p&#182;&#170;&#149;/           > 70 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F95AC8570, 16 bytes long.
 Data: <H&#182;&#170;&#149;/           > 48 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F95AC1600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000022F95AC82F0, 16 bytes long.
 Data: < &#182;&#170;&#149;/           > 20 B6 AA 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F95AAB620, 320 bytes long.
 Data: <&#240;&#130;&#172;&#149;/     &#172;&#149;/   > F0 82 AC 95 2F 02 00 00 00 16 AC 95 2F 02 00 00 
{273} normal block at 0x0000022F95AC79E0, 16 bytes long.
 Data: <&#160;&#138;&#172;&#149;/           > A0 8A AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022F95AC8070, 16 bytes long.
 Data: <x&#138;&#172;&#149;/           > 78 8A AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F95AC0F40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000022F95AC83E0, 16 bytes long.
 Data: <P&#138;&#172;&#149;/           > 50 8A AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F95AC1660, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000022F95AC7F30, 16 bytes long.
 Data: < &#137;&#172;&#149;/           > 98 89 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022F95AC8520, 16 bytes long.
 Data: <p&#137;&#172;&#149;/           > 70 89 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F95AC82A0, 16 bytes long.
 Data: <H&#137;&#172;&#149;/           > 48 89 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022F95AC84D0, 16 bytes long.
 Data: < &#137;&#172;&#149;/           > 20 89 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F95AC8200, 16 bytes long.
 Data: <&#248; &#172;&#149;/           > F8 88 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F95AC7990, 16 bytes long.
 Data: <&#208; &#172;&#149;/           > D0 88 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F95AC8110, 16 bytes long.
 Data: <@v&#172;&#149;/           > 40 76 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F95AC7640, 40 bytes long.
 Data: <  &#172;&#149;/   &#176;u&#138;&#151;/   > 10 81 AC 95 2F 02 00 00 B0 75 8A 97 2F 02 00 00 
{259} normal block at 0x0000022F95AC81B0, 16 bytes long.
 Data: <&#176; &#172;&#149;/           > B0 88 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F95AC7CB0, 16 bytes long.
 Data: <  &#172;&#149;/           > 88 88 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022F95AC1300, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000022F95AC87A0, 16 bytes long.
 Data: <` &#172;&#149;/           > 60 88 AC 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022F95AC8860, 992 bytes long.
 Data: <&#160;&#135;&#172;&#149;/     &#172;&#149;/   > A0 87 AC 95 2F 02 00 00 00 13 AC 95 2F 02 00 00 
{91} normal block at 0x0000022F95AC1120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000022F95ABDAF0, 16 bytes long.
 Data: <&#208; &#171;&#149;/           > D0 0A AB 95 2F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000022F95AB0AD0, 40 bytes long.
 Data: <&#240;&#218;&#171;&#149;/     &#172;&#149;/   > F0 DA AB 95 2F 02 00 00 20 11 AC 95 2F 02 00 00 
{68} normal block at 0x0000022F95ABDA50, 16 bytes long.
 Data: < &#234;&#162;&#168;&#247;           > 80 EA A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022F95ABDD70, 16 bytes long.
 Data: <@&#233;&#162;&#168;&#247;           > 40 E9 A2 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022F95ABD460, 16 bytes long.
 Data: <&#248;W&#159;&#168;&#247;           > F8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022F95ABDDC0, 16 bytes long.
 Data: <&#216;W&#159;&#168;&#247;           > D8 57 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F95ABD5F0, 16 bytes long.
 Data: <P &#159;&#168;&#247;           > 50 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F95ABD960, 16 bytes long.
 Data: <0 &#159;&#168;&#247;           > 30 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F95ABD640, 16 bytes long.
 Data: <&#224; &#159;&#168;&#247;           > E0 02 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F95ABD4B0, 16 bytes long.
 Data: <  &#159;&#168;&#247;           > 10 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F95ABDA00, 16 bytes long.
 Data: <p &#159;&#168;&#247;           > 70 04 9F A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F95ABD280, 16 bytes long.
 Data: < &#192; &#168;&#247;           > 18 C0 9D A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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