Task 38607164

Name tnks2_A02_A26_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND3117_0
Workunit 31560816
Created 14 Apr 2026, 8:41:28 UTC
Sent 14 Apr 2026, 9:00:59 UTC
Report deadline 19 Apr 2026, 9:00:59 UTC
Received 14 Apr 2026, 14:19:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651090
Run time 3 hours 36 min 50 sec
CPU time 3 hours 36 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,343.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 611.39 MB
Peak swap size 24.67 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:34:36 (12476): wrapper (7.9.26016): starting
11:34:36 (12476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
11:34:37 (12476): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:34:37 (12476): 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\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 'C:\ProgramData\BOINC\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
14:55:49 (12476): C:/Windows/system32/cmd.exe exited; CPU time 13010.500000
14:55:49 (12476): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 243274569 bytes.
Dumping objects ->
{3835233} normal block at 0x0000025C6469D310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000025C6469CE40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000025C628B4AA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000025C628B4A30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000025C628B4B80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000025C646E3B40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000025C646FEBE0, 102 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) : {3835144} normal block at 0x0000025C628ADB30, 8 bytes long.
 Data: <  &#134;b\   > 00 00 86 62 5C 02 00 00 
{3834547} normal block at 0x0000025C646FE870, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x0000025C628AD310, 8 bytes long.
 Data: < &#217;&#137;b\   > 10 D9 89 62 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000025C628A1FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000025C6289F4D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000025C628B5C80, 16 bytes long.
 Data: <(i&#139;b\           > 28 69 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025C628B5B90, 16 bytes long.
 Data: < i&#139;b\           > 00 69 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025C628AFFC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000025C628B5960, 16 bytes long.
 Data: <&#216;h&#139;b\           > D8 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025C628B58C0, 16 bytes long.
 Data: <&#176;h&#139;b\           > B0 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025C628B5870, 16 bytes long.
 Data: < h&#139;b\           > 88 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C628B5820, 16 bytes long.
 Data: <`h&#139;b\           > 60 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025C628B4BF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000025C628B5780, 16 bytes long.
 Data: <&#248; &#138;b\           > F8 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C628AF540, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000025C628B5640, 16 bytes long.
 Data: <&#208; &#138;b\           > D0 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C628B64F0, 16 bytes long.
 Data: <&#168; &#138;b\           > A8 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C628B5F50, 16 bytes long.
 Data: <  &#138;b\           > 80 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C628B6270, 16 bytes long.
 Data: <X &#138;b\           > 58 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025C628B5E10, 16 bytes long.
 Data: <0 &#138;b\           > 30 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C628B6400, 16 bytes long.
 Data: <  &#138;b\           > 08 03 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025C628AFCC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000025C628B5FF0, 16 bytes long.
 Data: <&#224; &#138;b\           > E0 02 8A 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C628A02E0, 320 bytes long.
 Data: <&#240;_&#139;b\   &#192;&#252;&#138;b\   > F0 5F 8B 62 5C 02 00 00 C0 FC 8A 62 5C 02 00 00 
{280} normal block at 0x0000025C628B6040, 16 bytes long.
 Data: <@h&#139;b\           > 40 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C628B6540, 16 bytes long.
 Data: < h&#139;b\           > 18 68 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C628AFF60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000025C628B6310, 16 bytes long.
 Data: <&#240;g&#139;b\           > F0 67 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C628AFF00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000025C628B57D0, 16 bytes long.
 Data: <8g&#139;b\           > 38 67 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C628B5A00, 16 bytes long.
 Data: < g&#139;b\           > 10 67 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025C628B5910, 16 bytes long.
 Data: <&#232;f&#139;b\           > E8 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C628B59B0, 16 bytes long.
 Data: <&#192;f&#139;b\           > C0 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025C628B5BE0, 16 bytes long.
 Data: < f&#139;b\           > 98 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025C628B5DC0, 16 bytes long.
 Data: <pf&#139;b\           > 70 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025C628B6590, 16 bytes long.
 Data: <&#224;H&#139;b\           > E0 48 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C628B48E0, 40 bytes long.
 Data: < e&#139;b\   @;nd\   > 90 65 8B 62 5C 02 00 00 40 3B 6E 64 5C 02 00 00 
{266} normal block at 0x0000025C628B5AA0, 16 bytes long.
 Data: <Pf&#139;b\           > 50 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025C628B6220, 16 bytes long.
 Data: <(f&#139;b\           > 28 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025C628AFBA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000025C628B6450, 16 bytes long.
 Data: < f&#139;b\           > 00 66 8B 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025C628B6600, 992 bytes long.
 Data: <Pd&#139;b\   &#160;&#251;&#138;b\   > 50 64 8B 62 5C 02 00 00 A0 FB 8A 62 5C 02 00 00 
{98} normal block at 0x0000025C628AF720, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000025C628ADAE0, 16 bytes long.
 Data: < &#240;&#137;b\           > 80 F0 89 62 5C 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000025C6289F080, 40 bytes long.
 Data: <&#224;&#218;&#138;b\    &#247;&#138;b\   > E0 DA 8A 62 5C 02 00 00 20 F7 8A 62 5C 02 00 00 
{75} normal block at 0x0000025C628AD9F0, 16 bytes long.
 Data: < &#234;&#146; &#247;           > 80 EA 92 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025C628AE080, 16 bytes long.
 Data: <@&#233;&#146; &#247;           > 40 E9 92 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025C628ADA90, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025C628ADCC0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025C628ADD10, 16 bytes long.
 Data: <P   &#247;           > 50 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025C628AD270, 16 bytes long.
 Data: <0   &#247;           > 30 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025C628ADE00, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025C628ADEF0, 16 bytes long.
 Data: <    &#247;           > 10 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C628ADD60, 16 bytes long.
 Data: <p   &#247;           > 70 04 8F 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C628AD400, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 8D 06 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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