Task 38611043

Name tnks2_A27_A05_r0_5-QUICO_ATM_GAFF2_NAGL_TNKS2-2-6-RND1184_1
Workunit 31561946
Created 15 Apr 2026, 15:21:42 UTC
Sent 15 Apr 2026, 15:21:54 UTC
Report deadline 20 Apr 2026, 15:21:54 UTC
Received 16 Apr 2026, 9:58:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651994
Run time 3 hours 54 min 7 sec
CPU time 3 hours 54 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 545.95 MB
Peak swap size 12.77 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:42:37 (18220): wrapper (7.9.26016): starting
07:42:37 (18220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
07:42:38 (18220): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:42:38 (18220): 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:\Boinc\004\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:\Boinc\004\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
11:55:39 (18220): C:/Windows/system32/cmd.exe exited; CPU time 14047.796875
11:55:39 (18220): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 496738921 bytes.
Dumping objects ->
{3835556} normal block at 0x000001A03B264D40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835545} normal block at 0x000001A03D031B90, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x000001A03D030F30, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x000001A03D0310B0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x000001A03D0321F0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x000001A03B264BF0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x000001A03B2C9B90, 140 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) : {3835467} normal block at 0x000001A03B25D140, 8 bytes long.
 Data: <   ;&#160;   > 00 00 1F 3B A0 01 00 00 
{3834691} normal block at 0x000001A03B2CA6F0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001A03B25D0F0, 8 bytes long.
 Data: < &#215;$;&#160;   > 10 D7 24 3B A0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A03B250EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A03B251BF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A03B265F10, 16 bytes long.
 Data: < f&;&#160;           > 18 66 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A03B265790, 16 bytes long.
 Data: <&#240;e&;&#160;           > F0 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A03B260D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A03B266280, 16 bytes long.
 Data: <&#200;e&;&#160;           > C8 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A03B266230, 16 bytes long.
 Data: <&#160;e&;&#160;           > A0 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A03B265CE0, 16 bytes long.
 Data: <xe&;&#160;           > 78 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A03B2661E0, 16 bytes long.
 Data: <Pe&;&#160;           > 50 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A03B264AA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A03B265C40, 16 bytes long.
 Data: <H %;&#160;           > 48 07 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A03B260B00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A03B265B00, 16 bytes long.
 Data: <  %;&#160;           > 20 07 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A03B2659C0, 16 bytes long.
 Data: <&#248; %;&#160;           > F8 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A03B265A60, 16 bytes long.
 Data: <&#208; %;&#160;           > D0 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A03B266140, 16 bytes long.
 Data: <&#168; %;&#160;           > A8 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A03B266190, 16 bytes long.
 Data: <  %;&#160;           > 80 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A03B265510, 16 bytes long.
 Data: <X %;&#160;           > 58 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A03B260AA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A03B265970, 16 bytes long.
 Data: <0 %;&#160;           > 30 06 25 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A03B250630, 320 bytes long.
 Data: <pY&;&#160;   &#160; &;&#160;   > 70 59 26 3B A0 01 00 00 A0 0A 26 3B A0 01 00 00 
{277} normal block at 0x000001A03B266050, 16 bytes long.
 Data: <0e&;&#160;           > 30 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A03B2654C0, 16 bytes long.
 Data: < e&;&#160;           > 08 65 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A03B261280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A03B265EC0, 16 bytes long.
 Data: <&#224;d&;&#160;           > E0 64 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A03B2609E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A03B265FB0, 16 bytes long.
 Data: <(d&;&#160;           > 28 64 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A03B265920, 16 bytes long.
 Data: < d&;&#160;           > 00 64 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A03B265420, 16 bytes long.
 Data: <&#216;c&;&#160;           > D8 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A03B265D30, 16 bytes long.
 Data: <&#176;c&;&#160;           > B0 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A03B266000, 16 bytes long.
 Data: < c&;&#160;           > 88 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A03B2658D0, 16 bytes long.
 Data: <`c&;&#160;           > 60 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A03B2655B0, 16 bytes long.
 Data: < G&;&#160;           > 90 47 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A03B264790, 40 bytes long.
 Data: <&#176;U&;&#160;   &#240;K&;&#160;   > B0 55 26 3B A0 01 00 00 F0 4B 26 3B A0 01 00 00 
{263} normal block at 0x000001A03B265AB0, 16 bytes long.
 Data: <@c&;&#160;           > 40 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A03B2660F0, 16 bytes long.
 Data: < c&;&#160;           > 18 63 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A03B260E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A03B265E70, 16 bytes long.
 Data: <&#240;b&;&#160;           > F0 62 26 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A03B2662F0, 992 bytes long.
 Data: <p^&;&#160;   ` &;&#160;   > 70 5E 26 3B A0 01 00 00 60 0E 26 3B A0 01 00 00 
{95} normal block at 0x000001A03B261640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A03B25D280, 16 bytes long.
 Data: <P&#238;$;&#160;           > 50 EE 24 3B A0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A03B24EE50, 40 bytes long.
 Data: < &#210;%;&#160;   @ &;&#160;   > 80 D2 25 3B A0 01 00 00 40 16 26 3B A0 01 00 00 
{72} normal block at 0x000001A03B25D050, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 0B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A03B25D550, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 0B 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A03B25DE60, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A03B25DDC0, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A03B25D000, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A03B25D870, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A03B25D190, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A03B25DBE0, 16 bytes long.
 Data: <   Q&#247;           > 10 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A03B25D0A0, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 08 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A03B25CF10, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 06 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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