Task 38607717

Name tnks2_A15_A17_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-3-6-RND1271_0
Workunit 31561164
Created 14 Apr 2026, 13:04:38 UTC
Sent 14 Apr 2026, 13:04:44 UTC
Report deadline 19 Apr 2026, 13:04:44 UTC
Received 14 Apr 2026, 23:03:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 3 hours 33 min 45 sec
CPU time 3 hours 27 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,934.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 538.52 MB
Peak swap size 3.64 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:31:01 (29488): wrapper (7.9.26016): starting
21:31:01 (29488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A17_0.pdb
QB_A15_A17_0.xml
QB_A15_A17.inpcrd
QB_A15_A17_input.yaml
QB_A15_A17.pdb
QB_A15_A17.prmtop
QB_A15_A17_sys.xml
run.bat
run.sh
21:31:03 (29488): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:31:03 (29488): 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 'D:\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 'D:\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
01:03:31 (29488): C:/Windows/system32/cmd.exe exited; CPU time 12436.828125
01:03:31 (29488): 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: 286337829 bytes.
Dumping objects ->
{3835489} normal block at 0x0000015378041480, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x00000153780415D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x00000153780413A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835456} normal block at 0x0000015378040B50, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835445} normal block at 0x0000015378040D80, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835414} normal block at 0x00000153766B7930, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835401} normal block at 0x0000015376694AC0, 8 bytes long.
 Data: <  evS   > 00 00 65 76 53 01 00 00 
{3833967} normal block at 0x0000015376694DE0, 8 bytes long.
 Data: <p&#229; xS   > 70 E5 04 78 53 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000153766933F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001537667ED80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x00000153766945C0, 16 bytes long.
 Data: <hWivS           > 68 57 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015376694570, 16 bytes long.
 Data: <@WivS           > 40 57 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001537668DA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000015376694520, 16 bytes long.
 Data: < WivS           > 18 57 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015376694ED0, 16 bytes long.
 Data: <&#240;VivS           > F0 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015376695380, 16 bytes long.
 Data: <&#200;VivS           > C8 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015376694CA0, 16 bytes long.
 Data: <&#160;VivS           > A0 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001537668EC00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000015376694890, 16 bytes long.
 Data: <8igvS           > 38 69 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001537668E0A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000015376694D40, 16 bytes long.
 Data: < igvS           > 10 69 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015376694840, 16 bytes long.
 Data: <&#232;hgvS           > E8 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015376695330, 16 bytes long.
 Data: <&#192;hgvS           > C0 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000153766944D0, 16 bytes long.
 Data: < hgvS           > 98 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000015376694A70, 16 bytes long.
 Data: <phgvS           > 70 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015376695240, 16 bytes long.
 Data: <HhgvS           > 48 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001537668D620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000015376695100, 16 bytes long.
 Data: < hgvS           > 20 68 67 76 53 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015376676820, 320 bytes long.
 Data: < QivS    &#214;hvS   > 00 51 69 76 53 01 00 00 20 D6 68 76 53 01 00 00 
{279} normal block at 0x00000153766953D0, 16 bytes long.
 Data: < VivS           > 80 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015376694E80, 16 bytes long.
 Data: <XVivS           > 58 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001537668DFE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000015376694D90, 16 bytes long.
 Data: <0VivS           > 30 56 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001537668E400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x00000153766952E0, 16 bytes long.
 Data: <xUivS           > 78 55 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015376694FC0, 16 bytes long.
 Data: <PUivS           > 50 55 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015376694930, 16 bytes long.
 Data: <(UivS           > 28 55 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015376695290, 16 bytes long.
 Data: < UivS           > 00 55 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000153766950B0, 16 bytes long.
 Data: <&#216;TivS           > D8 54 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015376694A20, 16 bytes long.
 Data: <&#176;TivS           > B0 54 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000153766951F0, 16 bytes long.
 Data: <&#240;&#232;hvS           > F0 E8 68 76 53 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001537668E8F0, 40 bytes long.
 Data: <&#240;QivS   0ykvS   > F0 51 69 76 53 01 00 00 30 79 6B 76 53 01 00 00 
{265} normal block at 0x0000015376694C00, 16 bytes long.
 Data: < TivS           > 90 54 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015376694B60, 16 bytes long.
 Data: <hTivS           > 68 54 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001537668D9E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000015376695060, 16 bytes long.
 Data: <@TivS           > 40 54 69 76 53 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015376695440, 992 bytes long.
 Data: <`PivS   &#224;&#217;hvS   > 60 50 69 76 53 01 00 00 E0 D9 68 76 53 01 00 00 
{97} normal block at 0x000001537668DB60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000015376689310, 16 bytes long.
 Data: < &#232;hvS           > 80 E8 68 76 53 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001537668E880, 40 bytes long.
 Data: < &#147;hvS   `&#219;hvS   > 10 93 68 76 53 01 00 00 60 DB 68 76 53 01 00 00 
{74} normal block at 0x0000015376689680, 16 bytes long.
 Data: < &#234;@&#150;&#246;           > 80 EA 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015376688D20, 16 bytes long.
 Data: <@&#233;@&#150;&#246;           > 40 E9 40 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015376688FA0, 16 bytes long.
 Data: <&#248;W=&#150;&#246;           > F8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015376689630, 16 bytes long.
 Data: <&#216;W=&#150;&#246;           > D8 57 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015376689360, 16 bytes long.
 Data: <P =&#150;&#246;           > 50 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000153766895E0, 16 bytes long.
 Data: <0 =&#150;&#246;           > 30 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015376688910, 16 bytes long.
 Data: <&#224; =&#150;&#246;           > E0 02 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000015376689180, 16 bytes long.
 Data: <  =&#150;&#246;           > 10 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015376688B40, 16 bytes long.
 Data: <p =&#150;&#246;           > 70 04 3D 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015376688CD0, 16 bytes long.
 Data: < &#192;;&#150;&#246;           > 18 C0 3B 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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