Task 38605231

Name tnks2_A11_A10_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-0-6-RND8485_1
Workunit 31559096
Created 13 Apr 2026, 12:06:19 UTC
Sent 13 Apr 2026, 12:06:23 UTC
Report deadline 18 Apr 2026, 12:06:23 UTC
Received 13 Apr 2026, 15:49:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 3 hours 40 min 25 sec
CPU time 3 hours 31 min 45 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 495.34 MB
Peak swap size 3.62 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:10:05 (15892): wrapper (7.9.26016): starting
14:10:05 (15892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A10_0.pdb
QB_A11_A10_0.xml
QB_A11_A10.inpcrd
QB_A11_A10_input.yaml
QB_A11_A10.pdb
QB_A11_A10.prmtop
QB_A11_A10_sys.xml
run.bat
run.sh
14:10:06 (15892): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:10:06 (15892): 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
17:49:21 (15892): C:/Windows/system32/cmd.exe exited; CPU time 12705.656250
17:49:21 (15892): 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: 291713881 bytes.
Dumping objects ->
{3835489} normal block at 0x000002139EC313A0, 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 0x000002139EC31250, 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 0x000002139EC30A00, 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 0x000002139EC31410, 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 0x000002139EC31330, 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 0x000002139D1C8FC0, 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 0x000002139D1A49C0, 8 bytes long.
 Data: <        > 00 00 16 9D 13 02 00 00 
{3833967} normal block at 0x000002139D1A4EC0, 8 bytes long.
 Data: <p&#199;      > 70 C7 18 9D 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002139D19EE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002139D18B960, 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 0x000002139D1A4E70, 16 bytes long.
 Data: <h[              > 68 5B 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002139D1A5140, 16 bytes long.
 Data: <@[              > 40 5B 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002139D19D360, 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 0x000002139D1A4E20, 16 bytes long.
 Data: < [              > 18 5B 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002139D1A4BA0, 16 bytes long.
 Data: <&#240;Z              > F0 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002139D1A4DD0, 16 bytes long.
 Data: <&#200;Z              > C8 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002139D1A5690, 16 bytes long.
 Data: <&#160;Z              > A0 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002139D19DA60, 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 0x000002139D1A5050, 16 bytes long.
 Data: <&#200;&#207;              > C8 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002139D19D2A0, 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 0x000002139D1A5460, 16 bytes long.
 Data: <&#160;&#207;              > A0 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002139D1A5410, 16 bytes long.
 Data: <x&#207;              > 78 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002139D1A5640, 16 bytes long.
 Data: <P&#207;              > 50 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002139D1A4B50, 16 bytes long.
 Data: <(&#207;              > 28 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002139D1A4CE0, 16 bytes long.
 Data: < &#207;              > 00 CF 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002139D1A5320, 16 bytes long.
 Data: <&#216;&#206;              > D8 CE 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002139D19D6C0, 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 0x000002139D1A5500, 16 bytes long.
 Data: <&#176;&#206;              > B0 CE 18 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002139D18CEB0, 320 bytes long.
 Data: < U      &#192;&#214;      > 00 55 1A 9D 13 02 00 00 C0 D6 19 9D 13 02 00 00 
{279} normal block at 0x000002139D1A50F0, 16 bytes long.
 Data: < Z              > 80 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002139D1A4D80, 16 bytes long.
 Data: <XZ              > 58 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002139D19D1E0, 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 0x000002139D1A4970, 16 bytes long.
 Data: <0Z              > 30 5A 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002139D19D660, 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 0x000002139D1A4A60, 16 bytes long.
 Data: <xY              > 78 59 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002139D1A55F0, 16 bytes long.
 Data: <PY              > 50 59 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002139D1A57D0, 16 bytes long.
 Data: <(Y              > 28 59 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002139D1A5000, 16 bytes long.
 Data: < Y              > 00 59 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002139D1A4C90, 16 bytes long.
 Data: <&#216;X              > D8 58 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002139D1A55A0, 16 bytes long.
 Data: <&#176;X              > B0 58 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002139D1A4FB0, 16 bytes long.
 Data: <&#240;&#217;              > F0 D9 19 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002139D19D9F0, 40 bytes long.
 Data: <&#176;O      &#192;       > B0 4F 1A 9D 13 02 00 00 C0 8F 1C 9D 13 02 00 00 
{265} normal block at 0x000002139D1A5780, 16 bytes long.
 Data: < X              > 90 58 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002139D1A53C0, 16 bytes long.
 Data: <hX              > 68 58 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002139D19CF40, 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 0x000002139D1A4D30, 16 bytes long.
 Data: <@X              > 40 58 1A 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002139D1A5840, 992 bytes long.
 Data: <0M      @&#207;      > 30 4D 1A 9D 13 02 00 00 40 CF 19 9D 13 02 00 00 
{97} normal block at 0x000002139D19CFA0, 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 0x000002139D197CB0, 16 bytes long.
 Data: <&#176;&#219;              > B0 DB 19 9D 13 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002139D19DBB0, 40 bytes long.
 Data: <&#176;|      &#160;&#207;      > B0 7C 19 9D 13 02 00 00 A0 CF 19 9D 13 02 00 00 
{74} normal block at 0x000002139D198700, 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 0x000002139D197A80, 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 0x000002139D197E40, 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 0x000002139D198840, 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 0x000002139D197B20, 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 0x000002139D197EE0, 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 0x000002139D198340, 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 0x000002139D1986B0, 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 0x000002139D198070, 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 0x000002139D1988E0, 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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