Task 38610441

Name tnks2_A05_A11_r0_3-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND2648_0
Workunit 31563345
Created 15 Apr 2026, 9:53:46 UTC
Sent 15 Apr 2026, 9:53:49 UTC
Report deadline 20 Apr 2026, 9:53:49 UTC
Received 15 Apr 2026, 13:32:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 541853
Run time 3 hours 31 min 10 sec
CPU time 3 hours 25 min 51 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 485.00 MB
Peak swap size 3.62 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:01:59 (3876): wrapper (7.9.26016): starting
12:01:59 (3876): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A11_0.pdb
QB_A05_A11_0.xml
QB_A05_A11.inpcrd
QB_A05_A11_input.yaml
QB_A05_A11.pdb
QB_A05_A11.prmtop
QB_A05_A11_sys.xml
run.bat
run.sh
12:02:01 (3876): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:02:01 (3876): 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
15:31:45 (3876): C:/Windows/system32/cmd.exe exited; CPU time 12351.437500
15:31:45 (3876): 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: 284610845 bytes.
Dumping objects ->
{3835489} normal block at 0x0000025ED1800D80, 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 0x0000025ED18014F0, 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 0x0000025ED1800E60, 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 0x0000025ED1800FB0, 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 0x0000025ED1800A00, 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 0x0000025ECFD19A40, 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 0x0000025ECFCF4BA0, 8 bytes long.
 Data: <  i&#209;^   > 00 00 69 D1 5E 02 00 00 
{3833967} normal block at 0x0000025ECFCF54B0, 8 bytes long.
 Data: <&#208;&#214; &#209;^   > D0 D6 90 D1 5E 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025ECFCEEE90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025ECFCDC140, 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 0x0000025ECFCF4B00, 16 bytes long.
 Data: <h[&#207;&#207;^           > 68 5B CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025ECFCF4AB0, 16 bytes long.
 Data: <@[&#207;&#207;^           > 40 5B CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025ECFCECB80, 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 0x0000025ECFCF49C0, 16 bytes long.
 Data: < [&#207;&#207;^           > 18 5B CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025ECFCF4970, 16 bytes long.
 Data: <&#240;Z&#207;&#207;^           > F0 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025ECFCF4C40, 16 bytes long.
 Data: <&#200;Z&#207;&#207;^           > C8 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025ECFCF4880, 16 bytes long.
 Data: <&#160;Z&#207;&#207;^           > A0 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025ECFCEDF30, 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 0x0000025ECFCF4A60, 16 bytes long.
 Data: <(&#204;&#205;&#207;^           > 28 CC CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025ECFCED600, 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 0x0000025ECFCF4C90, 16 bytes long.
 Data: < &#204;&#205;&#207;^           > 00 CC CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025ECFCF5730, 16 bytes long.
 Data: <&#216;&#203;&#205;&#207;^           > D8 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025ECFCF52D0, 16 bytes long.
 Data: <&#176;&#203;&#205;&#207;^           > B0 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025ECFCF4CE0, 16 bytes long.
 Data: < &#203;&#205;&#207;^           > 88 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025ECFCF50F0, 16 bytes long.
 Data: <`&#203;&#205;&#207;^           > 60 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025ECFCF56E0, 16 bytes long.
 Data: <8&#203;&#205;&#207;^           > 38 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025ECFCED180, 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 0x0000025ECFCF5690, 16 bytes long.
 Data: < &#203;&#205;&#207;^           > 10 CB CD CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025ECFCDCB10, 320 bytes long.
 Data: < V&#207;&#207;^    &#209;&#206;&#207;^   > 90 56 CF CF 5E 02 00 00 80 D1 CE CF 5E 02 00 00 
{279} normal block at 0x0000025ECFCF55F0, 16 bytes long.
 Data: < Z&#207;&#207;^           > 80 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025ECFCF5190, 16 bytes long.
 Data: <XZ&#207;&#207;^           > 58 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025ECFCED240, 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 0x0000025ECFCF4A10, 16 bytes long.
 Data: <0Z&#207;&#207;^           > 30 5A CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025ECFCEC820, 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 0x0000025ECFCF50A0, 16 bytes long.
 Data: <xY&#207;&#207;^           > 78 59 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025ECFCF5000, 16 bytes long.
 Data: <PY&#207;&#207;^           > 50 59 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025ECFCF4FB0, 16 bytes long.
 Data: <(Y&#207;&#207;^           > 28 59 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025ECFCF57D0, 16 bytes long.
 Data: < Y&#207;&#207;^           > 00 59 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000025ECFCF4F60, 16 bytes long.
 Data: <&#216;X&#207;&#207;^           > D8 58 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025ECFCF5280, 16 bytes long.
 Data: <&#176;X&#207;&#207;^           > B0 58 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025ECFCF5640, 16 bytes long.
 Data: <@&#219;&#206;&#207;^           > 40 DB CE CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025ECFCEDB40, 40 bytes long.
 Data: <@V&#207;&#207;^   @&#154;&#209;&#207;^   > 40 56 CF CF 5E 02 00 00 40 9A D1 CF 5E 02 00 00 
{265} normal block at 0x0000025ECFCF5500, 16 bytes long.
 Data: < X&#207;&#207;^           > 90 58 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025ECFCF5140, 16 bytes long.
 Data: <hX&#207;&#207;^           > 68 58 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025ECFCEC8E0, 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 0x0000025ECFCF4E20, 16 bytes long.
 Data: <@X&#207;&#207;^           > 40 58 CF CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025ECFCF5840, 992 bytes long.
 Data: < N&#207;&#207;^   &#224;&#200;&#206;&#207;^   > 20 4E CF CF 5E 02 00 00 E0 C8 CE CF 5E 02 00 00 
{97} normal block at 0x0000025ECFCED480, 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 0x0000025ECFCE7CB0, 16 bytes long.
 Data: <&#240;&#217;&#206;&#207;^           > F0 D9 CE CF 5E 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000025ECFCED9F0, 40 bytes long.
 Data: <&#176;|&#206;&#207;^    &#212;&#206;&#207;^   > B0 7C CE CF 5E 02 00 00 80 D4 CE CF 5E 02 00 00 
{74} normal block at 0x0000025ECFCE82A0, 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 0x0000025ECFCE8200, 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 0x0000025ECFCE81B0, 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 0x0000025ECFCE8070, 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 0x0000025ECFCE7E40, 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 0x0000025ECFCE87A0, 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 0x0000025ECFCE8610, 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 0x0000025ECFCE7C10, 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 0x0000025ECFCE89D0, 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 0x0000025ECFCE8020, 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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