Task 38612005

Name tnks2_A02_A26_r0_4-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND9450_0
Workunit 31564660
Created 16 Apr 2026, 1:56:31 UTC
Sent 16 Apr 2026, 1:56:35 UTC
Report deadline 21 Apr 2026, 1:56:35 UTC
Received 17 Apr 2026, 3:03:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652044
Run time 6 hours 1 min 4 sec
CPU time 5 hours 16 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 33,168.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 556.34 MB
Peak swap size 12.75 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.24.5</core_client_version>
<![CDATA[
<stderr_txt>
12:26:33 (13740): wrapper (7.9.26016): starting
12:26:33 (13740): 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
12:26:35 (13740): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:26:35 (13740): 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\BOINC2\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 'c:\ProgramData\BOINC2\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835194} normal block at 0x000001884DA0A9D0, 8 bytes long.
 Data: <  XO    > 00 00 58 4F 88 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001884DA6C120, 1080 bytes long.
 Data: <                > C8 19 00 00 CD CD CD CD E4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001884D9FF260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:07:40 (7900): wrapper (7.9.26016): starting
17:07:40 (7900): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file c:\ProgramData\BOINC2\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:03:13 (7900): C:/Windows/system32/cmd.exe exited; CPU time 9372.390625
20:03:13 (7900): 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: 147255943 bytes.
Dumping objects ->
{3849965} normal block at 0x000002689F378200, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3849954} normal block at 0x000002689F3780B0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3849943} normal block at 0x000002689F378190, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3849932} normal block at 0x000002689F377E80, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3849921} normal block at 0x000002689F3774E0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3849890} normal block at 0x000002689F31ACC0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849877} normal block at 0x000002689D69AA00, 8 bytes long.
 Data: <   &#159;h   > 00 00 0F 9F 68 02 00 00 
{3848636} normal block at 0x000002689D69B090, 8 bytes long.
 Data: <0&#132;7&#159;h   > 30 84 37 9F 68 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002689D68F620, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002689D68AAC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002689D6A26E0, 16 bytes long.
 Data: <&#184;9j h           > B8 39 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002689D6A2AF0, 16 bytes long.
 Data: < 9j h           > 90 39 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002689D69E7F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002689D6A2E10, 16 bytes long.
 Data: <h9j h           > 68 39 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002689D6A2B90, 16 bytes long.
 Data: <@9j h           > 40 39 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002689D6A2870, 16 bytes long.
 Data: < 9j h           > 18 39 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002689D6A29B0, 16 bytes long.
 Data: <&#240;8j h           > F0 38 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002689D69CA30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002689D6A2640, 16 bytes long.
 Data: <&#216;&#210;h h           > D8 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002689D69E9D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002689D6A2C30, 16 bytes long.
 Data: <&#176;&#210;h h           > B0 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002689D6A2F00, 16 bytes long.
 Data: < &#210;h h           > 88 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002689D6A2BE0, 16 bytes long.
 Data: <`&#210;h h           > 60 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002689D6A3130, 16 bytes long.
 Data: <8&#210;h h           > 38 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002689D6A2C80, 16 bytes long.
 Data: < &#210;h h           > 10 D2 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002689D6A2DC0, 16 bytes long.
 Data: <&#232;&#209;h h           > E8 D1 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002689D69E6D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002689D6A2AA0, 16 bytes long.
 Data: <&#192;&#209;h h           > C0 D1 68 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002689D68D1C0, 320 bytes long.
 Data: <&#160;*j h   &#208;&#230;i h   > A0 2A 6A 9D 68 02 00 00 D0 E6 69 9D 68 02 00 00 
{272} normal block at 0x000002689D6A2A00, 16 bytes long.
 Data: <&#208;8j h           > D0 38 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002689D6A27D0, 16 bytes long.
 Data: <&#168;8j h           > A8 38 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002689D69E370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002689D6A2D70, 16 bytes long.
 Data: < 8j h           > 80 38 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002689D69E0D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002689D6A2460, 16 bytes long.
 Data: <&#200;7j h           > C8 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002689D6A2910, 16 bytes long.
 Data: <&#160;7j h           > A0 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002689D6A2D20, 16 bytes long.
 Data: <x7j h           > 78 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002689D6A2410, 16 bytes long.
 Data: <P7j h           > 50 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002689D6A2370, 16 bytes long.
 Data: <(7j h           > 28 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002689D6A31D0, 16 bytes long.
 Data: < 7j h           > 00 37 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002689D6A2960, 16 bytes long.
 Data: <&#192;&#201;i h           > C0 C9 69 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002689D69C9C0, 40 bytes long.
 Data: <`)j h   &#192;&#172;1&#159;h   > 60 29 6A 9D 68 02 00 00 C0 AC 31 9F 68 02 00 00 
{258} normal block at 0x000002689D6A3180, 16 bytes long.
 Data: <&#224;6j h           > E0 36 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002689D6A2B40, 16 bytes long.
 Data: <&#184;6j h           > B8 36 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002689D69E730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002689D6A2690, 16 bytes long.
 Data: < 6j h           > 90 36 6A 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002689D6A3690, 992 bytes long.
 Data: < &j h   0&#231;i h   > 90 26 6A 9D 68 02 00 00 30 E7 69 9D 68 02 00 00 
{90} normal block at 0x000002689D69DF50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002689D69A960, 16 bytes long.
 Data: <&#176;&#198;i h           > B0 C6 69 9D 68 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002689D69C6B0, 40 bytes long.
 Data: <`&#169;i h   P&#223;i h   > 60 A9 69 9D 68 02 00 00 50 DF 69 9D 68 02 00 00 
{67} normal block at 0x000002689D69AE60, 16 bytes long.
 Data: < &#234;&#201;&#189;&#246;           > 80 EA C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002689D69AFA0, 16 bytes long.
 Data: <@&#233;&#201;&#189;&#246;           > 40 E9 C9 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002689D69AFF0, 16 bytes long.
 Data: <&#248;W&#198;&#189;&#246;           > F8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002689D69ADC0, 16 bytes long.
 Data: <&#216;W&#198;&#189;&#246;           > D8 57 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002689D69B270, 16 bytes long.
 Data: <P &#198;&#189;&#246;           > 50 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002689D69AD70, 16 bytes long.
 Data: <0 &#198;&#189;&#246;           > 30 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002689D69AE10, 16 bytes long.
 Data: <&#224; &#198;&#189;&#246;           > E0 02 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002689D69AF00, 16 bytes long.
 Data: <  &#198;&#189;&#246;           > 10 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002689D69AB40, 16 bytes long.
 Data: <p &#198;&#189;&#246;           > 70 04 C6 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002689D69AAF0, 16 bytes long.
 Data: < &#192;&#196;&#189;&#246;           > 18 C0 C4 BD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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