Task 38638226

Name tnks2_A14_A06_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND8163_0
Workunit 31586062
Created 30 Apr 2026, 3:12:22 UTC
Sent 30 Apr 2026, 3:12:28 UTC
Report deadline 5 May 2026, 3:12:28 UTC
Received 30 Apr 2026, 8:49:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 561721
Run time 3 hours 32 min 23 sec
CPU time 3 hours 32 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,148.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 531.43 MB
Peak swap size 17.25 GB
Peak disk usage 4.33 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
05:14:44 (1648): wrapper (7.9.26016): starting
05:14:44 (1648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A06_0.pdb
QB_A14_A06_0.xml
QB_A14_A06.inpcrd
QB_A14_A06_input.yaml
QB_A14_A06.pdb
QB_A14_A06.prmtop
QB_A14_A06_sys.xml
run.bat
run.sh
05:14:45 (1648): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:14:45 (1648): 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\BOINC\slots\1\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\BOINC\slots\1\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) : {3835539} normal block at 0x0000025DCB817770, 8 bytes long.
 Data: <  q ]   > 00 00 71 CB 5D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000025DCD692790, 1080 bytes long.
 Data: < ^      |       > DC 5E 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000025DCB823360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:25:04 (9724): wrapper (7.9.26016): starting
07:25:04 (9724): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
10:48:24 (9724): C:/Windows/system32/cmd.exe exited; CPU time 12743.468750
10:48:24 (9724): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 162553642 bytes.
Dumping objects ->
{3850311} normal block at 0x000001EF910172C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850300} normal block at 0x000001EF91017480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850289} normal block at 0x000001EF91016F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850278} normal block at 0x000001EF91016CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850267} normal block at 0x000001EF91016B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850236} normal block at 0x000001EF92E4C310, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850225} normal block at 0x000001EF92EAE5C0, 102 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) : {3850222} normal block at 0x000001EF90FE6890, 8 bytes long.
 Data: <  &#173;&#146;&#239;   > 00 00 AD 92 EF 01 00 00 
{3849402} normal block at 0x000001EF92EADB70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848650} normal block at 0x000001EF90FE6840, 8 bytes long.
 Data: <0&#159;&#234;&#146;&#239;   > 30 9F EA 92 EF 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001EF90FF2210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EF90FD5E10, 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 0x000001EF90FF3C00, 16 bytes long.
 Data: <&#184;D  &#239;           > B8 44 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EF90FF3840, 16 bytes long.
 Data: < D  &#239;           > 90 44 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EF90FEBDD0, 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 0x000001EF90FF37F0, 16 bytes long.
 Data: <hD  &#239;           > 68 44 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EF90FF3AC0, 16 bytes long.
 Data: <@D  &#239;           > 40 44 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001EF90FF3660, 16 bytes long.
 Data: < D  &#239;           > 18 44 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EF90FF3DE0, 16 bytes long.
 Data: <&#240;C  &#239;           > F0 43 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EF90FECC20, 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 0x000001EF90FF3160, 16 bytes long.
 Data: <&#168;]&#253; &#239;           > A8 5D FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EF90FEB8F0, 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 0x000001EF90FF3610, 16 bytes long.
 Data: < ]&#253; &#239;           > 80 5D FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EF90FF3570, 16 bytes long.
 Data: <X]&#253; &#239;           > 58 5D FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EF90FF33E0, 16 bytes long.
 Data: <0]&#253; &#239;           > 30 5D FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EF90FF3520, 16 bytes long.
 Data: < ]&#253; &#239;           > 08 5D FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EF90FF3CF0, 16 bytes long.
 Data: <&#224;\&#253; &#239;           > E0 5C FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EF90FF32A0, 16 bytes long.
 Data: <&#184;\&#253; &#239;           > B8 5C FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EF90FEB890, 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 0x000001EF90FF30C0, 16 bytes long.
 Data: < \&#253; &#239;           > 90 5C FD 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EF90FD5C90, 320 bytes long.
 Data: <&#192;0  &#239;    &#184;&#254; &#239;   > C0 30 FF 90 EF 01 00 00 90 B8 FE 90 EF 01 00 00 
{279} normal block at 0x000001EF90FF3890, 16 bytes long.
 Data: <&#208;C  &#239;           > D0 43 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EF90FF3CA0, 16 bytes long.
 Data: <&#168;C  &#239;           > A8 43 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EF90FEB230, 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 0x000001EF90FF37A0, 16 bytes long.
 Data: < C  &#239;           > 80 43 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EF90FEB170, 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 0x000001EF90FF3070, 16 bytes long.
 Data: <&#200;B  &#239;           > C8 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EF90FF3020, 16 bytes long.
 Data: <&#160;B  &#239;           > A0 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EF90FF34D0, 16 bytes long.
 Data: <xB  &#239;           > 78 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EF90FF3ED0, 16 bytes long.
 Data: <PB  &#239;           > 50 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EF90FF3A20, 16 bytes long.
 Data: <(B  &#239;           > 28 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EF90FF3980, 16 bytes long.
 Data: < B  &#239;           > 00 42 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EF90FF36B0, 16 bytes long.
 Data: < &#201;&#254; &#239;           > 10 C9 FE 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EF90FEC910, 40 bytes long.
 Data: <&#176;6  &#239;    &#195;&#228;&#146;&#239;   > B0 36 FF 90 EF 01 00 00 10 C3 E4 92 EF 01 00 00 
{265} normal block at 0x000001EF90FF3340, 16 bytes long.
 Data: <&#224;A  &#239;           > E0 41 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EF90FF3BB0, 16 bytes long.
 Data: <&#184;A  &#239;           > B8 41 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EF90FEB9B0, 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 0x000001EF90FF3D90, 16 bytes long.
 Data: < A  &#239;           > 90 41 FF 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EF90FF4190, 992 bytes long.
 Data: < =  &#239;   &#176;&#185;&#254; &#239;   > 90 3D FF 90 EF 01 00 00 B0 B9 FE 90 EF 01 00 00 
{97} normal block at 0x000001EF90FEB830, 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 0x000001EF90FE6980, 16 bytes long.
 Data: <P&#206;&#254; &#239;           > 50 CE FE 90 EF 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001EF90FECE50, 40 bytes long.
 Data: < i&#254; &#239;   0&#184;&#254; &#239;   > 80 69 FE 90 EF 01 00 00 30 B8 FE 90 EF 01 00 00 
{74} normal block at 0x000001EF90FE6E80, 16 bytes long.
 Data: < &#234;&#190;@&#246;           > 80 EA BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EF90FE6610, 16 bytes long.
 Data: <@&#233;&#190;@&#246;           > 40 E9 BE 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EF90FE6CF0, 16 bytes long.
 Data: <&#248;W&#187;@&#246;           > F8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EF90FE6CA0, 16 bytes long.
 Data: <&#216;W&#187;@&#246;           > D8 57 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EF90FE6E30, 16 bytes long.
 Data: <P &#187;@&#246;           > 50 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EF90FE6C00, 16 bytes long.
 Data: <0 &#187;@&#246;           > 30 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EF90FE6250, 16 bytes long.
 Data: <&#224; &#187;@&#246;           > E0 02 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EF90FE6750, 16 bytes long.
 Data: <  &#187;@&#246;           > 10 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EF90FE70B0, 16 bytes long.
 Data: <p &#187;@&#246;           > 70 04 BB 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EF90FE6BB0, 16 bytes long.
 Data: < &#192;&#185;@&#246;           > 18 C0 B9 40 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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