Task 38639681

Name tnks2_A14_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-5-6-RND4641_0
Workunit 31587197
Created 30 Apr 2026, 23:36:20 UTC
Sent 30 Apr 2026, 23:36:20 UTC
Report deadline 5 May 2026, 23:36:20 UTC
Received 1 May 2026, 16:01:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 51 min 59 sec
CPU time 3 hours 17 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 583.27 MB
Peak swap size 12.80 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:09:16 (22256): wrapper (7.9.26016): starting
14:09:16 (22256): 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
14:09:17 (22256): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:09:17 (22256): 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:\Boinc\005\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:\Boinc\005\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
18:01:16 (22256): C:/Windows/system32/cmd.exe exited; CPU time 11822.218750
18:01:16 (22256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 396374235 bytes.
Dumping objects ->
{3835543} normal block at 0x000002790CC04B40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x000002790EA5F0B0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x000002790EA5F470, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x000002790EA5F1D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x000002790EA605B0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x000002790CC04D00, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x000002790CC5B460, 140 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) : {3835453} normal block at 0x000002790CBFD8A0, 8 bytes long.
 Data: <    y   > 00 00 12 0D 79 02 00 00 
{3834677} normal block at 0x000002790CC5BD50, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002790CBFD850, 8 bytes long.
 Data: < 4&#167; y   > 80 34 A7 0E 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002790CBF0840, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002790CBF1F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002790CC054B0, 16 bytes long.
 Data: <he&#192; y           > 68 65 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002790CC058C0, 16 bytes long.
 Data: <@e&#192; y           > 40 65 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002790CC00730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002790CC05460, 16 bytes long.
 Data: < e&#192; y           > 18 65 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002790CC05320, 16 bytes long.
 Data: <&#240;d&#192; y           > F0 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002790CC06180, 16 bytes long.
 Data: <&#200;d&#192; y           > C8 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002790CC05550, 16 bytes long.
 Data: <&#160;d&#192; y           > A0 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002790CC04D70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002790CC05C30, 16 bytes long.
 Data: <&#168;&#236;&#190; y           > A8 EC BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002790CC01450, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002790CC060E0, 16 bytes long.
 Data: < &#236;&#190; y           > 80 EC BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002790CC06040, 16 bytes long.
 Data: <X&#236;&#190; y           > 58 EC BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002790CC05960, 16 bytes long.
 Data: <0&#236;&#190; y           > 30 EC BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002790CC053C0, 16 bytes long.
 Data: < &#236;&#190; y           > 08 EC BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002790CC05FF0, 16 bytes long.
 Data: <&#224;&#235;&#190; y           > E0 EB BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002790CC05910, 16 bytes long.
 Data: <&#184;&#235;&#190; y           > B8 EB BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002790CC01390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002790CC055F0, 16 bytes long.
 Data: < &#235;&#190; y           > 90 EB BE 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002790CBEEB90, 320 bytes long.
 Data: <&#240;U&#192; y     &#192; y   > F0 55 C0 0C 79 02 00 00 90 13 C0 0C 79 02 00 00 
{270} normal block at 0x000002790CC06130, 16 bytes long.
 Data: < d&#192; y           > 80 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002790CC05410, 16 bytes long.
 Data: <Xd&#192; y           > 58 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002790CC01330, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002790CC05F50, 16 bytes long.
 Data: <0d&#192; y           > 30 64 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002790CC010F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002790CC052D0, 16 bytes long.
 Data: <xc&#192; y           > 78 63 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002790CC05F00, 16 bytes long.
 Data: <Pc&#192; y           > 50 63 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002790CC05AA0, 16 bytes long.
 Data: <(c&#192; y           > 28 63 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002790CC05500, 16 bytes long.
 Data: < c&#192; y           > 00 63 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002790CC057D0, 16 bytes long.
 Data: <&#216;b&#192; y           > D8 62 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002790CC05280, 16 bytes long.
 Data: <&#176;b&#192; y           > B0 62 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002790CC05EB0, 16 bytes long.
 Data: <&#208;J&#192; y           > D0 4A C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002790CC04AD0, 40 bytes long.
 Data: <&#176;^&#192; y    M&#192; y   > B0 5E C0 0C 79 02 00 00 00 4D C0 0C 79 02 00 00 
{256} normal block at 0x000002790CC05E60, 16 bytes long.
 Data: < b&#192; y           > 90 62 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002790CC05E10, 16 bytes long.
 Data: <hb&#192; y           > 68 62 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002790CC014B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002790CC061D0, 16 bytes long.
 Data: <@b&#192; y           > 40 62 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002790CC06240, 992 bytes long.
 Data: <&#208;a&#192; y   &#176; &#192; y   > D0 61 C0 0C 79 02 00 00 B0 14 C0 0C 79 02 00 00 
{88} normal block at 0x000002790CC01090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002790CBFDDF0, 16 bytes long.
 Data: <p &#192; y           > 70 05 C0 0C 79 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002790CC00570, 40 bytes long.
 Data: <&#240;&#221;&#191; y     &#192; y   > F0 DD BF 0C 79 02 00 00 90 10 C0 0C 79 02 00 00 
{65} normal block at 0x000002790CBFD0D0, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002790CBFD530, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002790CBFD120, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002790CBFD6C0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002790CBFDBC0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002790CBFD620, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002790CBFDCB0, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002790CBFD300, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002790CBFD4E0, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002790CBFCF40, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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