Task 38644814

Name	cdk8_A16_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND5249_3
Workunit	31586815
Created	9 May 2026, 19:42:03 UTC
Sent	9 May 2026, 19:42:08 UTC
Report deadline	14 May 2026, 19:42:08 UTC
Received	10 May 2026, 1:46:01 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649650
Run time	5 hours 29 min 11 sec
CPU time	5 hours 17 min 51 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,154.93 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	914.34 MB
Peak swap size	13.33 GB
Peak disk usage	3.26 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:48:05 (13100): wrapper (7.9.26016): starting
14:48:05 (13100): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
14:48:06 (13100): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:48:06 (13100): 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\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\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
20:16:42 (13100): C:/Windows/system32/cmd.exe exited; CPU time 19071.609375
20:16:42 (13100): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 236835813 bytes.
Dumping objects ->
{3835567} normal block at 0x00000222CF253AF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x00000222CF253CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x00000222CF254030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x00000222CF253C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x00000222CF253BD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x00000222D1027010, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x00000222CF23DFC0, 235 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) : {3835478} normal block at 0x00000222CF24D310, 8 bytes long.
 Data: <   &#207;"   > 00 00 1D CF 22 02 00 00 
{3834701} normal block at 0x00000222CF23D6D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000222CF24DB80, 8 bytes long.
 Data: <`A%&#207;"   > 60 41 25 CF 22 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000222CF2406D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000222CF241F30, 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 0x00000222CF255370, 16 bytes long.
 Data: < ]%&#207;"           > 88 5D 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000222CF2555F0, 16 bytes long.
 Data: <`]%&#207;"           > 60 5D 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000222CF250F60, 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 0x00000222CF254BF0, 16 bytes long.
 Data: <8]%&#207;"           > 38 5D 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000222CF255500, 16 bytes long.
 Data: < ]%&#207;"           > 10 5D 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000222CF254920, 16 bytes long.
 Data: <&#232;\%&#207;"           > E8 5C 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000222CF2548D0, 16 bytes long.
 Data: <&#192;\%&#207;"           > C0 5C 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000222CF23D080, 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 0x00000222CF2551E0, 16 bytes long.
 Data: <x&#239;#&#207;"           > 78 EF 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000222CF2503C0, 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 0x00000222CF255320, 16 bytes long.
 Data: <P&#239;#&#207;"           > 50 EF 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000222CF254880, 16 bytes long.
 Data: <(&#239;#&#207;"           > 28 EF 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000222CF255190, 16 bytes long.
 Data: < &#239;#&#207;"           > 00 EF 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000222CF255140, 16 bytes long.
 Data: <&#216;&#238;#&#207;"           > D8 EE 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000222CF254AB0, 16 bytes long.
 Data: <&#176;&#238;#&#207;"           > B0 EE 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000222CF254830, 16 bytes long.
 Data: < &#238;#&#207;"           > 88 EE 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000222CF250A80, 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 0x00000222CF2550F0, 16 bytes long.
 Data: <`&#238;#&#207;"           > 60 EE 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000222CF23EE60, 320 bytes long.
 Data: <&#240;P%&#207;"     %&#207;"   > F0 50 25 CF 22 02 00 00 80 0A 25 CF 22 02 00 00 
{272} normal block at 0x00000222CF2549C0, 16 bytes long.
 Data: <&#160;\%&#207;"           > A0 5C 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000222CF2550A0, 16 bytes long.
 Data: <x\%&#207;"           > 78 5C 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000222CF250660, 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 0x00000222CF2552D0, 16 bytes long.
 Data: <P\%&#207;"           > 50 5C 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000222CF250F00, 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 0x00000222CF254D80, 16 bytes long.
 Data: < [%&#207;"           > 98 5B 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000222CF254BA0, 16 bytes long.
 Data: <p[%&#207;"           > 70 5B 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000222CF255050, 16 bytes long.
 Data: <H[%&#207;"           > 48 5B 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000222CF255280, 16 bytes long.
 Data: < [%&#207;"           > 20 5B 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000222CF254E70, 16 bytes long.
 Data: <&#248;Z%&#207;"           > F8 5A 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000222CF255000, 16 bytes long.
 Data: <&#208;Z%&#207;"           > D0 5A 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000222CF254C90, 16 bytes long.
 Data: <@ $&#207;"           > 40 00 24 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000222CF240040, 40 bytes long.
 Data: < L%&#207;"    p &#209;"   > 90 4C 25 CF 22 02 00 00 10 70 02 D1 22 02 00 00 
{258} normal block at 0x00000222CF2547E0, 16 bytes long.
 Data: <&#176;Z%&#207;"           > B0 5A 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000222CF254F60, 16 bytes long.
 Data: < Z%&#207;"           > 88 5A 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000222CF250360, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000222CF254F10, 16 bytes long.
 Data: <`Z%&#207;"           > 60 5A 25 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000222CF255A60, 992 bytes long.
 Data: < O%&#207;"   ` %&#207;"   > 10 4F 25 CF 22 02 00 00 60 03 25 CF 22 02 00 00 
{90} normal block at 0x00000222CF250540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000222CF24CE60, 16 bytes long.
 Data: < &#196;#&#207;"           > 20 C4 23 CF 22 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000222CF23C420, 40 bytes long.
 Data: <`&#206;$&#207;"   @ %&#207;"   > 60 CE 24 CF 22 02 00 00 40 05 25 CF 22 02 00 00 
{67} normal block at 0x00000222CF24D860, 16 bytes long.
 Data: < &#234;9 &#246;           > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000222CF24D810, 16 bytes long.
 Data: <@&#233;9 &#246;           > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000222CF24D270, 16 bytes long.
 Data: <&#248;W6 &#246;           > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000222CF24D220, 16 bytes long.
 Data: <&#216;W6 &#246;           > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000222CF24D770, 16 bytes long.
 Data: <P 6 &#246;           > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000222CF24CDC0, 16 bytes long.
 Data: <0 6 &#246;           > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000222CF24D680, 16 bytes long.
 Data: <&#224; 6 &#246;           > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000222CF24D1D0, 16 bytes long.
 Data: <  6 &#246;           > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000222CF24CE10, 16 bytes long.
 Data: <p 6 &#246;           > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000222CF24D130, 16 bytes long.
 Data: < &#192;4 &#246;           > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>