Task 38609430

Name	p38_A27_A06_r0_3-QUICO_ATM_OpenFF_p38-1-6-RND6397_0
Workunit	31562492
Created	14 Apr 2026, 23:43:34 UTC
Sent	14 Apr 2026, 23:43:46 UTC
Report deadline	19 Apr 2026, 23:43:46 UTC
Received	17 Apr 2026, 6:34:36 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	606795
Run time	23 hours 42 min 21 sec
CPU time	23 hours 42 min 21 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,744.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	628.13 MB
Peak swap size	5.35 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:25:01 (3664): wrapper (7.9.26016): starting
17:25:01 (3664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
17:25:02 (3664): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:25:02 (3664): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835141} normal block at 0x0000011B85B8E030, 8 bytes long.
 Data: <        > 00 00 B3 85 1B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000011B85B7D800, 1080 bytes long.
 Data: <4}      0       > 34 7D 00 00 CD CD CD CD 30 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000011B85B81390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:04:30 (36444): wrapper (7.9.26016): starting
09:04:30 (36444): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
00:34:10 (36444): C:/Windows/system32/cmd.exe exited; CPU time 54481.812500
00:34:10 (36444): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 1162696528 bytes.
Dumping objects ->
{1576} normal block at 0x0000022DCA464B80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1565} normal block at 0x0000022DCA464D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x0000022DCA465280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1543} normal block at 0x0000022DCA465210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x0000022DCA464CD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1501} normal block at 0x0000022DCA44EF30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x0000022DCA44B5E0, 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) : {1487} normal block at 0x0000022DCA4655C0, 8 bytes long.
 Data: <    -   > 00 00 9F CA 2D 02 00 00 
{887} normal block at 0x0000022DCA44C1C0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x0000022DCA465890, 8 bytes long.
 Data: <pgF -   > 70 67 46 CA 2D 02 00 00 
{296} normal block at 0x0000022DCA451C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022DCA4657A0, 16 bytes long.
 Data: <xfF -           > 78 66 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022DCA465D40, 16 bytes long.
 Data: <PfF -           > 50 66 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022DCA460960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022DCA4662E0, 16 bytes long.
 Data: <(fF -           > 28 66 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022DCA465FC0, 16 bytes long.
 Data: < fF -           > 00 66 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022DCA465ED0, 16 bytes long.
 Data: < eF -           > D8 65 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022DCA465750, 16 bytes long.
 Data: < eF -           > B0 65 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022DCA464F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022DCA465980, 16 bytes long.
 Data: <  E -           > A8 12 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022DCA460D20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022DCA4654D0, 16 bytes long.
 Data: <  E -           > 80 12 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022DCA465840, 16 bytes long.
 Data: <X E -           > 58 12 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022DCA465F70, 16 bytes long.
 Data: <0 E -           > 30 12 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022DCA466100, 16 bytes long.
 Data: <  E -           > 08 12 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022DCA466240, 16 bytes long.
 Data: <  E -           > E0 11 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022DCA465CF0, 16 bytes long.
 Data: <  E -           > B8 11 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022DCA460900, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000022DCA465CA0, 16 bytes long.
 Data: <  E -           > 90 11 45 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022DCA451190, 320 bytes long.
 Data: < \F -     F -   > A0 5C 46 CA 2D 02 00 00 00 09 46 CA 2D 02 00 00 
{275} normal block at 0x0000022DCA465570, 16 bytes long.
 Data: < eF -           > 90 65 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022DCA465C50, 16 bytes long.
 Data: <heF -           > 68 65 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022DCA460CC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022DCA465700, 16 bytes long.
 Data: <@eF -           > 40 65 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022DCA4608A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022DCA465E30, 16 bytes long.
 Data: < dF -           > 88 64 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022DCA465520, 16 bytes long.
 Data: <`dF -           > 60 64 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022DCA465E80, 16 bytes long.
 Data: <8dF -           > 38 64 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022DCA465BB0, 16 bytes long.
 Data: < dF -           > 10 64 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022DCA4656B0, 16 bytes long.
 Data: < cF -           > E8 63 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022DCA465660, 16 bytes long.
 Data: < cF -           > C0 63 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022DCA465C00, 16 bytes long.
 Data: <`LF -           > 60 4C 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022DCA464C60, 40 bytes long.
 Data: < \F -   0 D -   > 00 5C 46 CA 2D 02 00 00 30 EF 44 CA 2D 02 00 00 
{261} normal block at 0x0000022DCA465610, 16 bytes long.
 Data: < cF -           > A0 63 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022DCA4657F0, 16 bytes long.
 Data: <xcF -           > 78 63 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022DCA461620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022DCA465A70, 16 bytes long.
 Data: <PcF -           > 50 63 46 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022DCA466350, 992 bytes long.
 Data: <pZF -     F -   > 70 5A 46 CA 2D 02 00 00 20 16 46 CA 2D 02 00 00 
{93} normal block at 0x0000022DCA461560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022DCA45D810, 16 bytes long.
 Data: <  D -           > C0 DB 44 CA 2D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022DCA44DBC0, 40 bytes long.
 Data: <  E -   ` F -   > 10 D8 45 CA 2D 02 00 00 60 15 46 CA 2D 02 00 00 
{70} normal block at 0x0000022DCA45DB30, 16 bytes long.
 Data: <                > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022DCA45DD10, 16 bytes long.
 Data: <@               > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022DCA45D770, 16 bytes long.
 Data: < W              > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022DCA45DCC0, 16 bytes long.
 Data: < W              > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022DCA45D6D0, 16 bytes long.
 Data: <P               > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022DCA45CFF0, 16 bytes long.
 Data: <0               > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022DCA45D680, 16 bytes long.
 Data: <                > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022DCA45D130, 16 bytes long.
 Data: <                > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022DCA45D0E0, 16 bytes long.
 Data: <p               > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022DCA45D720, 16 bytes long.
 Data: <                > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>