Task 38610290

Name	p38_A18_A08_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND7003_0
Workunit	31563220
Created	15 Apr 2026, 8:23:35 UTC
Sent	15 Apr 2026, 8:23:41 UTC
Report deadline	20 Apr 2026, 8:23:41 UTC
Received	15 Apr 2026, 12:03:47 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	645105
Run time	3 hours 40 min 6 sec
CPU time	3 hours 42 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,616.49 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	766.80 MB
Peak swap size	8.54 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:24:41 (49772): wrapper (7.9.26016): starting
17:24:41 (49772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A08_0.pdb
QB_A18_A08_0.xml
QB_A18_A08.inpcrd
QB_A18_A08_input.yaml
QB_A18_A08.pdb
QB_A18_A08.prmtop
QB_A18_A08_sys.xml
run.bat
run.sh
17:24:42 (49772): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:24:42 (49772): 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
21:02:27 (49772): C:/Windows/system32/cmd.exe exited; CPU time 13344.796875
21:02:27 (49772): 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: 309840821 bytes.
Dumping objects ->
{3835607} normal block at 0x0000020B1803CC00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x0000020B1803CC70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x0000020B1803CF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835574} normal block at 0x0000020B1803CAB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000020B15EE4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835532} normal block at 0x0000020B180843F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x0000020B1809E5D0, 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) : {3835518} normal block at 0x0000020B15EDE000, 8 bytes long.
 Data: <  ?     > 00 00 3F 16 0B 02 00 00 
{3834786} normal block at 0x0000020B1809E520, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x0000020B15EDD6A0, 8 bytes long.
 Data: <&#176;G      > B0 47 11 18 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000020B15ED1170, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020B15ED24F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x0000020B15EE66F0, 16 bytes long.
 Data: <Xm              > 58 6D EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020B15EE67E0, 16 bytes long.
 Data: <0m              > 30 6D EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020B15EDFBB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x0000020B15EE5ED0, 16 bytes long.
 Data: < m              > 08 6D EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020B15EE5C50, 16 bytes long.
 Data: < l              > E0 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020B15EE5BB0, 16 bytes long.
 Data: <&#184;l              > B8 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B15EE5E30, 16 bytes long.
 Data: < l              > 90 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B15EE4FB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x0000020B15EE6650, 16 bytes long.
 Data: <                > F8 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B15EE05D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x0000020B15EE5B10, 16 bytes long.
 Data: <&#208;               > D0 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020B15EE5CF0, 16 bytes long.
 Data: <&#168;               > A8 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020B15EE5FC0, 16 bytes long.
 Data: <                > 80 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B15EE5DE0, 16 bytes long.
 Data: <X               > 58 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B15EE68D0, 16 bytes long.
 Data: <0               > 30 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B15EE66A0, 16 bytes long.
 Data: <                > 08 F5 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B15EDFE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x0000020B15EE5C00, 16 bytes long.
 Data: <                > E0 F4 EC 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B15ECF4E0, 320 bytes long.
 Data: < \      P       > 00 5C EE 15 0B 02 00 00 50 FE ED 15 0B 02 00 00 
{280} normal block at 0x0000020B15EE5D40, 16 bytes long.
 Data: <pl              > 70 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B15EE6880, 16 bytes long.
 Data: <Hl              > 48 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020B15EE02D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x0000020B15EE6150, 16 bytes long.
 Data: < l              > 20 6C EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B15EDF9D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x0000020B15EE5E80, 16 bytes long.
 Data: <hk              > 68 6B EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B15EE5AC0, 16 bytes long.
 Data: <@k              > 40 6B EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020B15EE5B60, 16 bytes long.
 Data: < k              > 18 6B EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B15EE6380, 16 bytes long.
 Data: < j              > F0 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B15EE65B0, 16 bytes long.
 Data: <&#200;j              > C8 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B15EE6330, 16 bytes long.
 Data: < j              > A0 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B15EE5A70, 16 bytes long.
 Data: <pQ              > 70 51 EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020B15EE5170, 40 bytes long.
 Data: <pZ       C      > 70 5A EE 15 0B 02 00 00 F0 43 08 18 0B 02 00 00 
{266} normal block at 0x0000020B15EE6470, 16 bytes long.
 Data: < j              > 80 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B15EE61A0, 16 bytes long.
 Data: <Xj              > 58 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020B15EE0630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x0000020B15EE64C0, 16 bytes long.
 Data: <0j              > 30 6A EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B15EE6A30, 992 bytes long.
 Data: <&#192;d      0       > C0 64 EE 15 0B 02 00 00 30 06 EE 15 0B 02 00 00 
{98} normal block at 0x0000020B15EDFDF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x0000020B15EDD5B0, 16 bytes long.
 Data: <@O              > 40 4F EE 15 0B 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000020B15EE4F40, 40 bytes long.
 Data: <&#176;&#213;              > B0 D5 ED 15 0B 02 00 00 F0 FD ED 15 0B 02 00 00 
{73} normal block at 0x0000020B15EDE320, 16 bytes long.
 Data: <  &#210;^            > 80 EA D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020B15EDDC40, 16 bytes long.
 Data: <@ &#210;^            > 40 E9 D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020B15EDDAB0, 16 bytes long.
 Data: < W&#207;^            > F8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020B15EDD830, 16 bytes long.
 Data: <&#216;W&#207;^            > D8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020B15EDDBF0, 16 bytes long.
 Data: <P &#207;^            > 50 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B15EDE410, 16 bytes long.
 Data: <0 &#207;^            > 30 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B15EDDA60, 16 bytes long.
 Data: <  &#207;^            > E0 02 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B15EDDE20, 16 bytes long.
 Data: <  &#207;^            > 10 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B15EDD9C0, 16 bytes long.
 Data: <p &#207;^            > 70 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B15EDE2D0, 16 bytes long.
 Data: < &#192;&#205;^            > 18 C0 CD 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>