Task 38613693

Name	p38_A22_A17_r0_3-QUICO_ATM_OpenFF_p38-4-6-RND8024_0
Workunit	31566136
Created	17 Apr 2026, 0:12:15 UTC
Sent	17 Apr 2026, 0:12:15 UTC
Report deadline	22 Apr 2026, 0:12:15 UTC
Received	17 Apr 2026, 6:52:38 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648183
Run time	4 hours 47 min 51 sec
CPU time	4 hours 47 min 51 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	22,863.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	678.54 MB
Peak swap size	6.92 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:13:14 (19880): wrapper (7.9.26016): starting
20:13:14 (19880): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A17_0.pdb
QB_A22_A17_0.xml
QB_A22_A17.inpcrd
QB_A22_A17_input.yaml
QB_A22_A17.pdb
QB_A22_A17.prmtop
QB_A22_A17_sys.xml
run.bat
run.sh
20:13:15 (19880): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:13:15 (19880): 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) : {3835102} normal block at 0x000001D629F8FCD0, 8 bytes long.
 Data: <   )    > 00 00 F6 29 D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001D62BBA6830, 1080 bytes long.
 Data: < &              > 08 26 00 00 CD CD CD CD D4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001D629F82FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:20:17 (25572): wrapper (7.9.26016): starting
21:20:17 (25572): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x000001992FE862A0, 8 bytes long.
 Data: <  D0    > 00 00 44 30 99 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001992FE851A0, 1080 bytes long.
 Data: < '              > DC 27 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
00:30:12 (2060): wrapper (7.9.26016): starting
00:30:12 (2060): 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
02:52:07 (2060): C:/Windows/system32/cmd.exe exited; CPU time 8733.500000
02:52:07 (2060): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 135558196 bytes.
Dumping objects ->
{1534} normal block at 0x000001A65E8C1350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x000001A65E8C10B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1512} normal block at 0x000001A65E8C0F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1501} normal block at 0x000001A65E8C0EF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x000001A65E8C1430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1459} normal block at 0x000001A65E8AF3C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1446} normal block at 0x000001A65E8C5DA0, 8 bytes long.
 Data: <   ^    > 00 00 D8 5E A6 01 00 00 
{307} normal block at 0x000001A65E8C64D0, 8 bytes long.
 Data: < Q ^    > A0 51 8C 5E A6 01 00 00 
{298} normal block at 0x000001A65E8B2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001A65E8C6250, 16 bytes long.
 Data: < j ^            > E8 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001A65E8C59E0, 16 bytes long.
 Data: < j ^            > C0 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A65E8C0010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001A65E8C66B0, 16 bytes long.
 Data: < j ^            > 98 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A65E8C5990, 16 bytes long.
 Data: <pj ^            > 70 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A65E8C6700, 16 bytes long.
 Data: <Hj ^            > 48 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A65E8C6480, 16 bytes long.
 Data: < j ^            > 20 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A65E8C0E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001A65E8C5940, 16 bytes long.
 Data: <X  ^            > 58 08 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A65E8BF4D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001A65E8C58A0, 16 bytes long.
 Data: <0  ^            > 30 08 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A65E8C60C0, 16 bytes long.
 Data: <   ^            > 08 08 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A65E8C6390, 16 bytes long.
 Data: <   ^            > E0 07 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A65E8C5AD0, 16 bytes long.
 Data: <   ^            > B8 07 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A65E8C58F0, 16 bytes long.
 Data: <   ^            > 90 07 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A65E8C6200, 16 bytes long.
 Data: <h  ^            > 68 07 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A65E8C00D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001A65E8C6430, 16 bytes long.
 Data: <@  ^            > 40 07 8B 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A65E8B0740, 320 bytes long.
 Data: <0d ^       ^    > 30 64 8C 5E A6 01 00 00 D0 00 8C 5E A6 01 00 00 
{277} normal block at 0x000001A65E8C6660, 16 bytes long.
 Data: < j ^            > 00 6A 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A65E8C5B20, 16 bytes long.
 Data: < i ^            > D8 69 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A65E8BF950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001A65E8C6340, 16 bytes long.
 Data: < i ^            > B0 69 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A65E8BFBF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001A65E8C61B0, 16 bytes long.
 Data: < h ^            > F8 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A65E8C5F30, 16 bytes long.
 Data: < h ^            > D0 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A65E8C63E0, 16 bytes long.
 Data: < h ^            > A8 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A65E8C5850, 16 bytes long.
 Data: < h ^            > 80 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A65E8C65C0, 16 bytes long.
 Data: <Xh ^            > 58 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A65E8C6070, 16 bytes long.
 Data: <0h ^            > 30 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A65E8C5D00, 16 bytes long.
 Data: <   ^            > A0 14 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A65E8C14A0, 40 bytes long.
 Data: < ] ^       ^    > 00 5D 8C 5E A6 01 00 00 C0 F3 8A 5E A6 01 00 00 
{263} normal block at 0x000001A65E8C62F0, 16 bytes long.
 Data: < h ^            > 10 68 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A65E8C5FD0, 16 bytes long.
 Data: < g ^            > E8 67 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A65E8BFAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001A65E8C5C10, 16 bytes long.
 Data: < g ^            > C0 67 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A65E8C67C0, 992 bytes long.
 Data: < \ ^       ^    > 10 5C 8C 5E A6 01 00 00 D0 FA 8B 5E A6 01 00 00 
{95} normal block at 0x000001A65E8BFEF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001A65E8BD9A0, 16 bytes long.
 Data: <p  ^            > 70 12 8C 5E A6 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001A65E8C1270, 40 bytes long.
 Data: <   ^       ^    > A0 D9 8B 5E A6 01 00 00 F0 FE 8B 5E A6 01 00 00 
{72} normal block at 0x000001A65E8BD180, 16 bytes long.
 Data: <  ~             > 80 EA 7E F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A65E8BD400, 16 bytes long.
 Data: <@ ~             > 40 E9 7E F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A65E8BD900, 16 bytes long.
 Data: < W{             > F8 57 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A65E8BDC20, 16 bytes long.
 Data: < W{             > D8 57 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A65E8BD3B0, 16 bytes long.
 Data: <P {             > 50 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A65E8BD1D0, 16 bytes long.
 Data: <0 {             > 30 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A65E8BDAE0, 16 bytes long.
 Data: <  {             > E0 02 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A65E8BDDB0, 16 bytes long.
 Data: <  {             > 10 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A65E8BDCC0, 16 bytes long.
 Data: <p {             > 70 04 7B F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A65E8BDF40, 16 bytes long.
 Data: <  y             > 18 C0 79 F6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>