Task 38641136

Name	p38_3_A27_A17_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND6535_1
Workunit	31588261
Created	2 May 2026, 7:35:50 UTC
Sent	2 May 2026, 7:36:00 UTC
Report deadline	7 May 2026, 7:36:00 UTC
Received	7 May 2026, 14:48:10 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	583958
Run time	11 hours 6 min 11 sec
CPU time	10 hours 34 min 24 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	5,159.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	677.16 MB
Peak swap size	3.72 GB
Peak disk usage	3.14 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:50:23 (6716): wrapper (7.9.26016): starting
09:50:23 (6716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
09:50:24 (6716): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:50:24 (6716): 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.
17:10:57 (33476): wrapper (7.9.26016): starting
17:10:57 (33476): 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.
18:52:29 (13336): wrapper (7.9.26016): starting
18:52:29 (13336): 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.
10:09:47 (11808): wrapper (7.9.26016): starting
10:09:47 (11808): 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.
13:28:34 (15484): wrapper (7.9.26016): starting
13:28:34 (15484): 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.
15:12:41 (27296): wrapper (7.9.26016): starting
15:12:41 (27296): 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.
09:54:56 (24740): wrapper (7.9.26016): starting
09:54:56 (24740): 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
12:00:17 (24740): C:/Windows/system32/cmd.exe exited; CPU time 7459.281250
12:00:17 (24740): 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: 95552716 bytes.
Dumping objects ->
{1542} normal block at 0x000001EBF488F5C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1531} normal block at 0x000001EBF488F2B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1520} normal block at 0x000001EBF488F240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1509} normal block at 0x000001EBF488F4E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1498} normal block at 0x000001EBF488F860, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1467} normal block at 0x000001EBF4876700, 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) : {1454} normal block at 0x000001EBF48946A0, 8 bytes long.
 Data: <        > 00 00 1B F6 EB 01 00 00 
{304} normal block at 0x000001EBF4894100, 8 bytes long.
 Data: < T      > 90 54 89 F4 EB 01 00 00 
{295} normal block at 0x000001EBF487DC70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EBF48946F0, 16 bytes long.
 Data: < S              > 98 53 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EBF4894A60, 16 bytes long.
 Data: <pS              > 70 53 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EBF488DC40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EBF4894830, 16 bytes long.
 Data: <HS              > 48 53 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBF4894790, 16 bytes long.
 Data: < S              > 20 53 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EBF48940B0, 16 bytes long.
 Data: < R              > F8 52 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EBF48949C0, 16 bytes long.
 Data: < R              > D0 52 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EBF488F630, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EBF4895000, 16 bytes long.
 Data: < f              > 98 66 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EBF488DAC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EBF4894F10, 16 bytes long.
 Data: <pf              > 70 66 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EBF4894DD0, 16 bytes long.
 Data: <Hf              > 48 66 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EBF4894EC0, 16 bytes long.
 Data: < f              > 20 66 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EBF4894510, 16 bytes long.
 Data: < e              > F8 65 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EBF4894D30, 16 bytes long.
 Data: < e              > D0 65 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EBF4894FB0, 16 bytes long.
 Data: < e              > A8 65 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EBF488D5E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EBF48944C0, 16 bytes long.
 Data: < e              > 80 65 87 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EBF4876580, 320 bytes long.
 Data: < D              > C0 44 89 F4 EB 01 00 00 E0 D5 88 F4 EB 01 00 00 
{274} normal block at 0x000001EBF4894E20, 16 bytes long.
 Data: < R              > B0 52 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EBF4894880, 16 bytes long.
 Data: < R              > 88 52 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EBF488DEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EBF4894D80, 16 bytes long.
 Data: <`R              > 60 52 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EBF488D940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EBF4894470, 16 bytes long.
 Data: < Q              > A8 51 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EBF4894420, 16 bytes long.
 Data: < Q              > 80 51 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBF4894650, 16 bytes long.
 Data: <XQ              > 58 51 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EBF4894F60, 16 bytes long.
 Data: <0Q              > 30 51 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EBF48941A0, 16 bytes long.
 Data: < Q              > 08 51 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EBF4894740, 16 bytes long.
 Data: < P              > E0 50 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EBF4894C90, 16 bytes long.
 Data: <@               > 40 F9 88 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EBF488F940, 40 bytes long.
 Data: < L       g      > 90 4C 89 F4 EB 01 00 00 00 67 87 F4 EB 01 00 00 
{260} normal block at 0x000001EBF4894970, 16 bytes long.
 Data: < P              > C0 50 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EBF4894290, 16 bytes long.
 Data: < P              > 98 50 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EBF488E060, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EBF4894BF0, 16 bytes long.
 Data: <pP              > 70 50 89 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EBF4895070, 992 bytes long.
 Data: < K      `       > F0 4B 89 F4 EB 01 00 00 60 E0 88 F4 EB 01 00 00 
{92} normal block at 0x000001EBF488D8E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EBF4889530, 16 bytes long.
 Data: <p               > 70 F4 88 F4 EB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EBF488F470, 40 bytes long.
 Data: <0               > 30 95 88 F4 EB 01 00 00 E0 D8 88 F4 EB 01 00 00 
{69} normal block at 0x000001EBF4888630, 16 bytes long.
 Data: <                > 80 EA CD 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EBF4888E50, 16 bytes long.
 Data: <@               > 40 E9 CD 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EBF4888860, 16 bytes long.
 Data: < W              > F8 57 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EBF4888B30, 16 bytes long.
 Data: < W              > D8 57 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EBF4888F90, 16 bytes long.
 Data: <P               > 50 04 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EBF4888F40, 16 bytes long.
 Data: <0               > 30 04 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EBF4888C20, 16 bytes long.
 Data: <                > E0 02 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EBF4888C70, 16 bytes long.
 Data: <                > 10 04 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EBF48891C0, 16 bytes long.
 Data: <p               > 70 04 CA 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EBF4888EF0, 16 bytes long.
 Data: <                > 18 C0 C8 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>