Task 38636139

Name	p38_3_A04_A03_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9542_0
Workunit	31584432
Created	28 Apr 2026, 23:59:25 UTC
Sent	28 Apr 2026, 23:59:41 UTC
Report deadline	3 May 2026, 23:59:41 UTC
Received	30 Apr 2026, 13:49:27 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652266
Run time	18 hours 10 min 52 sec
CPU time	17 hours 44 min 27 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,909.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	695.96 MB
Peak swap size	8.35 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:37:24 (15972): wrapper (7.9.26016): starting
16:37:24 (15972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
16:37:44 (15972): Library/usr/bin/tar.exe exited; CPU time 0.062500
16:37:44 (15972): 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) : {3835401} normal block at 0x0000014365DCD2C0, 8 bytes long.
 Data: <   eC   > 00 00 D5 65 43 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000014367A8CC50, 1080 bytes long.
 Data: <$B              > 24 42 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014365DC12E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:55:19 (24264): wrapper (7.9.26016): starting
19:55:19 (24264): 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) : {1745} normal block at 0x00000199750C7CA0, 8 bytes long.
 Data: <   u    > 00 00 08 75 99 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000199750C8900, 1080 bytes long.
 Data: < %              > D4 25 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
21:37:17 (5212): wrapper (7.9.26016): starting
21:37:17 (5212): 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
15:47:25 (5212): C:/Windows/system32/cmd.exe exited; CPU time 63867.359375
15:47:25 (5212): 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: 1130521494 bytes.
Dumping objects ->
{1833} normal block at 0x000001EB763B54E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1822} normal block at 0x000001EB763B5080, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1811} normal block at 0x000001EB763B5320, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1800} normal block at 0x000001EB763B5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1789} normal block at 0x000001EB763B5400, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1758} normal block at 0x000001EB7639F5C0, 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) : {1745} normal block at 0x000001EB763B6640, 8 bytes long.
 Data: <   v    > 00 00 8C 76 EB 01 00 00 
{307} normal block at 0x000001EB763B5C40, 8 bytes long.
 Data: <@n;v    > 40 6E 3B 76 EB 01 00 00 
{298} normal block at 0x000001EB763A25C0, 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 0x000001EB763B65F0, 16 bytes long.
 Data: <Hm;v            > 48 6D 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EB763B5BA0, 16 bytes long.
 Data: < m;v            > 20 6D 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EB763B03C0, 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 0x000001EB763B6190, 16 bytes long.
 Data: < l;v            > F8 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB763B65A0, 16 bytes long.
 Data: < l;v            > D0 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB763B5B50, 16 bytes long.
 Data: < l;v            > A8 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EB763B6500, 16 bytes long.
 Data: < l;v            > 80 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB763B4EC0, 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 0x000001EB763B5A60, 16 bytes long.
 Data: <x,:v            > 78 2C 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB763AF820, 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 0x000001EB763B6820, 16 bytes long.
 Data: <P,:v            > 50 2C 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB763B64B0, 16 bytes long.
 Data: <(,:v            > 28 2C 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EB763B6050, 16 bytes long.
 Data: < ,:v            > 00 2C 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EB763B6230, 16 bytes long.
 Data: < +:v            > D8 2B 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB763B5B00, 16 bytes long.
 Data: < +:v            > B0 2B 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB763B6410, 16 bytes long.
 Data: < +:v            > 88 2B 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB763B0540, 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 0x000001EB763B5CE0, 16 bytes long.
 Data: <`+:v            > 60 2B 3A 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB763A2B60, 320 bytes long.
 Data: < \;v    @ ;v    > E0 5C 3B 76 EB 01 00 00 40 05 3B 76 EB 01 00 00 
{277} normal block at 0x000001EB763B6460, 16 bytes long.
 Data: <`l;v            > 60 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EB763B67D0, 16 bytes long.
 Data: <8l;v            > 38 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB763AF7C0, 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 0x000001EB763B6320, 16 bytes long.
 Data: < l;v            > 10 6C 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB763B0420, 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 0x000001EB763B6730, 16 bytes long.
 Data: <Xk;v            > 58 6B 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EB763B6780, 16 bytes long.
 Data: <0k;v            > 30 6B 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB763B5C90, 16 bytes long.
 Data: < k;v            > 08 6B 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EB763B6000, 16 bytes long.
 Data: < j;v            > E0 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB763B5AB0, 16 bytes long.
 Data: < j;v            > B8 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB763B6690, 16 bytes long.
 Data: < j;v            > 90 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB763B5BF0, 16 bytes long.
 Data: <@R;v            > 40 52 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB763B5240, 40 bytes long.
 Data: < [;v      9v    > F0 5B 3B 76 EB 01 00 00 C0 F5 39 76 EB 01 00 00 
{263} normal block at 0x000001EB763B62D0, 16 bytes long.
 Data: <pj;v            > 70 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB763B5F10, 16 bytes long.
 Data: <Hj;v            > 48 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB763AF760, 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 0x000001EB763B66E0, 16 bytes long.
 Data: < j;v            > 20 6A 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB763B6A20, 992 bytes long.
 Data: < f;v    ` :v    > E0 66 3B 76 EB 01 00 00 60 F7 3A 76 EB 01 00 00 
{95} normal block at 0x000001EB763AF940, 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 0x000001EB763AD5F0, 16 bytes long.
 Data: < R;v            > B0 52 3B 76 EB 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001EB763B52B0, 40 bytes long.
 Data: <  :v    @ :v    > F0 D5 3A 76 EB 01 00 00 40 F9 3A 76 EB 01 00 00 
{72} normal block at 0x000001EB763AE130, 16 bytes long.
 Data: <  %             > 80 EA 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EB763AD8C0, 16 bytes long.
 Data: <@ %             > 40 E9 25 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EB763AD550, 16 bytes long.
 Data: < W"             > F8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EB763ADFF0, 16 bytes long.
 Data: < W"             > D8 57 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EB763AD640, 16 bytes long.
 Data: <P "             > 50 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB763AE270, 16 bytes long.
 Data: <0 "             > 30 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB763ADD20, 16 bytes long.
 Data: <  "             > E0 02 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB763AD5A0, 16 bytes long.
 Data: <  "             > 10 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB763AD500, 16 bytes long.
 Data: <p "             > 70 04 22 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB763ADA50, 16 bytes long.
 Data: <                > 18 C0 20 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>