Task 38608281

Name	hif2a_A17_A16_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND0041_0
Workunit	31561687
Created	14 Apr 2026, 15:21:11 UTC
Sent	14 Apr 2026, 15:33:27 UTC
Report deadline	19 Apr 2026, 15:33:27 UTC
Received	14 Apr 2026, 18:42:15 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	615648
Run time	2 hours 28 min 54 sec
CPU time	2 hours 21 min 5 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,153.09 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	467.89 MB
Peak swap size	12.54 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:46:29 (35548): wrapper (7.9.26016): starting
17:46:29 (35548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
17:46:30 (35548): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:46:30 (35548): 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\1\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\1\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.
19:45:07 (24768): wrapper (7.9.26016): starting
19:45:07 (24768): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1533} normal block at 0x0000019CB95F6EF0, 8 bytes long.
 Data: <        > 00 00 A9 B9 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000019CB95F7BA0, 1080 bytes long.
 Data: <                > 14 0F 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 
Object dump complete.
20:05:20 (7364): wrapper (7.9.26016): starting
20:05:20 (7364): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
20:41:58 (7364): C:/Windows/system32/cmd.exe exited; CPU time 2057.812500
20:41:58 (7364): 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: 38877584 bytes.
Dumping objects ->
{1621} normal block at 0x0000026B66945AB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1610} normal block at 0x0000026B66945CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1599} normal block at 0x0000026B66945B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1588} normal block at 0x0000026B66945F80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1577} normal block at 0x0000026B66945C70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1546} normal block at 0x0000026B669325D0, 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) : {1533} normal block at 0x0000026B669475E0, 8 bytes long.
 Data: <   fk   > 00 00 E3 66 6B 02 00 00 
{305} normal block at 0x0000026B66947270, 8 bytes long.
 Data: <   fk   > 00 86 94 66 6B 02 00 00 
{296} normal block at 0x0000026B66933880, 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 0x0000026B66947F90, 16 bytes long.
 Data: <   fk           > 08 85 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026B66947450, 16 bytes long.
 Data: <   fk           > E0 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026B66941760, 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 0x0000026B669479F0, 16 bytes long.
 Data: <   fk           > B8 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026B669479A0, 16 bytes long.
 Data: <   fk           > 90 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026B669478B0, 16 bytes long.
 Data: <h  fk           > 68 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026B66947D10, 16 bytes long.
 Data: <@  fk           > 40 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026B66945B90, 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 0x0000026B66947810, 16 bytes long.
 Data: <   fk           > A8 10 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026B66941B20, 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 0x0000026B66948170, 16 bytes long.
 Data: <   fk           > 80 10 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026B66947540, 16 bytes long.
 Data: <X  fk           > 58 10 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026B66947950, 16 bytes long.
 Data: <0  fk           > 30 10 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026B66947F40, 16 bytes long.
 Data: <   fk           > 08 10 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026B66947720, 16 bytes long.
 Data: <   fk           > E0 0F 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026B66947DB0, 16 bytes long.
 Data: <   fk           > B8 0F 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026B669413A0, 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 0x0000026B66947A40, 16 bytes long.
 Data: <   fk           > 90 0F 93 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000026B66930F90, 320 bytes long.
 Data: <@z fk      fk   > 40 7A 94 66 6B 02 00 00 A0 13 94 66 6B 02 00 00 
{275} normal block at 0x0000026B66947EF0, 16 bytes long.
 Data: <   fk           > 20 84 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026B669480D0, 16 bytes long.
 Data: <   fk           > F8 83 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026B669416A0, 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 0x0000026B66947900, 16 bytes long.
 Data: <   fk           > D0 83 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026B66941AC0, 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 0x0000026B66947680, 16 bytes long.
 Data: <   fk           > 18 83 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026B669477C0, 16 bytes long.
 Data: <   fk           > F0 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026B66948080, 16 bytes long.
 Data: <   fk           > C8 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026B66947C70, 16 bytes long.
 Data: <   fk           > A0 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026B66947860, 16 bytes long.
 Data: <x  fk           > 78 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026B66947CC0, 16 bytes long.
 Data: <P  fk           > 50 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026B66947770, 16 bytes long.
 Data: < ^ fk           > A0 5E 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026B66945EA0, 40 bytes long.
 Data: <pw fk    % fk   > 70 77 94 66 6B 02 00 00 D0 25 93 66 6B 02 00 00 
{261} normal block at 0x0000026B66947360, 16 bytes long.
 Data: <0  fk           > 30 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026B66947E50, 16 bytes long.
 Data: <   fk           > 08 82 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026B66941A00, 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 0x0000026B66947630, 16 bytes long.
 Data: <   fk           > E0 81 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026B669481E0, 992 bytes long.
 Data: <0v fk      fk   > 30 76 94 66 6B 02 00 00 00 1A 94 66 6B 02 00 00 
{93} normal block at 0x0000026B66941640, 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 0x0000026B6693F4C0, 16 bytes long.
 Data: <`` fk           > 60 60 94 66 6B 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000026B66946060, 40 bytes long.
 Data: <   fk   @  fk   > C0 F4 93 66 6B 02 00 00 40 16 94 66 6B 02 00 00 
{70} normal block at 0x0000026B6693F6F0, 16 bytes long.
 Data: <                > 80 EA 89 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026B6693F470, 16 bytes long.
 Data: <@               > 40 E9 89 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026B6693F150, 16 bytes long.
 Data: < W              > F8 57 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026B6693F380, 16 bytes long.
 Data: < W              > D8 57 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026B6693F240, 16 bytes long.
 Data: <P               > 50 04 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026B6693FC40, 16 bytes long.
 Data: <0               > 30 04 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026B6693F8D0, 16 bytes long.
 Data: <                > E0 02 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026B6693FBF0, 16 bytes long.
 Data: <                > 10 04 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026B6693FBA0, 16 bytes long.
 Data: <p               > 70 04 86 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026B6693FD30, 16 bytes long.
 Data: <                > 18 C0 84 A1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>