Task 38616944

Name	p38_2_A04_A29_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND9267_0
Workunit	31568697
Created	18 Apr 2026, 0:21:58 UTC
Sent	18 Apr 2026, 0:22:02 UTC
Report deadline	23 Apr 2026, 0:22:02 UTC
Received	22 Apr 2026, 11:01:22 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	601458
Run time	1 days 11 hours 37 min 52 sec
CPU time	1 days 11 hours 27 min 6 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	1,134.43 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	642.82 MB
Peak swap size	6.69 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:44:47 (30388): wrapper (7.9.26016): starting
10:44:47 (30388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
10:44:49 (30388): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:44:49 (30388): 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\3\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\3\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) : {3835113} normal block at 0x00000289F7B5DC90, 8 bytes long.
 Data: <        > 00 00 10 F8 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000289F7B4D670, 1080 bytes long.
 Data: <                > D8 B6 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000289F7B51080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:37:46 (5880): wrapper (7.9.26016): starting
20:37:46 (5880): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1468} normal block at 0x00000132B4A15F90, 8 bytes long.
 Data: <    2   > 00 00 ED B4 32 01 00 00 
..\lib\diagnostics_win.cpp(417) : {299} normal block at 0x00000132B4A16880, 1080 bytes long.
 Data: <lr              > 6C 72 00 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
21:13:14 (16568): wrapper (7.9.26016): starting
21:13:14 (16568): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
05:00:03 (16568): C:/Windows/system32/cmd.exe exited; CPU time 27883.062500
05:00:03 (16568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 436021813 bytes.
Dumping objects ->
{1555} normal block at 0x000001D5940B4C60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1544} normal block at 0x000001D5940B49C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x000001D5940B4B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1522} normal block at 0x000001D5940B4BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1511} normal block at 0x000001D5940B4AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1480} normal block at 0x000001D59409C0B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1469} normal block at 0x000001D59409B450, 85 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) : {1466} normal block at 0x000001D5940B52A0, 8 bytes long.
 Data: <  T     > 00 00 54 94 D5 01 00 00 
{872} normal block at 0x000001D59409C010, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x000001D5940B5CA0, 8 bytes long.
 Data: <0f      > 30 66 0B 94 D5 01 00 00 
{289} normal block at 0x000001D5940A2210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001D5940B5430, 16 bytes long.
 Data: <8e              > 38 65 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D5940B5DE0, 16 bytes long.
 Data: < e              > 10 65 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D5940B0840, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001D5940B57A0, 16 bytes long.
 Data: < d              > E8 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D5940B5D40, 16 bytes long.
 Data: < d              > C0 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D5940B6150, 16 bytes long.
 Data: < d              > 98 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D5940B5C00, 16 bytes long.
 Data: <pd              > 70 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D5940B4B80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001D5940B5700, 16 bytes long.
 Data: <                > C8 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D5940B10E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001D5940B6100, 16 bytes long.
 Data: <                > A0 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D5940B5660, 16 bytes long.
 Data: <x               > 78 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D5940B61A0, 16 bytes long.
 Data: <P               > 50 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D5940B53E0, 16 bytes long.
 Data: <(               > 28 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D5940B5750, 16 bytes long.
 Data: <                > 00 F1 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D5940B5390, 16 bytes long.
 Data: <                > D8 F0 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D5940B1140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001D5940B60B0, 16 bytes long.
 Data: <                > B0 F0 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D59409F0B0, 320 bytes long.
 Data: < `      @       > B0 60 0B 94 D5 01 00 00 40 11 0B 94 D5 01 00 00 
{268} normal block at 0x000001D5940B5610, 16 bytes long.
 Data: <Pd              > 50 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D5940B5BB0, 16 bytes long.
 Data: <(d              > 28 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D5940B0A80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001D5940B5F70, 16 bytes long.
 Data: < d              > 00 64 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D5940B0960, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001D5940B6060, 16 bytes long.
 Data: <Hc              > 48 63 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D5940B55C0, 16 bytes long.
 Data: < c              > 20 63 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D5940B5B60, 16 bytes long.
 Data: < b              > F8 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D5940B5980, 16 bytes long.
 Data: < b              > D0 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D5940B56B0, 16 bytes long.
 Data: < b              > A8 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D5940B5250, 16 bytes long.
 Data: < b              > 80 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D5940B5A70, 16 bytes long.
 Data: <PI              > 50 49 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D5940B4950, 40 bytes long.
 Data: <pZ              > 70 5A 0B 94 D5 01 00 00 B0 C0 09 94 D5 01 00 00 
{254} normal block at 0x000001D5940B5CF0, 16 bytes long.
 Data: <`b              > 60 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D5940B5C50, 16 bytes long.
 Data: <8b              > 38 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D5940B1500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001D5940B5B10, 16 bytes long.
 Data: < b              > 10 62 0B 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001D5940B6210, 992 bytes long.
 Data: < [              > 10 5B 0B 94 D5 01 00 00 00 15 0B 94 D5 01 00 00 
{86} normal block at 0x000001D5940B0900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001D5940AD7B0, 16 bytes long.
 Data: <                > B0 ED 09 94 D5 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001D59409EDB0, 40 bytes long.
 Data: <                > B0 D7 0A 94 D5 01 00 00 00 09 0B 94 D5 01 00 00 
{63} normal block at 0x000001D5940AD670, 16 bytes long.
 Data: <  LF            > 80 EA 4C 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D5940AD1C0, 16 bytes long.
 Data: <@ LF            > 40 E9 4C 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D5940AD490, 16 bytes long.
 Data: < WIF            > F8 57 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D5940ACFE0, 16 bytes long.
 Data: < WIF            > D8 57 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D5940AD760, 16 bytes long.
 Data: <P IF            > 50 04 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D5940ADE40, 16 bytes long.
 Data: <0 IF            > 30 04 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D5940AD5D0, 16 bytes long.
 Data: <  IF            > E0 02 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D5940ADD00, 16 bytes long.
 Data: <  IF            > 10 04 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D5940AD440, 16 bytes long.
 Data: <p IF            > 70 04 49 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D5940ADDF0, 16 bytes long.
 Data: <  GF            > 18 C0 47 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>