Task 38622303

Name	p38_2_A31_A11_r0_4-QUICO_ATM_GAFF2_NAGL_p38_2-5-6-RND6151_0
Workunit	31573092
Created	20 Apr 2026, 16:20:57 UTC
Sent	20 Apr 2026, 16:21:09 UTC
Report deadline	25 Apr 2026, 16:21:09 UTC
Received	22 Apr 2026, 1:55:16 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	606795
Run time	15 hours 22 min 5 sec
CPU time	15 hours 22 min 5 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,744.79 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	622.96 MB
Peak swap size	5.32 GB
Peak disk usage	3.08 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:08:07 (32500): wrapper (7.9.26016): starting
20:08:07 (32500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
20:08:08 (32500): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:08:08 (32500): 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) : {3835141} normal block at 0x0000026B3009D650, 8 bytes long.
 Data: <  Q0k   > 00 00 51 30 6B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000026B3008D800, 1080 bytes long.
 Data: <        P       > E0 B8 00 00 CD CD CD CD 50 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026B30090E60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:56:47 (22144): wrapper (7.9.26016): starting
07:56:47 (22144): 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) : {1487} normal block at 0x000001A67B2F6100, 8 bytes long.
 Data: <  x{    > 00 00 78 7B A6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001A67B2F68B0, 1080 bytes long.
 Data: < (              > 84 28 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
09:12:25 (41768): wrapper (7.9.26016): starting
09:12:25 (41768): 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
19:54:34 (41768): C:/Windows/system32/cmd.exe exited; CPU time 37643.359375
19:54:34 (41768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 761690972 bytes.
Dumping objects ->
{1576} normal block at 0x000002146C7C7210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1565} normal block at 0x000002146C7C6DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1554} normal block at 0x000002146C7C7050, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1543} normal block at 0x000002146C7C6F00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1532} normal block at 0x000002146C7C6FE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1501} normal block at 0x000002146C7B08C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1490} normal block at 0x000002146C7AB480, 140 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) : {1487} normal block at 0x000002146C7C8430, 8 bytes long.
 Data: <  sl    > 00 00 73 6C 14 02 00 00 
{887} normal block at 0x000002146C7B0440, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x000002146C7C8340, 8 bytes long.
 Data: <  |l    > C0 88 7C 6C 14 02 00 00 
{296} normal block at 0x000002146C7B19A0, 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 0x000002146C7C82F0, 16 bytes long.
 Data: <  |l            > C8 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002146C7C7B70, 16 bytes long.
 Data: <  |l            > A0 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002146C7C1610, 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 0x000002146C7C8250, 16 bytes long.
 Data: <x |l            > 78 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002146C7C81B0, 16 bytes long.
 Data: <P |l            > 50 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002146C7C7850, 16 bytes long.
 Data: <( |l            > 28 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002146C7C7F30, 16 bytes long.
 Data: <  |l            > 00 87 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002146C7C6E20, 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 0x000002146C7C82A0, 16 bytes long.
 Data: <X {l            > 58 08 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002146C7C0BF0, 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 0x000002146C7C7BC0, 16 bytes long.
 Data: <0 {l            > 30 08 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002146C7C7C10, 16 bytes long.
 Data: <  {l            > 08 08 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002146C7C7E90, 16 bytes long.
 Data: <  {l            > E0 07 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002146C7C7760, 16 bytes long.
 Data: <  {l            > B8 07 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002146C7C7530, 16 bytes long.
 Data: <  {l            > 90 07 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002146C7C7710, 16 bytes long.
 Data: <h {l            > 68 07 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002146C7C11F0, 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 0x000002146C7C76C0, 16 bytes long.
 Data: <@ {l            > 40 07 7B 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002146C7B0740, 320 bytes long.
 Data: < v|l      |l    > C0 76 7C 6C 14 02 00 00 F0 11 7C 6C 14 02 00 00 
{275} normal block at 0x000002146C7C7670, 16 bytes long.
 Data: <  |l            > E0 86 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002146C7C8200, 16 bytes long.
 Data: <  |l            > B8 86 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002146C7C1190, 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 0x000002146C7C7DF0, 16 bytes long.
 Data: <  |l            > 90 86 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002146C7C10D0, 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 0x000002146C7C7940, 16 bytes long.
 Data: <  |l            > D8 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002146C7C8160, 16 bytes long.
 Data: <  |l            > B0 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002146C7C7D50, 16 bytes long.
 Data: <  |l            > 88 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002146C7C7EE0, 16 bytes long.
 Data: <` |l            > 60 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002146C7C7D00, 16 bytes long.
 Data: <8 |l            > 38 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002146C7C7F80, 16 bytes long.
 Data: <  |l            > 10 85 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002146C7C7580, 16 bytes long.
 Data: <`s|l            > 60 73 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002146C7C7360, 40 bytes long.
 Data: < u|l      {l    > 80 75 7C 6C 14 02 00 00 C0 08 7B 6C 14 02 00 00 
{261} normal block at 0x000002146C7C7FD0, 16 bytes long.
 Data: <  |l            > F0 84 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002146C7C7DA0, 16 bytes long.
 Data: <  |l            > C8 84 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002146C7C1010, 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 0x000002146C7C8110, 16 bytes long.
 Data: <  |l            > A0 84 7C 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002146C7C84A0, 992 bytes long.
 Data: <  |l      |l    > 10 81 7C 6C 14 02 00 00 10 10 7C 6C 14 02 00 00 
{93} normal block at 0x000002146C7C17F0, 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 0x000002146C7BD950, 16 bytes long.
 Data: <  zl            > 10 C2 7A 6C 14 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002146C7AC210, 40 bytes long.
 Data: <P {l      |l    > 50 D9 7B 6C 14 02 00 00 F0 17 7C 6C 14 02 00 00 
{70} normal block at 0x000002146C7BDB80, 16 bytes long.
 Data: <                > 80 EA F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002146C7BD8B0, 16 bytes long.
 Data: <@               > 40 E9 F7 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002146C7BD590, 16 bytes long.
 Data: < W              > F8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002146C7BDF90, 16 bytes long.
 Data: < W              > D8 57 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002146C7BD3B0, 16 bytes long.
 Data: <P               > 50 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002146C7BD860, 16 bytes long.
 Data: <0               > 30 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002146C7BDE00, 16 bytes long.
 Data: <                > E0 02 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002146C7BDC70, 16 bytes long.
 Data: <                > 10 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002146C7BD680, 16 bytes long.
 Data: <p               > 70 04 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002146C7BD810, 16 bytes long.
 Data: <                > 18 C0 F2 82 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>