Task 38617552

Name	p38_2_A10_A06_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND9559_0
Workunit	31569194
Created	18 Apr 2026, 5:19:48 UTC
Sent	18 Apr 2026, 5:19:50 UTC
Report deadline	23 Apr 2026, 5:19:50 UTC
Received	18 Apr 2026, 15:00:54 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	642350
Run time	5 hours 30 min 5 sec
CPU time	5 hours 19 min 53 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	16,414.98 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	694.03 MB
Peak swap size	9.87 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:12:32 (614524): wrapper (7.9.26016): starting
03:12:32 (614524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
03:12:34 (614524): Library/usr/bin/tar.exe exited; CPU time 0.140625
03:12:34 (614524): 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) : {3835159} normal block at 0x000001FE81008690, 8 bytes long.
 Data: <  f     > 00 00 66 81 FE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FE81048080, 1080 bytes long.
 Data: <                > A0 DA 09 00 CD CD CD CD 20 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FE80FEFE40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:12:11 (638780): wrapper (7.9.26016): starting
07:12:11 (638780): 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
09:55:35 (638780): C:/Windows/system32/cmd.exe exited; CPU time 9644.421875
09:55:35 (638780): 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: 218706230 bytes.
Dumping objects ->
{1594} normal block at 0x00000288424B6CB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1583} normal block at 0x00000288424B6930, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1572} normal block at 0x00000288424B6AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1561} normal block at 0x00000288424B6D90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1550} normal block at 0x00000288424B6E00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1519} normal block at 0x00000288424BEF50, 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) : {1506} normal block at 0x00000288424BA1A0, 8 bytes long.
 Data: <  EB    > 00 00 45 42 88 02 00 00 
{304} normal block at 0x00000288424BA150, 8 bytes long.
 Data: <  KB    > 80 DD 4B 42 88 02 00 00 
{295} normal block at 0x00000288424A7E90, 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 0x00000288424BA5B0, 16 bytes long.
 Data: <  KB            > 88 DC 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000288424BA740, 16 bytes long.
 Data: <` KB            > 60 DC 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000288424B7430, 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 0x00000288424BA100, 16 bytes long.
 Data: <8 KB            > 38 DC 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000288424BAB00, 16 bytes long.
 Data: <  KB            > 10 DC 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000288424BA4C0, 16 bytes long.
 Data: <  KB            > E8 DB 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000288424BA0B0, 16 bytes long.
 Data: <  KB            > C0 DB 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000288424B6D20, 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 0x00000288424BAE20, 16 bytes long.
 Data: < 0MB            > 18 30 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000288424B70D0, 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 0x00000288424BABF0, 16 bytes long.
 Data: < /MB            > F0 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000288424BA7E0, 16 bytes long.
 Data: < /MB            > C8 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000288424BAAB0, 16 bytes long.
 Data: < /MB            > A0 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000288424BA470, 16 bytes long.
 Data: <x/MB            > 78 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000288424BA330, 16 bytes long.
 Data: <P/MB            > 50 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000288424BA830, 16 bytes long.
 Data: <(/MB            > 28 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000288424B7550, 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 0x00000288424BABA0, 16 bytes long.
 Data: < /MB            > 00 2F 4D 42 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000288424D2F00, 320 bytes long.
 Data: <  KB    PuKB    > A0 AB 4B 42 88 02 00 00 50 75 4B 42 88 02 00 00 
{274} normal block at 0x00000288424BA060, 16 bytes long.
 Data: <  KB            > A0 DB 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000288424B9FC0, 16 bytes long.
 Data: <x KB            > 78 DB 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000288424B77F0, 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 0x00000288424BA600, 16 bytes long.
 Data: <P KB            > 50 DB 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000288424B7190, 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 0x00000288424BA9C0, 16 bytes long.
 Data: <  KB            > 98 DA 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000288424BA560, 16 bytes long.
 Data: <p KB            > 70 DA 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000288424BAEC0, 16 bytes long.
 Data: <H KB            > 48 DA 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000288424BAA60, 16 bytes long.
 Data: <  KB            > 20 DA 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000288424BAD30, 16 bytes long.
 Data: <  KB            > F8 D9 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000288424BAA10, 16 bytes long.
 Data: <  KB            > D0 D9 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000288424BADD0, 16 bytes long.
 Data: <PoKB            > 50 6F 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000288424B6F50, 40 bytes long.
 Data: <  KB    P KB    > D0 AD 4B 42 88 02 00 00 50 EF 4B 42 88 02 00 00 
{260} normal block at 0x00000288424BA420, 16 bytes long.
 Data: <  KB            > B0 D9 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000288424BAB50, 16 bytes long.
 Data: <  KB            > 88 D9 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000288424B7610, 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 0x00000288424BA920, 16 bytes long.
 Data: <` KB            > 60 D9 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000288424BD960, 992 bytes long.
 Data: <  KB     vKB    > 20 A9 4B 42 88 02 00 00 10 76 4B 42 88 02 00 00 
{92} normal block at 0x00000288424B7130, 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 0x00000288424BAC40, 16 bytes long.
 Data: <`kKB            > 60 6B 4B 42 88 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000288424B6B60, 40 bytes long.
 Data: <@ KB    0qKB    > 40 AC 4B 42 88 02 00 00 30 71 4B 42 88 02 00 00 
{69} normal block at 0x00000288424BA970, 16 bytes long.
 Data: <  &             > 80 EA 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000288424C7C50, 16 bytes long.
 Data: <@ &             > 40 E9 26 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000288424C7BB0, 16 bytes long.
 Data: < W#             > F8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000288424C8510, 16 bytes long.
 Data: < W#             > D8 57 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000288424C8830, 16 bytes long.
 Data: <P #             > 50 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288424C84C0, 16 bytes long.
 Data: <0 #             > 30 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288424C8470, 16 bytes long.
 Data: <  #             > E0 02 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000288424C83D0, 16 bytes long.
 Data: <  #             > 10 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000288424C8330, 16 bytes long.
 Data: <p #             > 70 04 23 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000288424C7E30, 16 bytes long.
 Data: <  !             > 18 C0 21 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>