Task 38608465

Name	p38_A25_A08_r0_4-QUICO_ATM_OpenFF_p38-0-6-RND3226_2
Workunit	31561572
Created	14 Apr 2026, 16:24:38 UTC
Sent	14 Apr 2026, 16:24:55 UTC
Report deadline	19 Apr 2026, 16:24:55 UTC
Received	15 Apr 2026, 13:12:45 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	638103
Run time	3 hours 25 min 55 sec
CPU time	3 hours 17 min 59 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	44,485.19 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	687.83 MB
Peak swap size	6.97 GB
Peak disk usage	3.02 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:25:38 (25696): wrapper (7.9.26016): starting
23:25:38 (25696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
23:25:39 (25696): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:39 (25696): 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) : {3835185} normal block at 0x000002ACFCA5E870, 8 bytes long.
 Data: <        > 00 00 9F FC AC 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000002ACFCA65020, 1080 bytes long.
 Data: < f              > D0 66 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002ACFCA51EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:43:24 (22132): wrapper (7.9.26016): starting
11:43:24 (22132): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
15:12:04 (22132): C:/Windows/system32/cmd.exe exited; CPU time 11879.953125
15:12:04 (22132): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 233782320 bytes.
Dumping objects ->
{1627} normal block at 0x000001E7E9099820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1616} normal block at 0x000001E7E9099A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1605} normal block at 0x000001E7E9099C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1594} normal block at 0x000001E7E90997B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1583} normal block at 0x000001E7E9099890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1552} normal block at 0x000001E7E9080860, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001E7E907D780, 102 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) : {1538} normal block at 0x000001E7E909A4C0, 8 bytes long.
 Data: <  9     > 00 00 39 E9 E7 01 00 00 
{911} normal block at 0x000001E7E90807B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{300} normal block at 0x000001E7E9099D90, 8 bytes long.
 Data: <p       > 70 B1 09 E9 E7 01 00 00 
{291} normal block at 0x000001E7E9082850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001E7E909ACE0, 16 bytes long.
 Data: <x               > 78 B0 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E7E909A740, 16 bytes long.
 Data: <P               > 50 B0 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E7E9092380, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001E7E909A1A0, 16 bytes long.
 Data: <(               > 28 B0 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E7E909A420, 16 bytes long.
 Data: <                > 00 B0 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E7E909A7E0, 16 bytes long.
 Data: <                > D8 AF 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E7E909AC90, 16 bytes long.
 Data: <                > B0 AF 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E7E9099580, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001E7E909A560, 16 bytes long.
 Data: <                > E8 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E7E90928C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001E7E909AA10, 16 bytes long.
 Data: <                > C0 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E7E909A9C0, 16 bytes long.
 Data: <                > 98 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E7E909AC40, 16 bytes long.
 Data: <p               > 70 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E7E909A3D0, 16 bytes long.
 Data: <H               > 48 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E7E909A830, 16 bytes long.
 Data: <                > 20 F6 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E7E909A970, 16 bytes long.
 Data: <                > F8 F5 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E7E90926E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001E7E909A380, 16 bytes long.
 Data: <                > D0 F5 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E7E907F5D0, 320 bytes long.
 Data: <         &      > 80 A3 09 E9 E7 01 00 00 E0 26 09 E9 E7 01 00 00 
{270} normal block at 0x000001E7E909ABF0, 16 bytes long.
 Data: <                > 90 AF 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E7E9099E30, 16 bytes long.
 Data: <h               > 68 AF 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E7E9091D80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001E7E909A470, 16 bytes long.
 Data: <@               > 40 AF 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E7E9092320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001E7E909A790, 16 bytes long.
 Data: <                > 88 AE 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E7E909AB50, 16 bytes long.
 Data: <`               > 60 AE 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E7E909A150, 16 bytes long.
 Data: <8               > 38 AE 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E7E909A330, 16 bytes long.
 Data: <                > 10 AE 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E7E9099E80, 16 bytes long.
 Data: <                > E8 AD 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E7E909ABA0, 16 bytes long.
 Data: <                > C0 AD 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E7E909A920, 16 bytes long.
 Data: <0               > 30 9B 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E7E9099B30, 40 bytes long.
 Data: <        `       > 20 A9 09 E9 E7 01 00 00 60 08 08 E9 E7 01 00 00 
{256} normal block at 0x000001E7E909A2E0, 16 bytes long.
 Data: <                > A0 AD 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E7E909A600, 16 bytes long.
 Data: <x               > 78 AD 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E7E9091C00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001E7E909A290, 16 bytes long.
 Data: <P               > 50 AD 09 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001E7E909AD50, 992 bytes long.
 Data: <                > 90 A2 09 E9 E7 01 00 00 00 1C 09 E9 E7 01 00 00 
{88} normal block at 0x000001E7E9092860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001E7E908F840, 16 bytes long.
 Data: <                > 10 D7 07 E9 E7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001E7E907D710, 40 bytes long.
 Data: <@       `(      > 40 F8 08 E9 E7 01 00 00 60 28 09 E9 E7 01 00 00 
{65} normal block at 0x000001E7E908FA70, 16 bytes long.
 Data: <                > 80 EA A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E7E9090650, 16 bytes long.
 Data: <@               > 40 E9 A9 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E7E90905B0, 16 bytes long.
 Data: < W              > F8 57 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E7E908FC50, 16 bytes long.
 Data: < W              > D8 57 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E7E9090290, 16 bytes long.
 Data: <P               > 50 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E7E908F890, 16 bytes long.
 Data: <0               > 30 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E7E908FC00, 16 bytes long.
 Data: <                > E0 02 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E7E908F980, 16 bytes long.
 Data: <                > 10 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E7E908FE80, 16 bytes long.
 Data: <p               > 70 04 A6 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001E7E908FA20, 16 bytes long.
 Data: <                > 18 C0 A4 B4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>