Task 38642423

Name	PTP1B_A14_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_PTP1B-5-6-RND8915_0
Workunit	31589131
Created	6 May 2026, 15:18:42 UTC
Sent	6 May 2026, 15:18:44 UTC
Report deadline	11 May 2026, 15:18:44 UTC
Received	7 May 2026, 10:35:33 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	639329
Run time	7 hours 57 min 3 sec
CPU time	7 hours 48 min 35 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	4,537.74 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	594.58 MB
Peak swap size	9.61 GB
Peak disk usage	3.01 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:20:35 (20144): wrapper (7.9.26016): starting
17:20:35 (20144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A03_0.pdb
QB_A14_A03_0.xml
QB_A14_A03.inpcrd
QB_A14_A03_input.yaml
QB_A14_A03.pdb
QB_A14_A03.prmtop
QB_A14_A03_sys.xml
run.bat
run.sh
17:20:36 (20144): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:20:36 (20144): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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) : {3835531} normal block at 0x0000013CE7FADE70, 8 bytes long.
 Data: <    <   > 00 00 F7 E7 3C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000013CE7F9D6F0, 1080 bytes long.
 Data: < &              > 94 26 00 00 CD CD CD CD 08 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013CE7FA0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:02:23 (5768): wrapper (7.9.26016): starting
00:02:23 (5768): 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 "G:\Programme\BOINC\Data\slots\25\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
08:48:00 (1668): wrapper (7.9.26016): starting
08:48:00 (1668): 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 "G:\Programme\BOINC\Data\slots\25\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
12:35:02 (1668): C:/Windows/system32/cmd.exe exited; CPU time 13713.562500
12:35:02 (1668): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 234294400 bytes.
Dumping objects ->
{1965} normal block at 0x000001D4146B0790, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1954} normal block at 0x000001D4146C4B80, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1943} normal block at 0x000001D4146C4C60, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{1932} normal block at 0x000001D4146C4950, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1921} normal block at 0x000001D4146C4870, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{1890} normal block at 0x000001D4146AF290, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{1879} normal block at 0x000001D4146AB4D0, 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) : {1876} normal block at 0x000001D4146C59C0, 8 bytes long.
 Data: <  f     > 00 00 66 14 D4 01 00 00 
{1070} normal block at 0x000001D4146AC090, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x000001D4146C5FB0, 8 bytes long.
 Data: < gl     > 10 67 6C 14 D4 01 00 00 
{297} normal block at 0x000001D4146B1990, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001D4146C5880, 16 bytes long.
 Data: < fl             > 18 66 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D4146C5F60, 16 bytes long.
 Data: < el             > F0 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D4146C12E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001D4146C5A60, 16 bytes long.
 Data: < el             > C8 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D4146C5830, 16 bytes long.
 Data: < el             > A0 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D4146C5F10, 16 bytes long.
 Data: <xel             > 78 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D4146C5970, 16 bytes long.
 Data: <Pel             > 50 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D4146C4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001D4146C6050, 16 bytes long.
 Data: <( k             > 28 07 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D4146C15E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001D4146C5560, 16 bytes long.
 Data: <  k             > 00 07 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D4146C60F0, 16 bytes long.
 Data: <  k             > D8 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D4146C5EC0, 16 bytes long.
 Data: <  k             > B0 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D4146C5E70, 16 bytes long.
 Data: <  k             > 88 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D4146C5CE0, 16 bytes long.
 Data: <` k             > 60 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D4146C5650, 16 bytes long.
 Data: <8 k             > 38 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D4146C1580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001D4146C5790, 16 bytes long.
 Data: <  k             > 10 06 6B 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D4146B0610, 320 bytes long.
 Data: < Wl       l     > 90 57 6C 14 D4 01 00 00 80 15 6C 14 D4 01 00 00 
{276} normal block at 0x000001D4146C5740, 16 bytes long.
 Data: <0el             > 30 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D4146C5600, 16 bytes long.
 Data: < el             > 08 65 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D4146C1400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001D4146C6230, 16 bytes long.
 Data: < dl             > E0 64 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D4146C16A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001D4146C5B50, 16 bytes long.
 Data: <(dl             > 28 64 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D4146C5420, 16 bytes long.
 Data: < dl             > 00 64 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D4146C5510, 16 bytes long.
 Data: < cl             > D8 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D4146C5BF0, 16 bytes long.
 Data: < cl             > B0 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D4146C54C0, 16 bytes long.
 Data: < cl             > 88 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D4146C5D30, 16 bytes long.
 Data: <`cl             > 60 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D4146C5DD0, 16 bytes long.
 Data: < Hl             > 00 48 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D4146C4800, 40 bytes long.
 Data: < ]l       j     > D0 5D 6C 14 D4 01 00 00 90 F2 6A 14 D4 01 00 00 
{262} normal block at 0x000001D4146C5A10, 16 bytes long.
 Data: <@cl             > 40 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D4146C5330, 16 bytes long.
 Data: < cl             > 18 63 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D4146C0DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001D4146C5B00, 16 bytes long.
 Data: < bl             > F0 62 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D4146C62F0, 992 bytes long.
 Data: < [l       l     > 00 5B 6C 14 D4 01 00 00 A0 0D 6C 14 D4 01 00 00 
{94} normal block at 0x000001D4146C1220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001D4146BDB00, 16 bytes long.
 Data: < Kl             > F0 4B 6C 14 D4 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001D4146C4BF0, 40 bytes long.
 Data: <  k       l     > 00 DB 6B 14 D4 01 00 00 20 12 6C 14 D4 01 00 00 
{71} normal block at 0x000001D4146BD240, 16 bytes long.
 Data: <   a            > 80 EA B3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D4146BDA60, 16 bytes long.
 Data: <@  a            > 40 E9 B3 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D4146BD970, 16 bytes long.
 Data: < W a            > F8 57 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D4146BD0B0, 16 bytes long.
 Data: < W a            > D8 57 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D4146BD470, 16 bytes long.
 Data: <P  a            > 50 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D4146BDA10, 16 bytes long.
 Data: <0  a            > 30 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D4146BD1F0, 16 bytes long.
 Data: <   a            > E0 02 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D4146BD600, 16 bytes long.
 Data: <   a            > 10 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D4146BD9C0, 16 bytes long.
 Data: <p  a            > 70 04 B0 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D4146BD6F0, 16 bytes long.
 Data: <   a            > 18 C0 AE 61 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>