Task 38607380

Name	PTP1B_A08_A02_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-2-6-RND7537_1
Workunit	31560864
Created	14 Apr 2026, 10:00:06 UTC
Sent	14 Apr 2026, 10:00:10 UTC
Report deadline	19 Apr 2026, 10:00:10 UTC
Received	15 Apr 2026, 9:43:31 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651995
Run time	4 hours 7 min 47 sec
CPU time	3 hours 58 min 29 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	23,189.48 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	622.66 MB
Peak swap size	12.87 GB
Peak disk usage	3.00 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
23:58:16 (49844): wrapper (7.9.26016): starting
23:58:16 (49844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
23:58:17 (49844): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:58:18 (49844): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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) : {3835449} normal block at 0x0000027A3C96D150, 8 bytes long.
 Data: <   <z   > 00 00 93 3C 7A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000027A3C95D5E0, 1080 bytes long.
 Data: <p               > 70 B4 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000027A3C961010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:41:52 (12628): wrapper (7.9.26016): starting
08:41:52 (12628): 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:\Boinc\004\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
11:42:57 (12628): C:/Windows/system32/cmd.exe exited; CPU time 10835.906250
11:42:57 (12628): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 6792 bytes.
Total allocations: 344145976 bytes.
Dumping objects ->
{1891} normal block at 0x0000018D24E146E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1880} normal block at 0x0000018D24E10B10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1869} normal block at 0x0000018D24E10870, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{1858} normal block at 0x0000018D24E10810, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1847} normal block at 0x0000018D24E10750, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{1816} normal block at 0x0000018D24E14440, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1805} normal block at 0x0000018D24DFE6C0, 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) : {1802} normal block at 0x0000018D24E15370, 8 bytes long.
 Data: <   $    > 00 00 DC 24 8D 01 00 00 
{1026} normal block at 0x0000018D24DFE5F0, 140 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 0x0000018D24E15690, 8 bytes long.
 Data: < b $    > 00 62 E1 24 8D 01 00 00 
{289} normal block at 0x0000018D24DFEC70, 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 0x0000018D24E14F10, 16 bytes long.
 Data: < a $            > 08 61 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D24E15D70, 16 bytes long.
 Data: < ` $            > E0 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018D24E10270, 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 0x0000018D24E151E0, 16 bytes long.
 Data: < ` $            > B8 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D24E156E0, 16 bytes long.
 Data: < ` $            > 90 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D24E15640, 16 bytes long.
 Data: <h` $            > 68 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D24E15AF0, 16 bytes long.
 Data: <@` $            > 40 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018D24E14210, 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 0x0000018D24E15320, 16 bytes long.
 Data: <   $            > B8 FF DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018D24E10510, 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 0x0000018D24E15A00, 16 bytes long.
 Data: <   $            > 90 FF DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D24E15190, 16 bytes long.
 Data: <h  $            > 68 FF DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D24E155F0, 16 bytes long.
 Data: <@  $            > 40 FF DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D24E155A0, 16 bytes long.
 Data: <   $            > 18 FF DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D24E15550, 16 bytes long.
 Data: <   $            > F0 FE DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D24E15C30, 16 bytes long.
 Data: <   $            > C8 FE DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018D24E10FF0, 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 0x0000018D24E15140, 16 bytes long.
 Data: <   $            > A0 FE DF 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018D24DFFEA0, 320 bytes long.
 Data: <@Q $       $    > 40 51 E1 24 8D 01 00 00 F0 0F E1 24 8D 01 00 00 
{268} normal block at 0x0000018D24E15000, 16 bytes long.
 Data: < ` $            > 20 60 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D24E150F0, 16 bytes long.
 Data: < _ $            > F8 5F E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018D24E10F90, 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 0x0000018D24E15500, 16 bytes long.
 Data: < _ $            > D0 5F E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018D24E10AB0, 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 0x0000018D24E15CD0, 16 bytes long.
 Data: < _ $            > 18 5F E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D24E14EC0, 16 bytes long.
 Data: < ^ $            > F0 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D24E15050, 16 bytes long.
 Data: < ^ $            > C8 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018D24E14E70, 16 bytes long.
 Data: < ^ $            > A0 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018D24E153C0, 16 bytes long.
 Data: <x^ $            > 78 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018D24E159B0, 16 bytes long.
 Data: <P^ $            > 50 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018D24E152D0, 16 bytes long.
 Data: < E $            > 90 45 E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018D24E14590, 40 bytes long.
 Data: < R $    @D $    > D0 52 E1 24 8D 01 00 00 40 44 E1 24 8D 01 00 00 
{254} normal block at 0x0000018D24E154B0, 16 bytes long.
 Data: <0^ $            > 30 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018D24E14FB0, 16 bytes long.
 Data: < ^ $            > 08 5E E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000018D24E10690, 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 0x0000018D24E15280, 16 bytes long.
 Data: < ] $            > E0 5D E1 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000018D24E15DE0, 992 bytes long.
 Data: < R $       $    > 80 52 E1 24 8D 01 00 00 90 06 E1 24 8D 01 00 00 
{86} normal block at 0x0000018D24E110B0, 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 0x0000018D24E0D9E0, 16 bytes long.
 Data: <`  $            > 60 0F E0 24 8D 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000018D24E00F60, 40 bytes long.
 Data: <   $       $    > E0 D9 E0 24 8D 01 00 00 B0 10 E1 24 8D 01 00 00 
{63} normal block at 0x0000018D24E0D710, 16 bytes long.
 Data: <                > 80 EA 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018D24E0CB80, 16 bytes long.
 Data: <@               > 40 E9 19 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018D24E0CC70, 16 bytes long.
 Data: < W              > F8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018D24E0D5D0, 16 bytes long.
 Data: < W              > D8 57 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018D24E0D580, 16 bytes long.
 Data: <P               > 50 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018D24E0CD60, 16 bytes long.
 Data: <0               > 30 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018D24E0CD10, 16 bytes long.
 Data: <                > E0 02 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018D24E0D530, 16 bytes long.
 Data: <                > 10 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018D24E0CE50, 16 bytes long.
 Data: <p               > 70 04 16 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000018D24E0D030, 16 bytes long.
 Data: <                > 18 C0 14 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>