Task 38607649

Name	p38_A27_A06_r0_2-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND7018_0
Workunit	31561106
Created	14 Apr 2026, 12:27:08 UTC
Sent	14 Apr 2026, 12:27:17 UTC
Report deadline	19 Apr 2026, 12:27:17 UTC
Received	15 Apr 2026, 10:42:46 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	619721
Run time	4 hours 29 min 25 sec
CPU time	4 hours 29 min 25 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	50,489.32 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	669.91 MB
Peak swap size	13.04 GB
Peak disk usage	4.18 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
04:41:35 (51364): wrapper (7.9.26016): starting
04:41:35 (51364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A06_0.pdb
QB_A27_A06_0.xml
QB_A27_A06.inpcrd
QB_A27_A06_input.yaml
QB_A27_A06.pdb
QB_A27_A06.prmtop
QB_A27_A06_sys.xml
run.bat
run.sh
04:41:36 (51364): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:41:36 (51364): 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\005\slots\4\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\005\slots\4\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.
08:46:37 (23656): wrapper (7.9.26016): starting
08:46:37 (23656): 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\005\slots\4\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
12:39:24 (23656): C:/Windows/system32/cmd.exe exited; CPU time 11940.828125
12:39:24 (23656): 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: 62072 bytes.
Total allocations: 444627486 bytes.
Dumping objects ->
{1901} normal block at 0x0000011A744F48E0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1890} normal block at 0x0000011A744F0D40, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1879} normal block at 0x0000011A744F1460, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{1868} normal block at 0x0000011A744F08C0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1857} normal block at 0x0000011A744F0AA0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{1826} normal block at 0x0000011A744F4A30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{1815} normal block at 0x0000011A744DB4F0, 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) : {1812} normal block at 0x0000011A744F59C0, 8 bytes long.
 Data: <  It    > 00 00 49 74 1A 01 00 00 
{1035} normal block at 0x0000011A744DE330, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x0000011A744F5970, 8 bytes long.
 Data: < gOt    > 10 67 4F 74 1A 01 00 00 
{298} normal block at 0x0000011A744E19B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000011A744F53D0, 16 bytes long.
 Data: < fOt            > 18 66 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000011A744F5DD0, 16 bytes long.
 Data: < eOt            > F0 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000011A744F0860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000011A744F5E20, 16 bytes long.
 Data: < eOt            > C8 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000011A744F5D80, 16 bytes long.
 Data: < eOt            > A0 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011A744F5600, 16 bytes long.
 Data: <xeOt            > 78 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000011A744F5D30, 16 bytes long.
 Data: <PeOt            > 50 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011A744F4B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000011A744F5330, 16 bytes long.
 Data: <H Nt            > 48 07 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000011A744F1700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000011A744F5CE0, 16 bytes long.
 Data: <  Nt            > 20 07 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011A744F6280, 16 bytes long.
 Data: <  Nt            > F8 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011A744F5C90, 16 bytes long.
 Data: <  Nt            > D0 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000011A744F5C40, 16 bytes long.
 Data: <  Nt            > A8 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011A744F55B0, 16 bytes long.
 Data: <  Nt            > 80 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000011A744F58D0, 16 bytes long.
 Data: <X Nt            > 58 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000011A744F1580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000011A744F5470, 16 bytes long.
 Data: <0 Nt            > 30 06 4E 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011A744E0630, 320 bytes long.
 Data: <pTOt      Ot    > 70 54 4F 74 1A 01 00 00 80 15 4F 74 1A 01 00 00 
{277} normal block at 0x0000011A744F6230, 16 bytes long.
 Data: <0eOt            > 30 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011A744F57E0, 16 bytes long.
 Data: < eOt            > 08 65 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011A744F09E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000011A744F54C0, 16 bytes long.
 Data: < dOt            > E0 64 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000011A744F1640, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000011A744F6190, 16 bytes long.
 Data: <(dOt            > 28 64 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000011A744F5880, 16 bytes long.
 Data: < dOt            > 00 64 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011A744F5BA0, 16 bytes long.
 Data: < cOt            > D8 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011A744F5EC0, 16 bytes long.
 Data: < cOt            > B0 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000011A744F5B50, 16 bytes long.
 Data: < cOt            > 88 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011A744F61E0, 16 bytes long.
 Data: <`cOt            > 60 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011A744F5BF0, 16 bytes long.
 Data: <pHOt            > 70 48 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011A744F4870, 40 bytes long.
 Data: < [Ot    0JOt    > F0 5B 4F 74 1A 01 00 00 30 4A 4F 74 1A 01 00 00 
{263} normal block at 0x0000011A744F6140, 16 bytes long.
 Data: <@cOt            > 40 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011A744F5B00, 16 bytes long.
 Data: < cOt            > 18 63 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011A744F0DA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000011A744F5420, 16 bytes long.
 Data: < bOt            > F0 62 4F 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011A744F62F0, 992 bytes long.
 Data: < TOt      Ot    > 20 54 4F 74 1A 01 00 00 A0 0D 4F 74 1A 01 00 00 
{95} normal block at 0x0000011A744F1220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000011A744ED190, 16 bytes long.
 Data: <P Mt            > 50 EE 4D 74 1A 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000011A744DEE50, 40 bytes long.
 Data: <  Nt      Ot    > 90 D1 4E 74 1A 01 00 00 20 12 4F 74 1A 01 00 00 
{72} normal block at 0x0000011A744EDD20, 16 bytes long.
 Data: <                > 80 EA 17 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000011A744EDCD0, 16 bytes long.
 Data: <@               > 40 E9 17 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000011A744ED550, 16 bytes long.
 Data: < W              > F8 57 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000011A744ED140, 16 bytes long.
 Data: < W              > D8 57 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000011A744ED6E0, 16 bytes long.
 Data: <P               > 50 04 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000011A744ECFB0, 16 bytes long.
 Data: <0               > 30 04 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000011A744EDC80, 16 bytes long.
 Data: <                > E0 02 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011A744ECF60, 16 bytes long.
 Data: <                > 10 04 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011A744ED320, 16 bytes long.
 Data: <p               > 70 04 14 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011A744ED690, 16 bytes long.
 Data: <                > 18 C0 12 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>