Task 38598403

Name	PTP1B_A10_A22_r0_5-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND2798_1
Workunit	31553558
Created	8 Apr 2026, 9:42:00 UTC
Sent	8 Apr 2026, 9:44:07 UTC
Report deadline	13 Apr 2026, 9:44:07 UTC
Received	9 Apr 2026, 3:50:18 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	551802
Run time	6 hours 32 min 10 sec
CPU time	6 hours 32 min 10 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	36,131.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	571.58 MB
Peak swap size	14.22 GB
Peak disk usage	2.96 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:13:17 (7236): wrapper (7.9.26016): starting
10:13:17 (7236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A22_0.pdb
QB_A10_A22_0.xml
QB_A10_A22.inpcrd
QB_A10_A22_input.yaml
QB_A10_A22.pdb
QB_A10_A22.prmtop
QB_A10_A22_sys.xml
run.bat
run.sh
10:13:22 (7236): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:13:22 (7236): 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.
14:27:52 (7236): BOINC client no longer exists - exiting
14:27:52 (7236): timer handler: client dead, exiting
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835164} normal block at 0x0000027DDC8ED7C0, 8 bytes long.
 Data: <  @ }   > 00 00 40 DE 7D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000027DDC8D6240, 1080 bytes long.
 Data: < s      p       > 9C 73 00 00 CD CD CD CD 70 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000027DDC8D5A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:28:27 (13184): wrapper (7.9.26016): starting
14:28:27 (13184): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
20:46:43 (13184): C:/Windows/system32/cmd.exe exited; CPU time 23530.390625
20:46:43 (13184): 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: 354958266 bytes.
Dumping objects ->
{1597} normal block at 0x00000188B270E520, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1586} normal block at 0x00000188B270E4B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x00000188B270E1A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1564} normal block at 0x00000188B270E0C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1553} normal block at 0x00000188B270E280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1522} normal block at 0x00000188B26FC290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1511} normal block at 0x00000188B26FC1E0, 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) : {1508} normal block at 0x00000188B2712C30, 8 bytes long.
 Data: <  f     > 00 00 66 B2 88 01 00 00 
{898} normal block at 0x00000188B26F63C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{305} normal block at 0x00000188B2712190, 8 bytes long.
 Data: < Fq     > B0 46 71 B2 88 01 00 00 
{296} normal block at 0x00000188B26FB690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000188B27120F0, 16 bytes long.
 Data: < Eq             > B8 45 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000188B2712550, 16 bytes long.
 Data: < Eq             > 90 45 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000188B270C560, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000188B27120A0, 16 bytes long.
 Data: <hEq             > 68 45 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000188B2712730, 16 bytes long.
 Data: <@Eq             > 40 45 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000188B27127D0, 16 bytes long.
 Data: < Eq             > 18 45 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188B2712D70, 16 bytes long.
 Data: < Dq             > F0 44 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188B270E050, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000188B2712CD0, 16 bytes long.
 Data: <Xco             > 58 63 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000188B270CA40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000188B2712AF0, 16 bytes long.
 Data: <0co             > 30 63 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000188B2712690, 16 bytes long.
 Data: < co             > 08 63 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000188B2712C80, 16 bytes long.
 Data: < bo             > E0 62 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188B2712AA0, 16 bytes long.
 Data: < bo             > B8 62 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188B2712A50, 16 bytes long.
 Data: < bo             > 90 62 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188B27128C0, 16 bytes long.
 Data: <hbo             > 68 62 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188B270C9E0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x00000188B2712500, 16 bytes long.
 Data: <@bo             > 40 62 6F B2 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000188B26F6240, 320 bytes long.
 Data: < %q       p     > 00 25 71 B2 88 01 00 00 E0 C9 70 B2 88 01 00 00 
{275} normal block at 0x00000188B2712000, 16 bytes long.
 Data: < Dq             > D0 44 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000188B27124B0, 16 bytes long.
 Data: < Dq             > A8 44 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000188B270C1A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000188B2712230, 16 bytes long.
 Data: < Dq             > 80 44 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000188B270C980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000188B2712BE0, 16 bytes long.
 Data: < Cq             > C8 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188B2711F60, 16 bytes long.
 Data: < Cq             > A0 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000188B2711EC0, 16 bytes long.
 Data: <xCq             > 78 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188B2712960, 16 bytes long.
 Data: <PCq             > 50 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188B2712780, 16 bytes long.
 Data: <(Cq             > 28 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188B2712B90, 16 bytes long.
 Data: < Cq             > 00 43 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000188B2712870, 16 bytes long.
 Data: <  p             > E0 E6 70 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000188B270E6E0, 40 bytes long.
 Data: <p(q       o     > 70 28 71 B2 88 01 00 00 90 C2 6F B2 88 01 00 00 
{261} normal block at 0x00000188B2712910, 16 bytes long.
 Data: < Bq             > E0 42 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000188B2712140, 16 bytes long.
 Data: < Bq             > B8 42 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000188B270C680, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000188B2712A00, 16 bytes long.
 Data: < Bq             > 90 42 71 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000188B2714290, 992 bytes long.
 Data: < *q       p     > 00 2A 71 B2 88 01 00 00 80 C6 70 B2 88 01 00 00 
{93} normal block at 0x00000188B270C260, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000188B2707A00, 16 bytes long.
 Data: <@ p             > 40 E4 70 B2 88 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000188B270E440, 40 bytes long.
 Data: < zp     ` p     > 00 7A 70 B2 88 01 00 00 60 C2 70 B2 88 01 00 00 
{70} normal block at 0x00000188B2707550, 16 bytes long.
 Data: <                > 80 EA 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000188B2707500, 16 bytes long.
 Data: <@               > 40 E9 81 EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000188B2707C30, 16 bytes long.
 Data: < W~             > F8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188B2707B90, 16 bytes long.
 Data: < W~             > D8 57 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188B27078C0, 16 bytes long.
 Data: <P ~             > 50 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188B2707370, 16 bytes long.
 Data: <0 ~             > 30 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188B2707460, 16 bytes long.
 Data: <  ~             > E0 02 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188B2707870, 16 bytes long.
 Data: <  ~             > 10 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188B2707820, 16 bytes long.
 Data: <p ~             > 70 04 7E EC F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188B2707C80, 16 bytes long.
 Data: <  |             > 18 C0 7C EC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>