Task 38699167

Name	test_750-GPUGRID_TEST_ATM_40STEP_20261023-19-40-RND8269_1
Workunit	31632857
Created	3 Nov 2026, 17:35:11 UTC
Sent	3 Nov 2026, 17:35:15 UTC
Report deadline	8 Nov 2026, 17:35:15 UTC
Received	3 Nov 2026, 20:51:21 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	648979
Run time	2 hours 9 min 25 sec
CPU time	2 hours 0 min 36 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	2,141.69 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	668.55 MB
Peak swap size	6.69 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:37:41 (14912): wrapper (7.9.26016): starting
18:37:41 (14912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
18:37:42 (14912): Library/usr/bin/tar.exe exited; CPU time 0.062500
18:37:42 (14912): 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\12\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\12\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) : {3835188} normal block at 0x0000022EE784E9E0, 8 bytes long.
 Data: <    .   > 00 00 D9 E7 2E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000022EE9643820, 1080 bytes long.
 Data: < #      P       > 14 23 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022EE78510E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:29:45 (10788): wrapper (7.9.26016): starting
20:29:45 (10788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Sottodirectory o file C:\ProgramData\BOINC\slots\12\tmp gi&#133; esistente.
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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:50:55 (10788): C:/Windows/system32/cmd.exe exited; CPU time 4586.515625
21:50:55 (10788): 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: 82655863 bytes.
Dumping objects ->
{1626} normal block at 0x00000166565E4920, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x00000166565E4610, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1604} normal block at 0x00000166565E4840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1593} normal block at 0x00000166565E4C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x00000166565E4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1551} normal block at 0x00000166565CB590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1540} normal block at 0x00000166565CEF20, 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) : {1537} normal block at 0x00000166565E60A0, 8 bytes long.
 Data: <   Vf   > 00 00 96 56 66 01 00 00 
{910} normal block at 0x00000166565CC150, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x00000166565E5AB0, 8 bytes long.
 Data: < g^Vf   > B0 67 5E 56 66 01 00 00 
{293} normal block at 0x00000166565D6AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000166565E5510, 16 bytes long.
 Data: < f^Vf           > B8 66 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000166565E5E70, 16 bytes long.
 Data: < f^Vf           > 90 66 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000166565DFE40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000166565E58D0, 16 bytes long.
 Data: <hf^Vf           > 68 66 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000166565E6050, 16 bytes long.
 Data: <@f^Vf           > 40 66 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000166565E6230, 16 bytes long.
 Data: < f^Vf           > 18 66 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000166565E5A10, 16 bytes long.
 Data: < e^Vf           > F0 65 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000166565E47D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000166565E5E20, 16 bytes long.
 Data: <8 ]Vf           > 38 90 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000166565DFDE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000166565E54C0, 16 bytes long.
 Data: <  ]Vf           > 10 90 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000166565E5F10, 16 bytes long.
 Data: <  ]Vf           > E8 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000166565E5880, 16 bytes long.
 Data: <  ]Vf           > C0 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000166565E5740, 16 bytes long.
 Data: <  ]Vf           > 98 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166565E5420, 16 bytes long.
 Data: <p ]Vf           > 70 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000166565E5470, 16 bytes long.
 Data: <H ]Vf           > 48 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166565DFD80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000166565E53D0, 16 bytes long.
 Data: <  ]Vf           > 20 8F 5D 56 66 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000166565D8F20, 320 bytes long.
 Data: < S^Vf     ]Vf   > D0 53 5E 56 66 01 00 00 80 FD 5D 56 66 01 00 00 
{272} normal block at 0x00000166565E5C40, 16 bytes long.
 Data: < e^Vf           > D0 65 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000166565E56F0, 16 bytes long.
 Data: < e^Vf           > A8 65 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000166565E00E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000166565E61E0, 16 bytes long.
 Data: < e^Vf           > 80 65 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000166565E0320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000166565E6140, 16 bytes long.
 Data: < d^Vf           > C8 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000166565E5F60, 16 bytes long.
 Data: < d^Vf           > A0 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000166565E5970, 16 bytes long.
 Data: <xd^Vf           > 78 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000166565E5830, 16 bytes long.
 Data: <Pd^Vf           > 50 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166565E5B50, 16 bytes long.
 Data: <(d^Vf           > 28 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000166565E56A0, 16 bytes long.
 Data: < d^Vf           > 00 64 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000166565E5790, 16 bytes long.
 Data: < J^Vf           > 00 4A 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000166565E4A00, 40 bytes long.
 Data: < W^Vf     \Vf   > 90 57 5E 56 66 01 00 00 90 B5 5C 56 66 01 00 00 
{258} normal block at 0x00000166565E5D30, 16 bytes long.
 Data: < c^Vf           > E0 63 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000166565E5DD0, 16 bytes long.
 Data: < c^Vf           > B8 63 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000166565E0500, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000166565E6000, 16 bytes long.
 Data: < c^Vf           > 90 63 5E 56 66 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000166565E6390, 992 bytes long.
 Data: < `^Vf     ^Vf   > 00 60 5E 56 66 01 00 00 00 05 5E 56 66 01 00 00 
{90} normal block at 0x00000166565DFF60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000166565DED40, 16 bytes long.
 Data: <  \Vf           > B0 EE 5C 56 66 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000166565CEEB0, 40 bytes long.
 Data: <@ ]Vf   ` ]Vf   > 40 ED 5D 56 66 01 00 00 60 FF 5D 56 66 01 00 00 
{67} normal block at 0x00000166565DEAC0, 16 bytes long.
 Data: <                > 80 EA 81 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000166565DEF20, 16 bytes long.
 Data: <@               > 40 E9 81 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000166565DEB10, 16 bytes long.
 Data: < W~             > F8 57 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000166565DEA70, 16 bytes long.
 Data: < W~             > D8 57 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000166565DED90, 16 bytes long.
 Data: <P ~             > 50 04 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000166565DF060, 16 bytes long.
 Data: <0 ~             > 30 04 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000166565DEDE0, 16 bytes long.
 Data: <  ~             > E0 02 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000166565DE750, 16 bytes long.
 Data: <  ~             > 10 04 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000166565DF240, 16 bytes long.
 Data: <p ~             > 70 04 7E 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000166565DEED0, 16 bytes long.
 Data: <  |             > 18 C0 7C 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>