Task 38660592
| Name | test_895-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7778_0 |
| Workunit | 31604087 |
| Created | 24 Oct 2026, 14:25:52 UTC |
| Sent | 24 Oct 2026, 14:35:34 UTC |
| Report deadline | 29 Oct 2026, 14:35:34 UTC |
| Received | 25 Oct 2026, 11:40:41 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652152 |
| Run time | 1 hours 4 min 56 sec |
| CPU time | 58 min 51 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 9,462.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.16 MB |
| Peak swap size | 5.26 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:52:45 (2868): wrapper (7.9.26016): starting
11:52:45 (2868): 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
11:52:47 (2868): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:47 (2868): 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) : {3835221} normal block at 0x000001FF43AD7EB0, 8 bytes long.
Data: < C > 00 00 AB 43 FF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x000001FF43ACBBF0, 1080 bytes long.
Data: < + T > F4 2B 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FF43AE1EB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:03:26 (18564): wrapper (7.9.26016): starting
07:03:26 (18564): 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\12\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:40:19 (18564): C:/Windows/system32/cmd.exe exited; CPU time 2108.812500
07:40:19 (18564): 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: 33819621 bytes.
Dumping objects ->
{1654} normal block at 0x0000023B9C61BBA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1643} normal block at 0x0000023B9C61C000, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1632} normal block at 0x0000023B9C61BF20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1621} normal block at 0x0000023B9C61BAC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1610} normal block at 0x0000023B9C61BF90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1579} normal block at 0x0000023B9C607150, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1568} normal block at 0x0000023B9C61E2A0, 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) : {1565} normal block at 0x0000023B9C623720, 8 bytes long.
Data: < ^ ; > 00 00 5E 9C 3B 02 00 00
{927} normal block at 0x0000023B9C61E410, 102 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 0x0000023B9C6236D0, 8 bytes long.
Data: < Pb ; > 10 50 62 9C 3B 02 00 00
{298} normal block at 0x0000023B9C606A40, 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 0x0000023B9C622FF0, 16 bytes long.
Data: < Ob ; > 18 4F 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023B9C622870, 16 bytes long.
Data: < Nb ; > F0 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023B9C61CFC0, 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 0x0000023B9C623680, 16 bytes long.
Data: < Nb ; > C8 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023B9C623630, 16 bytes long.
Data: < Nb ; > A0 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023B9C622FA0, 16 bytes long.
Data: <xNb ; > 78 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023B9C6235E0, 16 bytes long.
Data: <PNb ; > 50 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023B9C61BEB0, 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 0x0000023B9C622E10, 16 bytes long.
Data: < i` ; > D8 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023B9C61C7E0, 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 0x0000023B9C6234F0, 16 bytes long.
Data: < i` ; > B0 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023B9C623310, 16 bytes long.
Data: < i` ; > 88 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023B9C6229B0, 16 bytes long.
Data: <`i` ; > 60 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023B9C623130, 16 bytes long.
Data: <8i` ; > 38 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023B9C6232C0, 16 bytes long.
Data: < i` ; > 10 69 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023B9C622DC0, 16 bytes long.
Data: < h` ; > E8 68 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023B9C61CF00, 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 0x0000023B9C622D70, 16 bytes long.
Data: < h` ; > C0 68 60 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023B9C6068C0, 320 bytes long.
Data: <p-b ; a ; > 70 2D 62 9C 3B 02 00 00 00 CF 61 9C 3B 02 00 00
{277} normal block at 0x0000023B9C6231D0, 16 bytes long.
Data: <0Nb ; > 30 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023B9C6233B0, 16 bytes long.
Data: < Nb ; > 08 4E 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023B9C61CEA0, 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 0x0000023B9C623590, 16 bytes long.
Data: < Mb ; > E0 4D 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023B9C61D080, 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 0x0000023B9C623270, 16 bytes long.
Data: <(Mb ; > 28 4D 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023B9C622960, 16 bytes long.
Data: < Mb ; > 00 4D 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023B9C623540, 16 bytes long.
Data: < Lb ; > D8 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023B9C622910, 16 bytes long.
Data: < Lb ; > B0 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023B9C622D20, 16 bytes long.
Data: < Lb ; > 88 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023B9C622CD0, 16 bytes long.
Data: <`Lb ; > 60 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023B9C6228C0, 16 bytes long.
Data: <0 a ; > 30 BB 61 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023B9C61BB30, 40 bytes long.
Data: < (b ; Pq` ; > C0 28 62 9C 3B 02 00 00 50 71 60 9C 3B 02 00 00
{263} normal block at 0x0000023B9C622820, 16 bytes long.
Data: <@Lb ; > 40 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023B9C622C80, 16 bytes long.
Data: < Lb ; > 18 4C 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023B9C61C180, 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 0x0000023B9C622EB0, 16 bytes long.
Data: < Kb ; > F0 4B 62 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023B9C624BF0, 992 bytes long.
Data: < .b ; a ; > B0 2E 62 9C 3B 02 00 00 80 C1 61 9C 3B 02 00 00
{95} normal block at 0x0000023B9C61CD80, 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 0x0000023B9C616F00, 16 bytes long.
Data: < a ; > F0 BC 61 9C 3B 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000023B9C61BCF0, 40 bytes long.
Data: < oa ; a ; > 00 6F 61 9C 3B 02 00 00 80 CD 61 9C 3B 02 00 00
{72} normal block at 0x0000023B9C617A40, 16 bytes long.
Data: < U > 80 EA 94 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023B9C617950, 16 bytes long.
Data: <@ U > 40 E9 94 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023B9C617400, 16 bytes long.
Data: < W U > F8 57 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023B9C617720, 16 bytes long.
Data: < W U > D8 57 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023B9C617900, 16 bytes long.
Data: <P U > 50 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023B9C616C80, 16 bytes long.
Data: <0 U > 30 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023B9C6171D0, 16 bytes long.
Data: < U > E0 02 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023B9C617180, 16 bytes long.
Data: < U > 10 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023B9C617360, 16 bytes long.
Data: <p U > 70 04 91 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023B9C617130, 16 bytes long.
Data: < U > 18 C0 8F 55 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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