Task 38676756
| Name | test_726-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND1953_0 |
| Workunit | 31618655 |
| Created | 26 Oct 2026, 12:14:34 UTC |
| Sent | 26 Oct 2026, 12:14:38 UTC |
| Report deadline | 31 Oct 2026, 12:14:38 UTC |
| Received | 26 Oct 2026, 12:58:44 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649517 |
| Run time | 35 min 27 sec |
| CPU time | 32 min 24 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 12,956.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 719.32 MB |
| Peak swap size | 9.89 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:15:57 (26212): wrapper (7.9.26016): starting
13:15:57 (26212): 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
13:15:58 (26212): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:15:58 (26212): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835140} normal block at 0x000001C0039D0CB0, 8 bytes long.
Data: < > 00 00 98 03 C0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000001C005737950, 1080 bytes long.
Data: < U > E8 55 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000001C0039C84E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:19:53 (55092): wrapper (7.9.26016): starting
13:19:53 (55092): 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:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1472} normal block at 0x000002ABBE2085A0, 8 bytes long.
Data: < { > 00 00 7B BE AB 02 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000002ABBE207E00, 1080 bytes long.
Data: < > B4 B8 00 00 CD CD CD CD E4 00 00 00 00 00 00 00
Object dump complete.
13:34:51 (54328): wrapper (7.9.26016): starting
13:34:51 (54328): 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:\ProgramData\BOINC\slots\0\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
13:58:18 (54328): C:/Windows/system32/cmd.exe exited; CPU time 1323.281250
13:58:18 (54328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 36593298 bytes.
Dumping objects ->
{1560} normal block at 0x00000199E02966F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1549} normal block at 0x00000199E0296B50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1538} normal block at 0x00000199E0296840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1527} normal block at 0x00000199E0296A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1516} normal block at 0x00000199E0296CA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1485} normal block at 0x00000199E0281550, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1472} normal block at 0x00000199E02990E0, 8 bytes long.
Data: < h > 00 00 68 E0 99 01 00 00
{319} normal block at 0x00000199E0298870, 8 bytes long.
Data: < ~) > A0 7E 29 E0 99 01 00 00
{310} normal block at 0x00000199E0289B30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x00000199E0298B90, 16 bytes long.
Data: < ) > E8 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000199E0299090, 16 bytes long.
Data: < ) > C0 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000199E0291920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x00000199E0298780, 16 bytes long.
Data: < ) > 98 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000199E0299180, 16 bytes long.
Data: <p ) > 70 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000199E0298820, 16 bytes long.
Data: <H ) > 48 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000199E0298AF0, 16 bytes long.
Data: < ) > 20 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000199E02967D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x00000199E0298D70, 16 bytes long.
Data: < ( > 18 09 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000199E0291680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x00000199E0299040, 16 bytes long.
Data: < ( > F0 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000199E02987D0, 16 bytes long.
Data: < ( > C8 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000199E02989B0, 16 bytes long.
Data: < ( > A0 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000199E0298D20, 16 bytes long.
Data: <x ( > 78 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000199E0298CD0, 16 bytes long.
Data: <P ( > 50 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000199E0298730, 16 bytes long.
Data: <( ( > 28 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000199E0291F20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x00000199E0298FF0, 16 bytes long.
Data: < ( > 00 08 28 E0 99 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000199E0280800, 320 bytes long.
Data: < ) ) > F0 8F 29 E0 99 01 00 00 20 1F 29 E0 99 01 00 00
{289} normal block at 0x00000199E0299360, 16 bytes long.
Data: < ) > 00 97 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000199E0298EB0, 16 bytes long.
Data: < ) > D8 96 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000199E0291DA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x00000199E0298A50, 16 bytes long.
Data: < ) > B0 96 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000199E0291B00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x00000199E02993B0, 16 bytes long.
Data: < ) > F8 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000199E0298960, 16 bytes long.
Data: < ) > D0 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000199E0299270, 16 bytes long.
Data: < ) > A8 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000199E02992C0, 16 bytes long.
Data: < ) > 80 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000199E0298640, 16 bytes long.
Data: <X ) > 58 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000199E0298C80, 16 bytes long.
Data: <0 ) > 30 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000199E0298B40, 16 bytes long.
Data: < i) > 90 69 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000199E0296990, 40 bytes long.
Data: <@ ) P ( > 40 8B 29 E0 99 01 00 00 50 15 28 E0 99 01 00 00
{275} normal block at 0x00000199E0298FA0, 16 bytes long.
Data: < ) > 10 95 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000199E02986E0, 16 bytes long.
Data: < ) > E8 94 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000199E02918C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x00000199E0298690, 16 bytes long.
Data: < ) > C0 94 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000199E02994C0, 992 bytes long.
Data: < ) ) > 90 86 29 E0 99 01 00 00 C0 18 29 E0 99 01 00 00
{107} normal block at 0x00000199E02916E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x00000199E0290C20, 16 bytes long.
Data: <0l) > 30 6C 29 E0 99 01 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x00000199E0296C30, 40 bytes long.
Data: < ) ) > 20 0C 29 E0 99 01 00 00 E0 16 29 E0 99 01 00 00
{84} normal block at 0x00000199E0290540, 16 bytes long.
Data: < > 80 EA AF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000199E02904F0, 16 bytes long.
Data: <@ > 40 E9 AF AF F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000199E0291440, 16 bytes long.
Data: < W > F8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000199E0291030, 16 bytes long.
Data: < W > D8 57 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000199E02907C0, 16 bytes long.
Data: <P > 50 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000199E0290630, 16 bytes long.
Data: <0 > 30 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000199E02910D0, 16 bytes long.
Data: < > E0 02 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000199E0290BD0, 16 bytes long.
Data: < > 10 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000199E02911C0, 16 bytes long.
Data: <p > 70 04 AC AF F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000199E0290900, 16 bytes long.
Data: < > 18 C0 AA AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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