Task 38685439
| Name | test_393-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND2509_0 |
| Workunit | 31626905 |
| Created | 27 Oct 2026, 21:02:49 UTC |
| Sent | 27 Oct 2026, 21:03:06 UTC |
| Report deadline | 1 Nov 2026, 21:03:06 UTC |
| Received | 27 Oct 2026, 21:42:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619058 |
| Run time | 22 min 8 sec |
| CPU time | 20 min 37 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 82,578.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 733.59 MB |
| Peak swap size | 13.13 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:09:49 (57028): wrapper (7.9.26016): starting
15:09:49 (57028): 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
15:09:50 (57028): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:09:50 (57028): 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) : {3835129} normal block at 0x0000018036E6DB20, 8 bytes long.
Data: < 8 > 00 00 90 38 80 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000018038CC4100, 1080 bytes long.
Data: <\ > 5C 11 01 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018036E71DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:38:36 (69840): wrapper (7.9.26016): starting
15:38:36 (69840): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:42:09 (69840): C:/Windows/system32/cmd.exe exited; CPU time 191.765625
15:42:09 (69840): 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: 5631894 bytes.
Dumping objects ->
{1561} normal block at 0x00000248ADCB5820, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x00000248ADCB59E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x00000248ADCB5970, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1528} normal block at 0x00000248ADCB55F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x00000248ADCB56D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1486} normal block at 0x00000248ADC9BC30, 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) : {1473} normal block at 0x00000248ADCB6300, 8 bytes long.
Data: < 8 H > 00 00 38 AE 48 02 00 00
{307} normal block at 0x00000248ADCB7110, 8 bytes long.
Data: <@v H > 40 76 CB AD 48 02 00 00
{298} normal block at 0x00000248ADCA6EE0, 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 0x00000248ADCB7070, 16 bytes long.
Data: <Hu H > 48 75 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000248ADCB6940, 16 bytes long.
Data: < u H > 20 75 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000248ADCB02B0, 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 0x00000248ADCB6850, 16 bytes long.
Data: < t H > F8 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000248ADCB6D50, 16 bytes long.
Data: < t H > D0 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000248ADCB6990, 16 bytes long.
Data: < t H > A8 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000248ADCB7160, 16 bytes long.
Data: < t H > 80 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000248ADCB5900, 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 0x00000248ADCB67B0, 16 bytes long.
Data: < H > E8 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000248ADCAFA10, 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 0x00000248ADCB70C0, 16 bytes long.
Data: < H > C0 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000248ADCB6CB0, 16 bytes long.
Data: < H > 98 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000248ADCB6530, 16 bytes long.
Data: <p H > 70 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000248ADCB68F0, 16 bytes long.
Data: <H H > 48 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000248ADCB6C60, 16 bytes long.
Data: < H > 20 F8 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000248ADCB6710, 16 bytes long.
Data: < H > F8 F7 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000248ADCB0910, 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 0x00000248ADCB7020, 16 bytes long.
Data: < H > D0 F7 CA AD 48 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000248ADCAF7D0, 320 bytes long.
Data: < p H H > 20 70 CB AD 48 02 00 00 10 09 CB AD 48 02 00 00
{277} normal block at 0x00000248ADCB6490, 16 bytes long.
Data: <`t H > 60 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000248ADCB6D00, 16 bytes long.
Data: <8t H > 38 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000248ADCAFD10, 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 0x00000248ADCB6FD0, 16 bytes long.
Data: < t H > 10 74 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000248ADCB08B0, 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 0x00000248ADCB6B20, 16 bytes long.
Data: <Xs H > 58 73 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000248ADCB71B0, 16 bytes long.
Data: <0s H > 30 73 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000248ADCB6C10, 16 bytes long.
Data: < s H > 08 73 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000248ADCB6580, 16 bytes long.
Data: < r H > E0 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000248ADCB64E0, 16 bytes long.
Data: < r H > B8 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000248ADCB6EE0, 16 bytes long.
Data: < r H > 90 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000248ADCB6E90, 16 bytes long.
Data: <`V H > 60 56 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000248ADCB5660, 40 bytes long.
Data: < n H 0 H > 90 6E CB AD 48 02 00 00 30 BC C9 AD 48 02 00 00
{263} normal block at 0x00000248ADCB6440, 16 bytes long.
Data: <pr H > 70 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000248ADCB63A0, 16 bytes long.
Data: <Hr H > 48 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000248ADCB0370, 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 0x00000248ADCB6BC0, 16 bytes long.
Data: < r H > 20 72 CB AD 48 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000248ADCB7220, 992 bytes long.
Data: < k H p H > C0 6B CB AD 48 02 00 00 70 03 CB AD 48 02 00 00
{95} normal block at 0x00000248ADCB01F0, 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 0x00000248ADCAE850, 16 bytes long.
Data: <p H > 70 E3 C9 AD 48 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000248ADC9E370, 40 bytes long.
Data: <P H H > 50 E8 CA AD 48 02 00 00 F0 01 CB AD 48 02 00 00
{72} normal block at 0x00000248ADCAD9A0, 16 bytes long.
Data: < f > 80 EA EF 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000248ADCADEF0, 16 bytes long.
Data: <@ f > 40 E9 EF 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000248ADCAE4E0, 16 bytes long.
Data: < W f > F8 57 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000248ADCADFE0, 16 bytes long.
Data: < W f > D8 57 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000248ADCAE530, 16 bytes long.
Data: <P f > 50 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000248ADCAE620, 16 bytes long.
Data: <0 f > 30 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000248ADCAD950, 16 bytes long.
Data: < f > E0 02 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000248ADCAE5D0, 16 bytes long.
Data: < f > 10 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000248ADCADE00, 16 bytes long.
Data: <p f > 70 04 EC 66 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000248ADCAE2B0, 16 bytes long.
Data: < f > 18 C0 EA 66 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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