Task 38680154
| Name | test_453-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND3777_0 |
| Workunit | 31621892 |
| Created | 26 Oct 2026, 22:58:20 UTC |
| Sent | 26 Oct 2026, 22:58:24 UTC |
| Report deadline | 31 Oct 2026, 22:58:24 UTC |
| Received | 27 Oct 2026, 4:38:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 140554 |
| Run time | 34 min 27 sec |
| CPU time | 34 min 27 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 35,585.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 732.14 MB |
| Peak swap size | 13.03 GB |
| Peak disk usage | 4.19 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:04:42 (17960): wrapper (7.9.26016): starting
21:04:42 (17960): 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
21:04:44 (17960): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:44 (17960): 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\4\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\4\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) : {3835144} normal block at 0x00000218C5468750, 8 bytes long.
Data: < @ > 00 00 40 C5 18 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000218C71E2980, 1080 bytes long.
Data: < % > 9C 25 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000218C5471610, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:28:06 (33348): wrapper (7.9.26016): starting
21:28:06 (33348): 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\4\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
21:38:25 (33348): C:/Windows/system32/cmd.exe exited; CPU time 657.187500
21:38:25 (33348): 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: 10489742 bytes.
Dumping objects ->
{1579} normal block at 0x000002BD2A62E260, 48 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 0x000002BD2A62E1F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x000002BD2A62E340, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1546} normal block at 0x000002BD2A62E110, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1535} normal block at 0x000002BD2A62E570, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1504} normal block at 0x000002BD2A6167F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x000002BD2A61CAF0, 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) : {1490} normal block at 0x000002BD2A633460, 8 bytes long.
Data: < Y* > 00 00 59 2A BD 02 00 00
{886} normal block at 0x000002BD2A61CBB0, 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 0x000002BD2A632BA0, 8 bytes long.
Data: < Nc* > 90 4E 63 2A BD 02 00 00
{296} normal block at 0x000002BD2A61B6A0, 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 0x000002BD2A633410, 16 bytes long.
Data: < Mc* > 98 4D 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002BD2A6333C0, 16 bytes long.
Data: <pMc* > 70 4D 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002BD2A62D440, 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 0x000002BD2A633190, 16 bytes long.
Data: <HMc* > 48 4D 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002BD2A633140, 16 bytes long.
Data: < Mc* > 20 4D 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002BD2A632790, 16 bytes long.
Data: < Lc* > F8 4C 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002BD2A633000, 16 bytes long.
Data: < Lc* > D0 4C 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002BD2A62E650, 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 0x000002BD2A632F60, 16 bytes long.
Data: <h a* > 68 CF 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002BD2A62D3E0, 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 0x000002BD2A633230, 16 bytes long.
Data: <@ a* > 40 CF 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002BD2A632AB0, 16 bytes long.
Data: < a* > 18 CF 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002BD2A633550, 16 bytes long.
Data: < a* > F0 CE 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002BD2A632D80, 16 bytes long.
Data: < a* > C8 CE 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002BD2A632F10, 16 bytes long.
Data: < a* > A0 CE 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002BD2A6329C0, 16 bytes long.
Data: <x a* > 78 CE 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002BD2A62D0E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002BD2A632CE0, 16 bytes long.
Data: <P a* > 50 CE 61 2A BD 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002BD2A61CE50, 320 bytes long.
Data: < ,c* b* > E0 2C 63 2A BD 02 00 00 E0 D0 62 2A BD 02 00 00
{275} normal block at 0x000002BD2A632FB0, 16 bytes long.
Data: < Lc* > B0 4C 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002BD2A632BF0, 16 bytes long.
Data: < Lc* > 88 4C 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002BD2A62D200, 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 0x000002BD2A632880, 16 bytes long.
Data: <`Lc* > 60 4C 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002BD2A62C900, 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 0x000002BD2A633320, 16 bytes long.
Data: < Kc* > A8 4B 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002BD2A632740, 16 bytes long.
Data: < Kc* > 80 4B 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002BD2A632970, 16 bytes long.
Data: <XKc* > 58 4B 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002BD2A6332D0, 16 bytes long.
Data: <0Kc* > 30 4B 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002BD2A6330F0, 16 bytes long.
Data: < Kc* > 08 4B 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002BD2A633500, 16 bytes long.
Data: < Jc* > E0 4A 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002BD2A632C90, 16 bytes long.
Data: < b* > 80 E1 62 2A BD 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002BD2A62E180, 40 bytes long.
Data: < ,c* ga* > 90 2C 63 2A BD 02 00 00 F0 67 61 2A BD 02 00 00
{261} normal block at 0x000002BD2A6335A0, 16 bytes long.
Data: < Jc* > C0 4A 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002BD2A632D30, 16 bytes long.
Data: < Jc* > 98 4A 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002BD2A62D080, 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 0x000002BD2A6328D0, 16 bytes long.
Data: <pJc* > 70 4A 63 2A BD 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002BD2A634A70, 992 bytes long.
Data: < (c* b* > D0 28 63 2A BD 02 00 00 80 D0 62 2A BD 02 00 00
{93} normal block at 0x000002BD2A62C720, 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 0x000002BD2A6285C0, 16 bytes long.
Data: < b* > 10 E8 62 2A BD 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002BD2A62E810, 40 bytes long.
Data: < b* b* > C0 85 62 2A BD 02 00 00 20 C7 62 2A BD 02 00 00
{70} normal block at 0x000002BD2A627A80, 16 bytes long.
Data: < > 80 EA D3 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002BD2A628520, 16 bytes long.
Data: <@ > 40 E9 D3 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002BD2A627BC0, 16 bytes long.
Data: < W > F8 57 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002BD2A627CB0, 16 bytes long.
Data: < W > D8 57 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002BD2A6284D0, 16 bytes long.
Data: <P > 50 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002BD2A628480, 16 bytes long.
Data: <0 > 30 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002BD2A628750, 16 bytes long.
Data: < > E0 02 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002BD2A628700, 16 bytes long.
Data: < > 10 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002BD2A6283E0, 16 bytes long.
Data: <p > 70 04 D0 C3 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002BD2A6278A0, 16 bytes long.
Data: < > 18 C0 CE C3 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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