Task 38662485
| Name | test_1694-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND3325_0 |
| Workunit | 31605740 |
| Created | 24 Oct 2026, 19:20:19 UTC |
| Sent | 24 Oct 2026, 19:20:28 UTC |
| Report deadline | 29 Oct 2026, 19:20:28 UTC |
| Received | 24 Oct 2026, 21:10:49 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 561610 |
| Run time | 38 min 32 sec |
| CPU time | 38 min 32 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 693.78 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.71 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
16:23:54 (259500): wrapper (7.9.26016): starting
16:23:54 (259500): 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
16:23:55 (259500): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:23:55 (259500): 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\1\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\1\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) : {3835124} normal block at 0x0000024521A3DBD0, 8 bytes long.
Data: < !E > 00 00 E8 21 45 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000024521A2DD70, 1080 bytes long.
Data: < > 84 DC 03 00 CD CD CD CD C0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024521A41D40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:39:33 (245132): wrapper (7.9.26016): starting
16:39:33 (245132): 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\1\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
17:10:05 (245132): C:/Windows/system32/cmd.exe exited; CPU time 1779.046875
17:10:05 (245132): 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: 35834734 bytes.
Dumping objects ->
{1555} normal block at 0x000001193DDB4600, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1544} normal block at 0x000001193DDB4360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1533} normal block at 0x000001193DDB46E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1522} normal block at 0x000001193DDB48A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1511} normal block at 0x000001193DDB4590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1480} normal block at 0x000001193DDA97D0, 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) : {1467} normal block at 0x000001193DDB5FB0, 8 bytes long.
Data: < $> > 00 00 24 3E 19 01 00 00
{308} normal block at 0x000001193DDB6A50, 8 bytes long.
Data: < s = > 90 73 DB 3D 19 01 00 00
{299} normal block at 0x000001193DDA6EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001193DDB6A00, 16 bytes long.
Data: < r = > 98 72 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001193DDB6870, 16 bytes long.
Data: <pr = > 70 72 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001193DDB0090, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001193DDB69B0, 16 bytes long.
Data: <Hr = > 48 72 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001193DDB6960, 16 bytes long.
Data: < r = > 20 72 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001193DDB6F00, 16 bytes long.
Data: < q = > F8 71 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001193DDB63C0, 16 bytes long.
Data: < q = > D0 71 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001193DDB4520, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001193DDB6B40, 16 bytes long.
Data: <X = > 58 BB D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001193DDB0630, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001193DDB6780, 16 bytes long.
Data: <0 = > 30 BB D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001193DDB6EB0, 16 bytes long.
Data: < = > 08 BB D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001193DDB62D0, 16 bytes long.
Data: < = > E0 BA D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001193DDB6820, 16 bytes long.
Data: < = > B8 BA D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001193DDB6910, 16 bytes long.
Data: < = > 90 BA D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001193DDB6730, 16 bytes long.
Data: <h = > 68 BA D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001193DDB0330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001193DDB6280, 16 bytes long.
Data: <@ = > 40 BA D9 3D 19 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001193DD9BA40, 320 bytes long.
Data: < b = 0 = > 80 62 DB 3D 19 01 00 00 30 03 DB 3D 19 01 00 00
{278} normal block at 0x000001193DDB6E60, 16 bytes long.
Data: < q = > B0 71 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001193DDB6500, 16 bytes long.
Data: < q = > 88 71 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001193DDB0270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001193DDB6DC0, 16 bytes long.
Data: <`q = > 60 71 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001193DDAFE50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001193DDB6320, 16 bytes long.
Data: < p = > A8 70 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001193DDB6AF0, 16 bytes long.
Data: < p = > 80 70 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001193DDB6CD0, 16 bytes long.
Data: <Xp = > 58 70 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001193DDB6690, 16 bytes long.
Data: <0p = > 30 70 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001193DDB6460, 16 bytes long.
Data: < p = > 08 70 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001193DDB6E10, 16 bytes long.
Data: < o = > E0 6F DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001193DDB67D0, 16 bytes long.
Data: < I = > 10 49 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001193DDB4910, 40 bytes long.
Data: < g = = > D0 67 DB 3D 19 01 00 00 D0 97 DA 3D 19 01 00 00
{264} normal block at 0x000001193DDB66E0, 16 bytes long.
Data: < o = > C0 6F DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001193DDB68C0, 16 bytes long.
Data: < o = > 98 6F DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001193DDAFC10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001193DDB6D20, 16 bytes long.
Data: <po = > 70 6F DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001193DDB6F70, 992 bytes long.
Data: < m = = > 20 6D DB 3D 19 01 00 00 10 FC DA 3D 19 01 00 00
{96} normal block at 0x000001193DDB0690, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001193DDAE6F0, 16 bytes long.
Data: <0H = > 30 48 DB 3D 19 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001193DDB4830, 40 bytes long.
Data: < = = > F0 E6 DA 3D 19 01 00 00 90 06 DB 3D 19 01 00 00
{73} normal block at 0x000001193DDAE060, 16 bytes long.
Data: < > 80 EA 85 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001193DDADCF0, 16 bytes long.
Data: <@ > 40 E9 85 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001193DDAE100, 16 bytes long.
Data: < W > F8 57 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001193DDADCA0, 16 bytes long.
Data: < W > D8 57 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001193DDADFC0, 16 bytes long.
Data: <P > 50 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001193DDADF20, 16 bytes long.
Data: <0 > 30 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001193DDAE290, 16 bytes long.
Data: < > E0 02 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001193DDAE240, 16 bytes long.
Data: < > 10 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001193DDADD40, 16 bytes long.
Data: <p > 70 04 82 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001193DDAE5B0, 16 bytes long.
Data: < > 18 C0 80 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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