Task 38674014
| Name | test_763-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND2731_0 |
| Workunit | 31616066 |
| Created | 26 Oct 2026, 4:03:36 UTC |
| Sent | 26 Oct 2026, 4:03:44 UTC |
| Report deadline | 31 Oct 2026, 4:03:44 UTC |
| Received | 26 Oct 2026, 5:00:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 588349 |
| Run time | 29 min 58 sec |
| CPU time | 27 min 14 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 31,424.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.57 MB |
| Peak swap size | 6.93 GB |
| Peak disk usage | 3.45 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:19:25 (197096): wrapper (7.9.26016): starting
00:19:25 (197096): 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
00:19:26 (197096): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:19:26 (197096): 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 'D:\ProgramData\BOINC\slots\13\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 'D:\ProgramData\BOINC\slots\13\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) : {3835213} normal block at 0x0000027F05C8EFA0, 8 bytes long.
Data: < > 00 00 0F 06 7F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x0000027F079AC6C0, 1080 bytes long.
Data: < > CC F7 02 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027F05C934E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:35:42 (191852): wrapper (7.9.26016): starting
00:35:42 (191852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\13\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
01:00:25 (191852): C:/Windows/system32/cmd.exe exited; CPU time 1400.343750
01:00:25 (191852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
732 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: 38185273 bytes.
Dumping objects ->
{1642} normal block at 0x000001770AB36660, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x000001770AB36C10, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x000001770AB36A50, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x000001770AB36D60, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x000001770AB369E0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x000001770AB20340, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001770AB1C420, 238 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) : {1553} normal block at 0x000001770AB37D60, 8 bytes long.
Data: < w > 00 00 F3 0A 77 01 00 00
{933} normal block at 0x000001770AB1C550, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{311} normal block at 0x000001770AB37C70, 8 bytes long.
Data: <P w > 50 86 B3 0A 77 01 00 00
{302} normal block at 0x000001770AB27AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001770AB37CC0, 16 bytes long.
Data: <X w > 58 85 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001770AB379A0, 16 bytes long.
Data: <0 w > 30 85 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001770AB31F10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001770AB37AE0, 16 bytes long.
Data: < w > 08 85 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001770AB37FE0, 16 bytes long.
Data: < w > E0 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001770AB37DB0, 16 bytes long.
Data: < w > B8 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001770AB37590, 16 bytes long.
Data: < w > 90 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001770AB36890, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001770AB37A40, 16 bytes long.
Data: < w > B8 0E B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001770AB31C70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001770AB37D10, 16 bytes long.
Data: < w > 90 0E B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001770AB38170, 16 bytes long.
Data: <h w > 68 0E B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001770AB373B0, 16 bytes long.
Data: <@ w > 40 0E B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001770AB38080, 16 bytes long.
Data: < w > 18 0E B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001770AB374F0, 16 bytes long.
Data: < w > F0 0D B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001770AB37EA0, 16 bytes long.
Data: < w > C8 0D B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001770AB328D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001770AB37A90, 16 bytes long.
Data: < w > A0 0D B2 0A 77 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001770AB20DA0, 320 bytes long.
Data: < z w ( w > 90 7A B3 0A 77 01 00 00 D0 28 B3 0A 77 01 00 00
{281} normal block at 0x000001770AB374A0, 16 bytes long.
Data: <p w > 70 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001770AB37810, 16 bytes long.
Data: <H w > 48 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001770AB326F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001770AB37E50, 16 bytes long.
Data: < w > 20 84 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001770AB31EB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001770AB37900, 16 bytes long.
Data: <h w > 68 83 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001770AB37720, 16 bytes long.
Data: <@ w > 40 83 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001770AB37F90, 16 bytes long.
Data: < w > 18 83 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001770AB37C20, 16 bytes long.
Data: < w > F0 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001770AB37540, 16 bytes long.
Data: < w > C8 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001770AB376D0, 16 bytes long.
Data: < w > A0 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001770AB37400, 16 bytes long.
Data: < l w > F0 6C B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001770AB36CF0, 40 bytes long.
Data: < t w @ w > 00 74 B3 0A 77 01 00 00 40 03 B2 0A 77 01 00 00
{267} normal block at 0x000001770AB37860, 16 bytes long.
Data: < w > 80 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001770AB37BD0, 16 bytes long.
Data: <X w > 58 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001770AB31C10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001770AB375E0, 16 bytes long.
Data: <0 w > 30 82 B3 0A 77 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001770AB38230, 992 bytes long.
Data: < u w w > E0 75 B3 0A 77 01 00 00 10 1C B3 0A 77 01 00 00
{99} normal block at 0x000001770AB32810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001770AB2F040, 16 bytes long.
Data: < w > 20 F5 B1 0A 77 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001770AB1F520, 40 bytes long.
Data: <@ w ( w > 40 F0 B2 0A 77 01 00 00 10 28 B3 0A 77 01 00 00
{76} normal block at 0x000001770AB2F310, 16 bytes long.
Data: < > 80 EA E4 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001770AB2EEB0, 16 bytes long.
Data: <@ > 40 E9 E4 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001770AB2EAA0, 16 bytes long.
Data: < W > F8 57 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001770AB2EB40, 16 bytes long.
Data: < W > D8 57 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001770AB2F180, 16 bytes long.
Data: <P > 50 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001770AB2EE60, 16 bytes long.
Data: <0 > 30 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001770AB2EAF0, 16 bytes long.
Data: < > E0 02 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001770AB2F130, 16 bytes long.
Data: < > 10 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001770AB2EB90, 16 bytes long.
Data: <p > 70 04 E1 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001770AB2EDC0, 16 bytes long.
Data: < > 18 C0 DF AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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