Task 38655140
| Name | test_15-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND3129_0 |
| Workunit | 31598917 |
| Created | 24 Oct 2026, 8:28:25 UTC |
| Sent | 24 Oct 2026, 8:28:40 UTC |
| Report deadline | 29 Oct 2026, 8:28:40 UTC |
| Received | 24 Oct 2026, 9:54:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 35 min 56 sec |
| CPU time | 31 min 20 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 20,847.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 698.15 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 4.08 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:13:05 (39368): wrapper (7.9.26016): starting
02:13:05 (39368): 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
02:13:08 (39368): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:13:08 (39368): 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) : {3835123} normal block at 0x000002F63380E870, 8 bytes long.
Data: < 3 > 00 00 CB 33 F6 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x000002F6355A5940, 1080 bytes long.
Data: < > BC 08 00 00 CD CD CD CD 9C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000002F633812670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
02:31:43 (20520): wrapper (7.9.26016): starting
02:31:43 (20520): 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
02:54:13 (20520): C:/Windows/system32/cmd.exe exited; CPU time 1239.656250
02:54:13 (20520): 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: 28349018 bytes.
Dumping objects ->
{1550} normal block at 0x0000013F387252A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1539} normal block at 0x0000013F38724EB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x0000013F38725310, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x0000013F38725000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x0000013F387251C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x0000013F38710AE0, 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) : {1462} normal block at 0x0000013F38727120, 8 bytes long.
Data: < 8? > 00 00 BB 38 3F 01 00 00
{312} normal block at 0x0000013F38727530, 8 bytes long.
Data: <@|r8? > 40 7C 72 38 3F 01 00 00
{303} normal block at 0x0000013F387170E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000013F38726C20, 16 bytes long.
Data: <H{r8? > 48 7B 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000013F387274E0, 16 bytes long.
Data: < {r8? > 20 7B 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000013F38720C60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000013F387271C0, 16 bytes long.
Data: < zr8? > F8 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000013F387268B0, 16 bytes long.
Data: < zr8? > D0 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000013F38726BD0, 16 bytes long.
Data: < zr8? > A8 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013F38726D60, 16 bytes long.
Data: < zr8? > 80 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000013F38724C10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000013F38726B30, 16 bytes long.
Data: < p8? > D8 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013F38721260, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000013F38727080, 16 bytes long.
Data: < p8? > B0 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013F387269A0, 16 bytes long.
Data: < p8? > 88 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013F38726C70, 16 bytes long.
Data: <` p8? > 60 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013F38726F90, 16 bytes long.
Data: <8 p8? > 38 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013F38726CC0, 16 bytes long.
Data: < p8? > 10 FE 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013F387273A0, 16 bytes long.
Data: < p8? > E8 FD 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013F38720960, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000013F38726860, 16 bytes long.
Data: < p8? > C0 FD 70 38 3F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013F3870FDC0, 320 bytes long.
Data: <`hr8? ` r8? > 60 68 72 38 3F 01 00 00 60 09 72 38 3F 01 00 00
{282} normal block at 0x0000013F38726E00, 16 bytes long.
Data: <`zr8? > 60 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013F38727210, 16 bytes long.
Data: <8zr8? > 38 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013F38720900, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000013F38726EF0, 16 bytes long.
Data: < zr8? > 10 7A 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013F38721020, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000013F38727710, 16 bytes long.
Data: <Xyr8? > 58 79 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013F38726AE0, 16 bytes long.
Data: <0yr8? > 30 79 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013F387275D0, 16 bytes long.
Data: < yr8? > 08 79 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013F387272B0, 16 bytes long.
Data: < xr8? > E0 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013F387277B0, 16 bytes long.
Data: < xr8? > B8 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013F38727490, 16 bytes long.
Data: < xr8? > 90 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013F38727670, 16 bytes long.
Data: < Mr8? > D0 4D 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013F38724DD0, 40 bytes long.
Data: <pvr8? q8? > 70 76 72 38 3F 01 00 00 E0 0A 71 38 3F 01 00 00
{268} normal block at 0x0000013F38726F40, 16 bytes long.
Data: <pxr8? > 70 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013F38726B80, 16 bytes long.
Data: <Hxr8? > 48 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013F38720C00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000013F38727620, 16 bytes long.
Data: < xr8? > 20 78 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013F38727820, 992 bytes long.
Data: < vr8? r8? > 20 76 72 38 3F 01 00 00 00 0C 72 38 3F 01 00 00
{100} normal block at 0x0000013F387213E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000013F3871EC30, 16 bytes long.
Data: <@Nr8? > 40 4E 72 38 3F 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000013F38724E40, 40 bytes long.
Data: <0 q8? r8? > 30 EC 71 38 3F 01 00 00 E0 13 72 38 3F 01 00 00
{77} normal block at 0x0000013F3871E7D0, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000013F3871EBE0, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000013F3871E230, 16 bytes long.
Data: < W > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000013F3871E3C0, 16 bytes long.
Data: < W > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000013F3871EF00, 16 bytes long.
Data: <P > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000013F3871EE10, 16 bytes long.
Data: <0 > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000013F3871E6E0, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000013F3871EAF0, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013F3871ED70, 16 bytes long.
Data: <p > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013F3871E320, 16 bytes long.
Data: < > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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