Task 38698528
| Name | test_963-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND9645_0 |
| Workunit | 31639044 |
| Created | 2 Nov 2026, 17:01:53 UTC |
| Sent | 2 Nov 2026, 17:02:00 UTC |
| Report deadline | 7 Nov 2026, 17:02:00 UTC |
| Received | 2 Nov 2026, 19:03:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 654310 |
| Run time | 32 min 43 sec |
| CPU time | 26 min 9 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 34,102.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 706.72 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:04:04 (44168): wrapper (7.9.26016): starting
12:04:04 (44168): 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
12:04:06 (44168): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:06 (44168): 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\15\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\15\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) : {3835162} normal block at 0x0000014D3DA5ED50, 8 bytes long.
Data: < =M > 00 00 A1 3D 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000014D3F7B4C50, 1080 bytes long.
Data: < h > C0 B8 00 00 CD CD CD CD 68 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000014D3DA5DCF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:18:40 (34980): wrapper (7.9.26016): starting
12:18:40 (34980): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x00000210B5825F60, 8 bytes long.
Data: < > 00 00 CB B5 10 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000210B5826D90, 1080 bytes long.
Data: < @ > A8 02 00 00 CD CD CD CD 40 01 00 00 00 00 00 00
Object dump complete.
12:25:45 (50888): wrapper (7.9.26016): starting
12:25:45 (50888): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x000001DE83AA6D20, 8 bytes long.
Data: < > 00 00 0E 84 DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001DE83AA6D90, 1080 bytes long.
Data: < H > EC C9 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
13:02:03 (5980): wrapper (7.9.26016): starting
13:02:03 (5980): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x0000022779EA5EE0, 8 bytes long.
Data: < y' > 00 00 E5 79 27 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000022779EA6BD0, 1080 bytes long.
Data: < D > 9C B4 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
13:14:31 (50888): wrapper (7.9.26016): starting
13:14:31 (50888): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x0000018BDC9762F0, 8 bytes long.
Data: < > 00 00 D4 DC 8B 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000018BDC976BD0, 1080 bytes long.
Data: < L > C0 C4 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
13:34:41 (50436): wrapper (7.9.26016): starting
13:34:41 (50436): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1506} normal block at 0x000001ECD42C7800, 8 bytes long.
Data: < > 00 00 91 D4 EC 01 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000001ECD42C8540, 1080 bytes long.
Data: < [ T > 94 5B 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
Object dump complete.
13:45:59 (29116): wrapper (7.9.26016): starting
13:45:59 (29116): 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\15\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
14:03:22 (29116): C:/Windows/system32/cmd.exe exited; CPU time 871.609375
14:03:22 (29116): 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: 28877315 bytes.
Dumping objects ->
{1594} normal block at 0x0000021F58E0DC50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1583} normal block at 0x0000021F58E0D8D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1572} normal block at 0x0000021F58E0D860, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1561} normal block at 0x0000021F58E0D780, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1550} normal block at 0x0000021F58E0DB70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1519} normal block at 0x0000021F58DFF150, 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) : {1506} normal block at 0x0000021F58E16340, 8 bytes long.
Data: < +Y > 00 00 2B 59 1F 02 00 00
{307} normal block at 0x0000021F58E16610, 8 bytes long.
Data: < k X > D0 6B E1 58 1F 02 00 00
{298} normal block at 0x0000021F58E06CB0, 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 0x0000021F58E15C60, 16 bytes long.
Data: < Z X > C8 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021F58E16980, 16 bytes long.
Data: < Z X > A0 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021F58E100A0, 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 0x0000021F58E15C10, 16 bytes long.
Data: <xZ X > 78 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021F58E16480, 16 bytes long.
Data: <PZ X > 50 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021F58E15FD0, 16 bytes long.
Data: <(Z X > 28 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021F58E16890, 16 bytes long.
Data: < Z X > 00 5A E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021F58E0DA90, 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 0x0000021F58E16070, 16 bytes long.
Data: < X > C8 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021F58E10280, 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 0x0000021F58E16B60, 16 bytes long.
Data: < X > A0 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021F58E15DF0, 16 bytes long.
Data: <x X > 78 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021F58E15D00, 16 bytes long.
Data: <P X > 50 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021F58E16A70, 16 bytes long.
Data: <( X > 28 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021F58E15DA0, 16 bytes long.
Data: < X > 00 B7 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021F58E15F80, 16 bytes long.
Data: < X > D8 B6 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021F58E10BE0, 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 0x0000021F58E16390, 16 bytes long.
Data: < X > B0 B6 DF 58 1F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021F58DFB6B0, 320 bytes long.
Data: < c X X > 90 63 E1 58 1F 02 00 00 E0 0B E1 58 1F 02 00 00
{277} normal block at 0x0000021F58E16020, 16 bytes long.
Data: < Y X > E0 59 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021F58E15E90, 16 bytes long.
Data: < Y X > B8 59 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021F58E0FF20, 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 0x0000021F58E16930, 16 bytes long.
Data: < Y X > 90 59 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021F58E10220, 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 0x0000021F58E15CB0, 16 bytes long.
Data: < X X > D8 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021F58E16A20, 16 bytes long.
Data: < X X > B0 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021F58E15D50, 16 bytes long.
Data: < X X > 88 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021F58E16200, 16 bytes long.
Data: <`X X > 60 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021F58E160C0, 16 bytes long.
Data: <8X X > 38 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021F58E0F300, 16 bytes long.
Data: < X X > 10 58 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021F58E0F260, 16 bytes long.
Data: < X > F0 D7 E0 58 1F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021F58E0D7F0, 40 bytes long.
Data: <` X P X > 60 F2 E0 58 1F 02 00 00 50 F1 DF 58 1F 02 00 00
{263} normal block at 0x0000021F58E0F1C0, 16 bytes long.
Data: < W X > F0 57 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021F58E0F170, 16 bytes long.
Data: < W X > C8 57 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021F58E101C0, 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 0x0000021F58E0F120, 16 bytes long.
Data: < W X > A0 57 E1 58 1F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021F58E157A0, 992 bytes long.
Data: < X X > 20 F1 E0 58 1F 02 00 00 C0 01 E1 58 1F 02 00 00
{95} normal block at 0x0000021F58E10400, 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 0x0000021F58E0F670, 16 bytes long.
Data: < X > A0 D6 E0 58 1F 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000021F58E0D6A0, 40 bytes long.
Data: <p X X > 70 F6 E0 58 1F 02 00 00 00 04 E1 58 1F 02 00 00
{72} normal block at 0x0000021F58E0F800, 16 bytes long.
Data: < > 80 EA C2 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021F58E0EEF0, 16 bytes long.
Data: <@ > 40 E9 C2 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021F58E0F3F0, 16 bytes long.
Data: < W > F8 57 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021F58E0F580, 16 bytes long.
Data: < W > D8 57 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021F58E0F4E0, 16 bytes long.
Data: <P > 50 04 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021F58E0F3A0, 16 bytes long.
Data: <0 > 30 04 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021F58E0EEA0, 16 bytes long.
Data: < > E0 02 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021F58E0F7B0, 16 bytes long.
Data: < > 10 04 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021F58E0F940, 16 bytes long.
Data: <p > 70 04 BF A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021F58E0F080, 16 bytes long.
Data: < > 18 C0 BD A6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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