Task 38681458
| Name | test_172-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND1659_0 |
| Workunit | 31623122 |
| Created | 27 Oct 2026, 4:04:00 UTC |
| Sent | 27 Oct 2026, 4:04:01 UTC |
| Report deadline | 1 Nov 2026, 4:04:01 UTC |
| Received | 27 Oct 2026, 5:43:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 539539 |
| Run time | 1 hours 0 min 38 sec |
| CPU time | 59 min 1 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 4,056.34 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 676.20 MB |
| Peak swap size | 5.21 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
05:14:29 (5960): wrapper (7.9.26016): starting
05:14:29 (5960): 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
05:14:30 (5960): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:14:30 (5960): 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) : {3835183} normal block at 0x000001BA223C82E0, 8 bytes long.
Data: < 8" > 00 00 38 22 BA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001BA24015CC0, 1080 bytes long.
Data: <D l > 44 18 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BA223D0800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:21:20 (12192): wrapper (7.9.26016): starting
06:21:20 (12192): 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
06:42:43 (12192): C:/Windows/system32/cmd.exe exited; CPU time 1250.609375
06:42:43 (12192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 19885123 bytes.
Dumping objects ->
{1625} normal block at 0x000001FBDDB92C00, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1614} normal block at 0x000001FBDDB92DC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1603} normal block at 0x000001FBDDB92D50, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1592} normal block at 0x000001FBDDB92B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1581} normal block at 0x000001FBDDB928F0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1550} normal block at 0x000001FBDDB8D230, 64 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 0x000001FBDDB8D190, 85 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) : {1536} normal block at 0x000001FBDDB93BE0, 8 bytes long.
Data: < > 00 00 B5 DD FB 01 00 00
{908} normal block at 0x000001FBDDB75D80, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{298} normal block at 0x000001FBDDB93D70, 8 bytes long.
Data: < H > E0 48 B9 DD FB 01 00 00
{289} normal block at 0x000001FBDDB7AD00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001FBDDB93780, 16 bytes long.
Data: < G > E8 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FBDDB93D20, 16 bytes long.
Data: < G > C0 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FBDDB8D780, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001FBDDB93DC0, 16 bytes long.
Data: < G > 98 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001FBDDB93CD0, 16 bytes long.
Data: <pG > 70 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FBDDB93730, 16 bytes long.
Data: <HG > 48 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FBDDB94270, 16 bytes long.
Data: < G > 20 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FBDDB92EA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001FBDDB93C80, 16 bytes long.
Data: <X > 58 D4 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FBDDB8E140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001FBDDB93B90, 16 bytes long.
Data: <0 > 30 D4 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBDDB94220, 16 bytes long.
Data: < > 08 D4 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FBDDB94450, 16 bytes long.
Data: < > E0 D3 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBDDB94360, 16 bytes long.
Data: < > B8 D3 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FBDDB94130, 16 bytes long.
Data: < > 90 D3 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FBDDB93A50, 16 bytes long.
Data: <h > 68 D3 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FBDDB8D7E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001FBDDB940E0, 16 bytes long.
Data: <@ > 40 D3 B8 DD FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FBDDB8D340, 320 bytes long.
Data: < @ > E0 40 B9 DD FB 01 00 00 E0 D7 B8 DD FB 01 00 00
{268} normal block at 0x000001FBDDB94040, 16 bytes long.
Data: < G > 00 47 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FBDDB94090, 16 bytes long.
Data: < F > D8 46 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FBDDB8DF00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001FBDDB93E60, 16 bytes long.
Data: < F > B0 46 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FBDDB8DA20, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001FBDDB936E0, 16 bytes long.
Data: < E > F8 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FBDDB93FF0, 16 bytes long.
Data: < E > D0 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FBDDB937D0, 16 bytes long.
Data: < E > A8 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FBDDB93B40, 16 bytes long.
Data: < E > 80 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FBDDB93FA0, 16 bytes long.
Data: <XE > 58 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FBDDB93E10, 16 bytes long.
Data: <0E > 30 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FBDDB93C30, 16 bytes long.
Data: <0. > 30 2E B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001FBDDB92E30, 40 bytes long.
Data: <0< 0 > 30 3C B9 DD FB 01 00 00 30 D2 B8 DD FB 01 00 00
{254} normal block at 0x000001FBDDB93AF0, 16 bytes long.
Data: < E > 10 45 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001FBDDB943B0, 16 bytes long.
Data: < D > E8 44 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001FBDDB8D5A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001FBDDB93F00, 16 bytes long.
Data: < D > C0 44 B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001FBDDB944C0, 992 bytes long.
Data: < ? > 00 3F B9 DD FB 01 00 00 A0 D5 B8 DD FB 01 00 00
{86} normal block at 0x000001FBDDB8DE40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001FBDDB87C50, 16 bytes long.
Data: < * > B0 2A B9 DD FB 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001FBDDB92AB0, 40 bytes long.
Data: <P| @ > 50 7C B8 DD FB 01 00 00 40 DE B8 DD FB 01 00 00
{63} normal block at 0x000001FBDDB87C00, 16 bytes long.
Data: < % > 80 EA 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FBDDB87E80, 16 bytes long.
Data: <@ % > 40 E9 25 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FBDDB87FC0, 16 bytes long.
Data: < W" > F8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FBDDB87B60, 16 bytes long.
Data: < W" > D8 57 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FBDDB877F0, 16 bytes long.
Data: <P " > 50 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FBDDB87980, 16 bytes long.
Data: <0 " > 30 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001FBDDB87DE0, 16 bytes long.
Data: < " > E0 02 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001FBDDB87BB0, 16 bytes long.
Data: < " > 10 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001FBDDB88100, 16 bytes long.
Data: <p " > 70 04 22 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001FBDDB87930, 16 bytes long.
Data: < > 18 C0 20 E3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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