Task 38683416
| Name | test_126-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND6041_0 |
| Workunit | 31624974 |
| Created | 27 Oct 2026, 11:43:32 UTC |
| Sent | 27 Oct 2026, 11:43:37 UTC |
| Report deadline | 1 Nov 2026, 11:43:37 UTC |
| Received | 27 Oct 2026, 12:27:10 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 653402 |
| Run time | 29 min 27 sec |
| CPU time | 26 min 53 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 675.67 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:53:58 (13512): wrapper (7.9.26016): starting
07:53:58 (13512): 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
07:54:01 (13512): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:54:01 (13512): 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:\BOINC\DATA\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 'D:\BOINC\DATA\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) : {3835104} normal block at 0x00000245A1380A90, 8 bytes long.
Data: < E > 00 00 8D A1 45 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000245A3143BE0, 1080 bytes long.
Data: < D > 1C 8C 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000245A1376D30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:00:23 (22852): wrapper (7.9.26016): starting
08:00:23 (22852): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\DATA\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
08:26:30 (22852): C:/Windows/system32/cmd.exe exited; CPU time 1545.203125
08:26:30 (22852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 30433307 bytes.
Dumping objects ->
{1539} normal block at 0x000001E8A16C4C50, 48 bytes long.
Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1528} normal block at 0x000001E8A16BFDB0, 32 bytes long.
Data: <HOME=D:\BOINC\DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1517} normal block at 0x000001E8A16BFA50, 32 bytes long.
Data: <TMP=D:\BOINC\DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 54
{1506} normal block at 0x000001E8A16C0830, 32 bytes long.
Data: <TEMP=D:\BOINC\DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1495} normal block at 0x000001E8A16C0650, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1464} normal block at 0x000001E8A16C4D30, 48 bytes long.
Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
..\api\boinc_api.cpp(309) : {1451} normal block at 0x000001E8A16C64C0, 8 bytes long.
Data: < h > 00 00 68 A1 E8 01 00 00
{304} normal block at 0x000001E8A16C5C50, 8 bytes long.
Data: < jl > 80 6A 6C A1 E8 01 00 00
{295} normal block at 0x000001E8A16B7760, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001E8A16C5D90, 16 bytes long.
Data: <xYl > 78 59 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E8A16C5C00, 16 bytes long.
Data: <PYl > 50 59 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E8A16BFBD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001E8A16C5BB0, 16 bytes long.
Data: <(Yl > 28 59 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E8A16C6880, 16 bytes long.
Data: < Yl > 00 59 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8A16C5E30, 16 bytes long.
Data: < Xl > D8 58 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E8A16C5AC0, 16 bytes long.
Data: < Xl > B0 58 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E8A16C48D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001E8A16C6420, 16 bytes long.
Data: < j > 08 FD 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E8A16C05F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001E8A16C5B60, 16 bytes long.
Data: < j > E0 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8A16C6920, 16 bytes long.
Data: < j > B8 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8A16C6380, 16 bytes long.
Data: < j > 90 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8A16C6060, 16 bytes long.
Data: <h j > 68 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8A16C5CF0, 16 bytes long.
Data: <@ j > 40 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E8A16C6830, 16 bytes long.
Data: < j > 18 FC 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8A16C03B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001E8A16C5D40, 16 bytes long.
Data: < j > F0 FB 6A A1 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E8A16AFBF0, 320 bytes long.
Data: <@]l l > 40 5D 6C A1 E8 01 00 00 B0 03 6C A1 E8 01 00 00
{274} normal block at 0x000001E8A16C6510, 16 bytes long.
Data: < Xl > 90 58 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8A16C5B10, 16 bytes long.
Data: <hXl > 68 58 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E8A16C0890, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001E8A16C66A0, 16 bytes long.
Data: <@Xl > 40 58 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E8A16C0230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001E8A16C6740, 16 bytes long.
Data: < Wl > 88 57 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8A16C5CA0, 16 bytes long.
Data: <`Wl > 60 57 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8A16C61F0, 16 bytes long.
Data: <8Wl > 38 57 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8A16C6970, 16 bytes long.
Data: < Wl > 10 57 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E8A16C1350, 16 bytes long.
Data: < Vl > E8 56 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E8A16C1080, 16 bytes long.
Data: < Vl > C0 56 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8A16C0C20, 16 bytes long.
Data: < Kl > E0 4B 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E8A16C4BE0, 40 bytes long.
Data: < l 0Ml > 20 0C 6C A1 E8 01 00 00 30 4D 6C A1 E8 01 00 00
{260} normal block at 0x000001E8A16C1300, 16 bytes long.
Data: < Vl > A0 56 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E8A16C0B80, 16 bytes long.
Data: <xVl > 78 56 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E8A16C06B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001E8A16C0B30, 16 bytes long.
Data: <PVl > 50 56 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E8A16C5650, 992 bytes long.
Data: <0 l l > 30 0B 6C A1 E8 01 00 00 B0 06 6C A1 E8 01 00 00
{92} normal block at 0x000001E8A16BF990, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001E8A16C1800, 16 bytes long.
Data: < Kl > 00 4B 6C A1 E8 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001E8A16C4B00, 40 bytes long.
Data: < l k > 00 18 6C A1 E8 01 00 00 90 F9 6B A1 E8 01 00 00
{69} normal block at 0x000001E8A16C18F0, 16 bytes long.
Data: < ] > 80 EA 5D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E8A16C1710, 16 bytes long.
Data: <@ ] > 40 E9 5D F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E8A16C0CC0, 16 bytes long.
Data: < WZ > F8 57 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E8A16C17B0, 16 bytes long.
Data: < WZ > D8 57 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E8A16C0AE0, 16 bytes long.
Data: <P Z > 50 04 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E8A16C09A0, 16 bytes long.
Data: <0 Z > 30 04 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E8A16C1620, 16 bytes long.
Data: < Z > E0 02 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E8A16C0BD0, 16 bytes long.
Data: < Z > 10 04 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E8A16C1260, 16 bytes long.
Data: <p Z > 70 04 5A F5 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E8A16C16C0, 16 bytes long.
Data: < X > 18 C0 58 F5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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