Task 38679164
| Name | test_441-GPUGRID_TEST_ATM_40STEP_20261023-18-40-RND3934_0 |
| Workunit | 31620955 |
| Created | 26 Oct 2026, 19:38:33 UTC |
| Sent | 26 Oct 2026, 19:38:46 UTC |
| Report deadline | 31 Oct 2026, 19:38:46 UTC |
| Received | 27 Oct 2026, 7:02:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 620057 |
| Run time | 45 min 57 sec |
| CPU time | 44 min 13 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 5,156.89 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 692.13 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>
21:55:02 (21804): wrapper (7.9.26016): starting
21:55:02 (21804): 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
21:55:04 (21804): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:55:04 (21804): 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) : {3835093} normal block at 0x000001834719AC30, 8 bytes long.
Data: < G > 00 00 16 47 83 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000018348E34CA0, 1080 bytes long.
Data: <l6 > 6C 36 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001834718EED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:23:29 (13948): wrapper (7.9.26016): starting
08:23:29 (13948): 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
09:02:06 (13948): C:/Windows/system32/cmd.exe exited; CPU time 2309.890625
09:02:06 (13948): 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: 35006362 bytes.
Dumping objects ->
{1534} normal block at 0x00000216B6393AC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000216B6393A50, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x00000216B6393DD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x00000216B6393C80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x00000216B63939E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x00000216B637DE50, 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) : {1446} normal block at 0x00000216B6394C90, 8 bytes long.
Data: < 2 > 00 00 32 B6 16 02 00 00
{298} normal block at 0x00000216B6394C40, 8 bytes long.
Data: < U9 > D0 55 39 B6 16 02 00 00
{289} normal block at 0x00000216B637E4D0, 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 0x00000216B6394D80, 16 bytes long.
Data: < T9 > D8 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000216B6394600, 16 bytes long.
Data: < T9 > B0 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000216B638D940, 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 0x00000216B6394740, 16 bytes long.
Data: < T9 > 88 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000216B6394B50, 16 bytes long.
Data: <`T9 > 60 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000216B6394560, 16 bytes long.
Data: <8T9 > 38 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000216B6394880, 16 bytes long.
Data: < T9 > 10 54 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000216B6394070, 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 0x00000216B6394AB0, 16 bytes long.
Data: < 7 > 18 D4 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000216B638D4C0, 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 0x00000216B6394FB0, 16 bytes long.
Data: < 7 > F0 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000216B6394D30, 16 bytes long.
Data: < 7 > C8 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000216B6394CE0, 16 bytes long.
Data: < 7 > A0 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000216B6394B00, 16 bytes long.
Data: <x 7 > 78 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000216B6394970, 16 bytes long.
Data: <P 7 > 50 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000216B6394A10, 16 bytes long.
Data: <( 7 > 28 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000216B638DF40, 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 0x00000216B6394650, 16 bytes long.
Data: < 7 > 00 D3 37 B6 16 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000216B637D300, 320 bytes long.
Data: <PF9 @ 8 > 50 46 39 B6 16 02 00 00 40 DF 38 B6 16 02 00 00
{268} normal block at 0x00000216B6394BF0, 16 bytes long.
Data: < S9 > F0 53 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000216B63947E0, 16 bytes long.
Data: < S9 > C8 53 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000216B638E120, 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 0x00000216B6394470, 16 bytes long.
Data: < S9 > A0 53 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000216B638DA60, 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 0x00000216B6395050, 16 bytes long.
Data: < R9 > E8 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000216B6394BA0, 16 bytes long.
Data: < R9 > C0 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000216B6394A60, 16 bytes long.
Data: < R9 > 98 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000216B6394DD0, 16 bytes long.
Data: <pR9 > 70 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000216B6394510, 16 bytes long.
Data: <HR9 > 48 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000216B63945B0, 16 bytes long.
Data: < R9 > 20 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000216B63944C0, 16 bytes long.
Data: < @9 > E0 40 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000216B63940E0, 40 bytes long.
Data: < D9 P 7 > C0 44 39 B6 16 02 00 00 50 DE 37 B6 16 02 00 00
{254} normal block at 0x00000216B6394380, 16 bytes long.
Data: < R9 > 00 52 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000216B6394330, 16 bytes long.
Data: < Q9 > D8 51 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x00000216B638D460, 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 0x00000216B63949C0, 16 bytes long.
Data: < Q9 > B0 51 39 B6 16 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x00000216B63951B0, 992 bytes long.
Data: < I9 ` 8 > C0 49 39 B6 16 02 00 00 60 D4 38 B6 16 02 00 00
{86} normal block at 0x00000216B638D9A0, 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 0x00000216B638A5C0, 16 bytes long.
Data: < 8 > 00 D1 38 B6 16 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x00000216B638D100, 40 bytes long.
Data: < 8 8 > C0 A5 38 B6 16 02 00 00 A0 D9 38 B6 16 02 00 00
{63} normal block at 0x00000216B638A340, 16 bytes long.
Data: < > 80 EA 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000216B638AF20, 16 bytes long.
Data: <@ > 40 E9 99 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000216B638A610, 16 bytes long.
Data: < W > F8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000216B638A2F0, 16 bytes long.
Data: < W > D8 57 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000216B638A480, 16 bytes long.
Data: <P > 50 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000216B638A430, 16 bytes long.
Data: <0 > 30 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000216B638A2A0, 16 bytes long.
Data: < > E0 02 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000216B638A3E0, 16 bytes long.
Data: < > 10 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000216B638A7A0, 16 bytes long.
Data: <p > 70 04 96 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x00000216B638A200, 16 bytes long.
Data: < > 18 C0 94 E1 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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