Task 38660029
| Name | test_1857-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7646_0 |
| Workunit | 31603560 |
| Created | 24 Oct 2026, 13:43:44 UTC |
| Sent | 24 Oct 2026, 17:02:09 UTC |
| Report deadline | 29 Oct 2026, 17:02:09 UTC |
| Received | 24 Oct 2026, 18:17:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 559888 |
| Run time | 20 min 32 sec |
| CPU time | 18 min 25 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 112,285.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 858.55 MB |
| Peak swap size | 13.80 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:06:50 (33192): wrapper (7.9.26016): starting
18:06:50 (33192): 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
18:06:52 (33192): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:06:52 (33192): 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) : {3835190} normal block at 0x0000023B0F32EF90, 8 bytes long.
Data: < ; > 00 00 88 0F 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000023B0F359F20, 1080 bytes long.
Data: < C H > A8 43 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023B0F330A60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:39:28 (3056): wrapper (7.9.26016): starting
18:39:28 (3056): 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
18:52:16 (3056): C:/Windows/system32/cmd.exe exited; CPU time 752.593750
18:52:16 (3056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 19105534 bytes.
Dumping objects ->
{1624} normal block at 0x000001D50E664830, 48 bytes long.
Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1613} normal block at 0x000001D50E660190, 32 bytes long.
Data: <HOME=D:\Boinc\da> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1602} normal block at 0x000001D50E65FCB0, 32 bytes long.
Data: <TMP=D:\Boinc\dat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61 74
{1591} normal block at 0x000001D50E660430, 32 bytes long.
Data: <TEMP=D:\Boinc\da> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1580} normal block at 0x000001D50E65FF50, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1549} normal block at 0x000001D50E664980, 48 bytes long.
Data: <PATH=D:\Boinc\da> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 64 61
{1538} normal block at 0x000001D50E65E6F0, 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) : {1535} normal block at 0x000001D50E665D80, 8 bytes long.
Data: < _ > 00 00 5F 0E D5 01 00 00
{912} normal block at 0x000001D50E65E790, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001D50E666140, 8 bytes long.
Data: < gf > B0 67 66 0E D5 01 00 00
{297} normal block at 0x000001D50E655ED0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001D50E665510, 16 bytes long.
Data: < ff > B8 66 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D50E665790, 16 bytes long.
Data: < ff > 90 66 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D50E65FD70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001D50E666320, 16 bytes long.
Data: <hff > 68 66 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D50E6661E0, 16 bytes long.
Data: <@ff > 40 66 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D50E665F60, 16 bytes long.
Data: < ff > 18 66 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D50E6656A0, 16 bytes long.
Data: < ef > F0 65 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D50E6647C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001D50E665BF0, 16 bytes long.
Data: < e > B8 90 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D50E6600D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001D50E665970, 16 bytes long.
Data: < e > 90 90 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D50E665DD0, 16 bytes long.
Data: <h e > 68 90 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D50E6660A0, 16 bytes long.
Data: <@ e > 40 90 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D50E665420, 16 bytes long.
Data: < e > 18 90 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D50E665A10, 16 bytes long.
Data: < e > F0 8F 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D50E665AB0, 16 bytes long.
Data: < e > C8 8F 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D50E65FE90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001D50E666280, 16 bytes long.
Data: < e > A0 8F 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D50E658FA0, 320 bytes long.
Data: < bf e > 80 62 66 0E D5 01 00 00 90 FE 65 0E D5 01 00 00
{276} normal block at 0x000001D50E666000, 16 bytes long.
Data: < ef > D0 65 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D50E665650, 16 bytes long.
Data: < ef > A8 65 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D50E65FBF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001D50E6658D0, 16 bytes long.
Data: < ef > 80 65 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D50E65FE30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001D50E6653D0, 16 bytes long.
Data: < df > C8 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D50E6656F0, 16 bytes long.
Data: < df > A0 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D50E665C90, 16 bytes long.
Data: <xdf > 78 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D50E665F10, 16 bytes long.
Data: <Pdf > 50 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D50E6654C0, 16 bytes long.
Data: <(df > 28 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D50E666190, 16 bytes long.
Data: < df > 00 64 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D50E6662D0, 16 bytes long.
Data: < If > 10 49 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D50E664910, 40 bytes long.
Data: < bf If > D0 62 66 0E D5 01 00 00 80 49 66 0E D5 01 00 00
{262} normal block at 0x000001D50E665600, 16 bytes long.
Data: < cf > E0 63 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D50E665470, 16 bytes long.
Data: < cf > B8 63 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D50E65FB90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001D50E666230, 16 bytes long.
Data: < cf > 90 63 66 0E D5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D50E666390, 992 bytes long.
Data: <0bf e > 30 62 66 0E D5 01 00 00 90 FB 65 0E D5 01 00 00
{94} normal block at 0x000001D50E660070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001D50E65F690, 16 bytes long.
Data: < e > 80 E6 65 0E D5 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001D50E65E680, 40 bytes long.
Data: < e p f > 90 F6 65 0E D5 01 00 00 70 00 66 0E D5 01 00 00
{71} normal block at 0x000001D50E65EAB0, 16 bytes long.
Data: < N. > 80 EA 4E 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D50E65EBA0, 16 bytes long.
Data: <@ N. > 40 E9 4E 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D50E65F550, 16 bytes long.
Data: < WK. > F8 57 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D50E65ECE0, 16 bytes long.
Data: < WK. > D8 57 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D50E65F7D0, 16 bytes long.
Data: <P K. > 50 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D50E65F460, 16 bytes long.
Data: <0 K. > 30 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D50E65F280, 16 bytes long.
Data: < K. > E0 02 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D50E65F6E0, 16 bytes long.
Data: < K. > 10 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D50E65F0A0, 16 bytes long.
Data: <p K. > 70 04 4B 2E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D50E65EC90, 16 bytes long.
Data: < I. > 18 C0 49 2E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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