Task 38657612
| Name | test_168-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6554_1 |
| Workunit | 31600619 |
| Created | 24 Oct 2026, 11:51:32 UTC |
| Sent | 24 Oct 2026, 11:58:32 UTC |
| Report deadline | 29 Oct 2026, 11:58:32 UTC |
| Received | 24 Oct 2026, 13:21:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646090 |
| Run time | 33 min 46 sec |
| CPU time | 30 min 7 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 20,847.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.04 GB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:34 (41360): wrapper (7.9.26016): starting
05:43:34 (41360): 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
05:43:35 (41360): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:43:35 (41360): 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) : {3835123} normal block at 0x0000019F6940E7D0, 8 bytes long.
Data: < si > 00 00 73 69 9F 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000019F6B125940, 1080 bytes long.
Data: < w > C8 77 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000019F69412670, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:55:21 (38444): wrapper (7.9.26016): starting
05:55:21 (38444): 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
06:20:37 (38444): C:/Windows/system32/cmd.exe exited; CPU time 1392.546875
06:20:37 (38444): 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: 30958706 bytes.
Dumping objects ->
{1550} normal block at 0x00000164632D5130, 48 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 0x00000164632D5210, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x00000164632D4E90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1517} normal block at 0x00000164632D4E20, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1506} normal block at 0x00000164632D4CD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x00000164632CA0B0, 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) : {1462} normal block at 0x00000164632D73D0, 8 bytes long.
Data: < &cd > 00 00 26 63 64 01 00 00
{312} normal block at 0x00000164632D68E0, 8 bytes long.
Data: < |-cd > 20 7C 2D 63 64 01 00 00
{303} normal block at 0x00000164632C76F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x00000164632D6E80, 16 bytes long.
Data: <({-cd > 28 7B 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000164632D69D0, 16 bytes long.
Data: < {-cd > 00 7B 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000164632D1000, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x00000164632D6CA0, 16 bytes long.
Data: < z-cd > D8 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000164632D7740, 16 bytes long.
Data: < z-cd > B0 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000164632D76F0, 16 bytes long.
Data: < z-cd > 88 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000164632D6E30, 16 bytes long.
Data: <`z-cd > 60 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000164632D52F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x00000164632D7060, 16 bytes long.
Data: < +cd > B8 FE 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000164632D0FA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x00000164632D6C50, 16 bytes long.
Data: < +cd > 90 FE 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000164632D6B60, 16 bytes long.
Data: <h +cd > 68 FE 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000164632D7330, 16 bytes long.
Data: <@ +cd > 40 FE 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000164632D76A0, 16 bytes long.
Data: < +cd > 18 FE 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000164632D6DE0, 16 bytes long.
Data: < +cd > F0 FD 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000164632D6840, 16 bytes long.
Data: < +cd > C8 FD 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000164632D1240, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x00000164632D7380, 16 bytes long.
Data: < +cd > A0 FD 2B 63 64 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000164632BFDA0, 320 bytes long.
Data: < s-cd @ -cd > 80 73 2D 63 64 01 00 00 40 12 2D 63 64 01 00 00
{282} normal block at 0x00000164632D6BB0, 16 bytes long.
Data: <@z-cd > 40 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000164632D6D90, 16 bytes long.
Data: < z-cd > 18 7A 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000164632D11E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x00000164632D6AC0, 16 bytes long.
Data: < y-cd > F0 79 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000164632D0DC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x00000164632D6980, 16 bytes long.
Data: <8y-cd > 38 79 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000164632D6A70, 16 bytes long.
Data: < y-cd > 10 79 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000164632D6930, 16 bytes long.
Data: < x-cd > E8 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000164632D71F0, 16 bytes long.
Data: < x-cd > C0 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000164632D72E0, 16 bytes long.
Data: < x-cd > 98 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000164632D7010, 16 bytes long.
Data: <px-cd > 70 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000164632D6F20, 16 bytes long.
Data: < R-cd > 80 52 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000164632D5280, 40 bytes long.
Data: < o-cd ,cd > 20 6F 2D 63 64 01 00 00 B0 A0 2C 63 64 01 00 00
{268} normal block at 0x00000164632D7290, 16 bytes long.
Data: <Px-cd > 50 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000164632D6B10, 16 bytes long.
Data: <(x-cd > 28 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000164632D0E20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x00000164632D6C00, 16 bytes long.
Data: < x-cd > 00 78 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000164632D7800, 992 bytes long.
Data: < l-cd -cd > 00 6C 2D 63 64 01 00 00 20 0E 2D 63 64 01 00 00
{100} normal block at 0x00000164632D0940, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x00000164632CED00, 16 bytes long.
Data: < O-cd > 00 4F 2D 63 64 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x00000164632D4F00, 40 bytes long.
Data: < ,cd @ -cd > 00 ED 2C 63 64 01 00 00 40 09 2D 63 64 01 00 00
{77} normal block at 0x00000164632CF0C0, 16 bytes long.
Data: < > 80 EA BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000164632CE800, 16 bytes long.
Data: <@ > 40 E9 BA A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000164632CE350, 16 bytes long.
Data: < W > F8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000164632CE2B0, 16 bytes long.
Data: < W > D8 57 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000164632CE7B0, 16 bytes long.
Data: <P > 50 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000164632CF070, 16 bytes long.
Data: <0 > 30 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000164632CE490, 16 bytes long.
Data: < > E0 02 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000164632CEC60, 16 bytes long.
Data: < > 10 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000164632CE440, 16 bytes long.
Data: <p > 70 04 B7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000164632CEAD0, 16 bytes long.
Data: < > 18 C0 B5 A5 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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