Task 38682786
| Name | test_163-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND2144_0 |
| Workunit | 31624380 |
| Created | 27 Oct 2026, 9:07:17 UTC |
| Sent | 27 Oct 2026, 9:07:20 UTC |
| Report deadline | 1 Nov 2026, 9:07:20 UTC |
| Received | 27 Oct 2026, 11:17:19 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 604846 |
| Run time | 43 min 29 sec |
| CPU time | 41 min 9 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 | 713.06 MB |
| Peak swap size | 9.74 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:09:18 (17144): wrapper (7.9.26016): starting
04:09:18 (17144): 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
04:09:19 (17144): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:09:19 (17144): 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\13\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\13\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) : {3835106} normal block at 0x000001D837780980, 8 bytes long.
Data: < q7 > 00 00 71 37 D8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001D83785E930, 1080 bytes long.
Data: < > F4 8B 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D8377762D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:53:04 (32204): wrapper (7.9.26016): starting
05:53:04 (32204): 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\13\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
06:16:54 (32204): C:/Windows/system32/cmd.exe exited; CPU time 1416.171875
06:16:54 (32204): 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: 25001409 bytes.
Dumping objects ->
{1541} normal block at 0x000001C4187E5780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001C4187E55C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001C4187E5470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001C4187E5400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001C4187E5390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001C4187D0510, 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) : {1453} normal block at 0x000001C4187E6740, 8 bytes long.
Data: < > 00 00 D5 18 C4 01 00 00
{304} normal block at 0x000001C4187E6880, 8 bytes long.
Data: < o~ > 80 6F 7E 18 C4 01 00 00
{295} normal block at 0x000001C4187D6E00, 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 0x000001C4187E6DD0, 16 bytes long.
Data: <x^~ > 78 5E 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C4187E6010, 16 bytes long.
Data: <P^~ > 50 5E 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C4187DF070, 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 0x000001C4187E6790, 16 bytes long.
Data: <(^~ > 28 5E 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C4187E6D80, 16 bytes long.
Data: < ^~ > 00 5E 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C4187E62E0, 16 bytes long.
Data: < ]~ > D8 5D 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C4187E6420, 16 bytes long.
Data: < ]~ > B0 5D 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C4187E5320, 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 0x000001C4187E6A10, 16 bytes long.
Data: <H | > 48 D0 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C4187DE770, 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 0x000001C4187E6380, 16 bytes long.
Data: < | > 20 D0 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C4187E68D0, 16 bytes long.
Data: < | > F8 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C4187E5FC0, 16 bytes long.
Data: < | > D0 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C4187E6290, 16 bytes long.
Data: < | > A8 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C4187E64C0, 16 bytes long.
Data: < | > 80 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C4187E6F10, 16 bytes long.
Data: <X | > 58 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C4187DEB90, 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 0x000001C4187E60B0, 16 bytes long.
Data: <0 | > 30 CF 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C4187CCF30, 320 bytes long.
Data: < `~ } > B0 60 7E 18 C4 01 00 00 90 EB 7D 18 C4 01 00 00
{274} normal block at 0x000001C4187E6600, 16 bytes long.
Data: < ]~ > 90 5D 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C4187E6EC0, 16 bytes long.
Data: <h]~ > 68 5D 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C4187DE410, 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 0x000001C4187E69C0, 16 bytes long.
Data: <@]~ > 40 5D 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C4187DE530, 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 0x000001C4187E6100, 16 bytes long.
Data: < \~ > 88 5C 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C4187E6E70, 16 bytes long.
Data: <`\~ > 60 5C 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C4187E6150, 16 bytes long.
Data: <8\~ > 38 5C 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C4187E61F0, 16 bytes long.
Data: < \~ > 10 5C 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C4187E66A0, 16 bytes long.
Data: < [~ > E8 5B 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C4187E0AA0, 16 bytes long.
Data: < [~ > C0 5B 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C4187E0A50, 16 bytes long.
Data: <@R~ > 40 52 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C4187E5240, 40 bytes long.
Data: <P ~ } > 50 0A 7E 18 C4 01 00 00 10 05 7D 18 C4 01 00 00
{260} normal block at 0x000001C4187E0A00, 16 bytes long.
Data: < [~ > A0 5B 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C4187E0960, 16 bytes long.
Data: <x[~ > 78 5B 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C4187DE9B0, 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 0x000001C4187E08C0, 16 bytes long.
Data: <P[~ > 50 5B 7E 18 C4 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C4187E5B50, 992 bytes long.
Data: < ~ } > C0 08 7E 18 C4 01 00 00 B0 E9 7D 18 C4 01 00 00
{92} normal block at 0x000001C4187DE8F0, 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 0x000001C4187E1310, 16 bytes long.
Data: <` | > 60 D1 7C 18 C4 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C4187CD160, 40 bytes long.
Data: < ~ } > 10 13 7E 18 C4 01 00 00 F0 E8 7D 18 C4 01 00 00
{69} normal block at 0x000001C4187E10E0, 16 bytes long.
Data: < 9R > 80 EA 39 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C4187E1630, 16 bytes long.
Data: <@ 9R > 40 E9 39 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C4187E1720, 16 bytes long.
Data: < W6R > F8 57 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C4187E0DC0, 16 bytes long.
Data: < W6R > D8 57 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C4187E1590, 16 bytes long.
Data: <P 6R > 50 04 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C4187E16D0, 16 bytes long.
Data: <0 6R > 30 04 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C4187E1540, 16 bytes long.
Data: < 6R > E0 02 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C4187E0FF0, 16 bytes long.
Data: < 6R > 10 04 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C4187E15E0, 16 bytes long.
Data: <p 6R > 70 04 36 52 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C4187E0AF0, 16 bytes long.
Data: < 4R > 18 C0 34 52 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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