Task 38650515

Name	test_236-GPUGRID_TEST_ATM_4STEP_20261023-1-4-RND4972_1
Workunit	31594841
Created	23 Oct 2026, 23:37:44 UTC
Sent	23 Oct 2026, 23:56:35 UTC
Report deadline	28 Oct 2026, 23:56:35 UTC
Received	24 Oct 2026, 1:27:51 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	646373
Run time	28 min 8 sec
CPU time	25 min 6 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	712.17 MB
Peak swap size	6.88 GB
Peak disk usage	3.91 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:04:29 (17436): wrapper (7.9.26016): starting
20:04:29 (17436): 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
20:04:30 (17436): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:04:30 (17436): 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) : {3835426} normal block at 0x000001A7A163EB40, 8 bytes long.
 Data: <        > 00 00 A9 A1 A7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001A7A3324620, 1080 bytes long.
 Data: < O              > D8 4F 00 00 CD CD CD CD 98 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A7A1641240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:55:39 (22572): wrapper (7.9.26016): starting
20:55:39 (22572): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1772} normal block at 0x00000159391957A0, 8 bytes long.
 Data: <  \9Y   > 00 00 5C 39 59 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000015939196540, 1080 bytes long.
 Data: < X      X       > 9C 58 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
Object dump complete.
21:05:50 (23776): wrapper (7.9.26016): starting
21:05:50 (23776): 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
21:27:16 (23776): C:/Windows/system32/cmd.exe exited; CPU time 1187.281250
21:27:16 (23776): 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: 22009056 bytes.
Dumping objects ->
{1860} normal block at 0x0000025EB81B4AA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1849} normal block at 0x0000025EB81B4480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1838} normal block at 0x0000025EB81B44F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1827} normal block at 0x0000025EB81B48E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1816} normal block at 0x0000025EB81B4640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1785} normal block at 0x0000025EB81A8E10, 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) : {1772} normal block at 0x0000025EB81B5460, 8 bytes long.
 Data: <    ^   > 00 00 17 B8 5E 02 00 00 
{305} normal block at 0x0000025EB81B5A00, 8 bytes long.
 Data: < c  ^   > 90 63 1B B8 5E 02 00 00 
{296} normal block at 0x0000025EB81A69E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000025EB81B59B0, 16 bytes long.
 Data: < b  ^           > 98 62 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025EB81B5230, 16 bytes long.
 Data: <pb  ^           > 70 62 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025EB81AFFB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000025EB81B5D20, 16 bytes long.
 Data: <Hb  ^           > 48 62 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025EB81B5A50, 16 bytes long.
 Data: < b  ^           > 20 62 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025EB81B50A0, 16 bytes long.
 Data: < a  ^           > F8 61 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025EB81B5D70, 16 bytes long.
 Data: < a  ^           > D0 61 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025EB81B4410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000025EB81B5960, 16 bytes long.
 Data: <X   ^           > 58 B5 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025EB81AF7D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000025EB81B5140, 16 bytes long.
 Data: <0   ^           > 30 B5 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025EB81B5000, 16 bytes long.
 Data: <    ^           > 08 B5 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025EB81B54B0, 16 bytes long.
 Data: <    ^           > E0 B4 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025EB81B5C80, 16 bytes long.
 Data: <    ^           > B8 B4 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025EB81B5BE0, 16 bytes long.
 Data: <    ^           > 90 B4 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025EB81B5820, 16 bytes long.
 Data: <h   ^           > 68 B4 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025EB81AFEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000025EB81B5050, 16 bytes long.
 Data: <@   ^           > 40 B4 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025EB819B440, 320 bytes long.
 Data: <PP  ^       ^   > 50 50 1B B8 5E 02 00 00 F0 FE 1A B8 5E 02 00 00 
{275} normal block at 0x0000025EB81B5500, 16 bytes long.
 Data: < a  ^           > B0 61 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025EB81B4FB0, 16 bytes long.
 Data: < a  ^           > 88 61 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025EB81AFE90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000025EB81B5B40, 16 bytes long.
 Data: <`a  ^           > 60 61 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025EB81AF8F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000025EB81B58C0, 16 bytes long.
 Data: < `  ^           > A8 60 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025EB81B53C0, 16 bytes long.
 Data: < `  ^           > 80 60 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025EB81B5F00, 16 bytes long.
 Data: <X`  ^           > 58 60 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025EB81B56E0, 16 bytes long.
 Data: <0`  ^           > 30 60 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025EB81B5640, 16 bytes long.
 Data: < `  ^           > 08 60 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025EB81B55A0, 16 bytes long.
 Data: < _  ^           > E0 5F 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025EB81B5190, 16 bytes long.
 Data: < C  ^           > A0 43 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025EB81B43A0, 40 bytes long.
 Data: < Q  ^       ^   > 90 51 1B B8 5E 02 00 00 10 8E 1A B8 5E 02 00 00 
{261} normal block at 0x0000025EB81B5410, 16 bytes long.
 Data: < _  ^           > C0 5F 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025EB81B5870, 16 bytes long.
 Data: < _  ^           > 98 5F 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025EB81AFE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000025EB81B57D0, 16 bytes long.
 Data: <p_  ^           > 70 5F 1B B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025EB81B5F70, 992 bytes long.
 Data: < W  ^   0   ^   > D0 57 1B B8 5E 02 00 00 30 FE 1A B8 5E 02 00 00 
{93} normal block at 0x0000025EB81AF890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000025EB81AEFF0, 16 bytes long.
 Data: <    ^           > 90 EE 19 B8 5E 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025EB819EE90, 40 bytes long.
 Data: <    ^       ^   > F0 EF 1A B8 5E 02 00 00 90 F8 1A B8 5E 02 00 00 
{70} normal block at 0x0000025EB81AF130, 16 bytes long.
 Data: <   x            > 80 EA E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025EB81AE960, 16 bytes long.
 Data: <@  x            > 40 E9 E5 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025EB81AE4B0, 16 bytes long.
 Data: < W x            > F8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025EB81AEFA0, 16 bytes long.
 Data: < W x            > D8 57 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025EB81AE7D0, 16 bytes long.
 Data: <P  x            > 50 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025EB81AEE10, 16 bytes long.
 Data: <0  x            > 30 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025EB81AF0E0, 16 bytes long.
 Data: <   x            > E0 02 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025EB81AE9B0, 16 bytes long.
 Data: <   x            > 10 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025EB81AE870, 16 bytes long.
 Data: <p  x            > 70 04 E2 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025EB81AF270, 16 bytes long.
 Data: <   x            > 18 C0 E0 78 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>