Task 38656521

Name	test_268-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3749_0
Workunit	31600240
Created	24 Oct 2026, 10:43:30 UTC
Sent	24 Oct 2026, 10:44:01 UTC
Report deadline	29 Oct 2026, 10:44:01 UTC
Received	25 Oct 2026, 13:16:28 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	561090
Run time	43 min 11 sec
CPU time	43 min 11 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	8,189.73 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	3.51 GB
Peak swap size	3.76 GB
Peak disk usage	2.97 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:39:22 (9136): wrapper (7.9.26016): starting
22:39:22 (9136): 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
22:39:24 (9136): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:24 (9136): 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\4\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\4\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) : {3835103} normal block at 0x00000261B7D36B90, 8 bytes long.
 Data: <    a   > 00 00 D0 B7 61 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000261B9762440, 1080 bytes long.
 Data: < e      `       > 94 65 00 00 CD CD CD CD 60 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000261B7D40660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:51:31 (32712): wrapper (7.9.26016): starting
05:51:31 (32712): 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\4\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1453} normal block at 0x000002CBD9B21FA0, 8 bytes long.
 Data: <        > 00 00 AF D9 CB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002CBD9B23C50, 1080 bytes long.
 Data: <d       D       > 64 18 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
08:06:22 (10384): wrapper (7.9.26016): starting
08:06:22 (10384): 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\4\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
08:15:40 (10384): C:/Windows/system32/cmd.exe exited; CPU time 472.609375
08:15:40 (10384): 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: 10631700 bytes.
Dumping objects ->
{1541} normal block at 0x000001C8227AEAB0, 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 0x000001C8227AEA40, 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 0x000001C8227AE9D0, 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 0x000001C8227AE8F0, 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 0x000001C8227AEC00, 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 0x000001C8227B4980, 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 0x000001C8227B59D0, 8 bytes long.
 Data: <  o"    > 00 00 6F 22 C8 01 00 00 
{301} normal block at 0x000001C8227B4AD0, 8 bytes long.
 Data: < `{"    > 10 60 7B 22 C8 01 00 00 
{292} normal block at 0x000001C82279B800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001C8227B5980, 16 bytes long.
 Data: < _{"            > 18 5F 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C8227B4E90, 16 bytes long.
 Data: < ^{"            > F0 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C8227B0990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001C8227B4E40, 16 bytes long.
 Data: < ^{"            > C8 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C8227B5930, 16 bytes long.
 Data: < ^{"            > A0 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C8227B5890, 16 bytes long.
 Data: <x^{"            > 78 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C8227B5840, 16 bytes long.
 Data: <P^{"            > 50 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C8227AE880, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001C8227B5520, 16 bytes long.
 Data: < I{"            > 18 49 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C8227B0B70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001C8227B4DA0, 16 bytes long.
 Data: < H{"            > F0 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C8227B5020, 16 bytes long.
 Data: < H{"            > C8 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C8227B54D0, 16 bytes long.
 Data: < H{"            > A0 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C8227B5750, 16 bytes long.
 Data: <xH{"            > 78 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C8227B4DF0, 16 bytes long.
 Data: <PH{"            > 50 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C8227B4D50, 16 bytes long.
 Data: <(H{"            > 28 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C8227B0B10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001C8227B4C10, 16 bytes long.
 Data: < H{"            > 00 48 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C8227B4800, 320 bytes long.
 Data: < L{"      {"    > 10 4C 7B 22 C8 01 00 00 10 0B 7B 22 C8 01 00 00 
{271} normal block at 0x000001C8227B4BC0, 16 bytes long.
 Data: <0^{"            > 30 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C8227B5700, 16 bytes long.
 Data: < ^{"            > 08 5E 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C8227B0870, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001C8227B5340, 16 bytes long.
 Data: < ]{"            > E0 5D 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C8227B0690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001C8227B4D00, 16 bytes long.
 Data: <(]{"            > 28 5D 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C8227B58E0, 16 bytes long.
 Data: < ]{"            > 00 5D 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C8227B5660, 16 bytes long.
 Data: < \{"            > D8 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C8227B5430, 16 bytes long.
 Data: < \{"            > B0 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C8227B53E0, 16 bytes long.
 Data: < \{"            > 88 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C8227B5480, 16 bytes long.
 Data: <`\{"            > 60 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C8227B4B20, 16 bytes long.
 Data: <  z"            > 10 E8 7A 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C8227AE810, 40 bytes long.
 Data: < K{"     I{"    > 20 4B 7B 22 C8 01 00 00 80 49 7B 22 C8 01 00 00 
{257} normal block at 0x000001C8227B52F0, 16 bytes long.
 Data: <@\{"            > 40 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001C8227B4A80, 16 bytes long.
 Data: < \{"            > 18 5C 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C8227B0270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001C8227B4FD0, 16 bytes long.
 Data: < [{"            > F0 5B 7B 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001C8227B5BF0, 992 bytes long.
 Data: < O{"    p {"    > D0 4F 7B 22 C8 01 00 00 70 02 7B 22 C8 01 00 00 
{89} normal block at 0x000001C8227B0A50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001C8227A9EA0, 16 bytes long.
 Data: <  z"            > E0 E5 7A 22 C8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001C8227AE5E0, 40 bytes long.
 Data: <  z"    P {"    > A0 9E 7A 22 C8 01 00 00 50 0A 7B 22 C8 01 00 00 
{66} normal block at 0x000001C8227A95E0, 16 bytes long.
 Data: <   :            > 80 EA B1 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C8227A9A40, 16 bytes long.
 Data: <@  :            > 40 E9 B1 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C8227A9DB0, 16 bytes long.
 Data: < W :            > F8 57 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C8227A9590, 16 bytes long.
 Data: < W :            > D8 57 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C8227A99F0, 16 bytes long.
 Data: <P  :            > 50 04 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C8227A9400, 16 bytes long.
 Data: <0  :            > 30 04 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C8227A99A0, 16 bytes long.
 Data: <   :            > E0 02 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C8227A9E50, 16 bytes long.
 Data: <   :            > 10 04 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001C8227A9810, 16 bytes long.
 Data: <p  :            > 70 04 AE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001C8227A9B30, 16 bytes long.
 Data: <   :            > 18 C0 AC 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>