Task 38688743

Name test_201-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND3663_0
Workunit 31630067
Created 28 Oct 2026, 15:55:37 UTC
Sent 28 Oct 2026, 15:55:42 UTC
Report deadline 2 Nov 2026, 15:55:42 UTC
Received 1 Nov 2026, 18:22:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630557
Run time 48 min 20 sec
CPU time 47 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,733.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.91 MB
Peak swap size 12.76 GB
Peak disk usage 3.76 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:18:42 (20580): wrapper (7.9.26016): starting
17:18:42 (20580): 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
17:18:43 (20580): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:18:43 (20580): 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\17\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\17\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) : {3835439} normal block at 0x000001FA5352EC30, 8 bytes long.
 Data: <   S    > 00 00 BD 53 FA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001FA55354B10, 1080 bytes long.
 Data: <<<      T       > 3C 3C 00 00 CD CD CD CD 54 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FA53530570, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:11:51 (664): wrapper (7.9.26016): starting
18:11:51 (664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x000001ACF83154A0, 8 bytes long.
 Data: <  *     > 00 00 2A F8 AC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001ACF8315E30, 1080 bytes long.
 Data: <XK      H       > 58 4B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
08:40:11 (6576): wrapper (7.9.26016): starting
08:40:11 (6576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x000002510E9D51F0, 8 bytes long.
 Data: <    Q   > 00 00 97 0E 51 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002510E9D64E0, 1080 bytes long.
 Data: < "      H       > 9C 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:52:58 (16060): wrapper (7.9.26016): starting
14:52:58 (16060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1786} normal block at 0x0000021825E26830, 8 bytes long.
 Data: <   %    > 00 00 DE 25 18 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021825E27710, 1080 bytes long.
 Data: <0"      H       > 30 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
19:20:15 (2416): wrapper (7.9.26016): starting
19:20:15 (2416): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\17\tmp" existiert bereits.
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
19:22:22 (2416): C:/Windows/system32/cmd.exe exited; CPU time 106.406250
19:22:22 (2416): 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: 1928093 bytes.
Dumping objects ->
{1874} normal block at 0x00000155FC334580, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1863} normal block at 0x00000155FC334040, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1852} normal block at 0x00000155FC334200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1841} normal block at 0x00000155FC334510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1830} normal block at 0x00000155FC334190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1799} normal block at 0x00000155FC31B470, 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) : {1786} normal block at 0x00000155FC334C30, 8 bytes long.
 Data: <    U   > 00 00 87 FC 55 01 00 00 
{304} normal block at 0x00000155FC335090, 8 bytes long.
 Data: <0^3 U   > 30 5E 33 FC 55 01 00 00 
{295} normal block at 0x00000155FC325260, 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 0x00000155FC334F00, 16 bytes long.
 Data: <8]3 U           > 38 5D 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000155FC334FF0, 16 bytes long.
 Data: < ]3 U           > 10 5D 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000155FC32EF70, 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 0x00000155FC335900, 16 bytes long.
 Data: < \3 U           > E8 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000155FC3354A0, 16 bytes long.
 Data: < \3 U           > C0 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000155FC335270, 16 bytes long.
 Data: < \3 U           > 98 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000155FC334EB0, 16 bytes long.
 Data: <p\3 U           > 70 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000155FC333F60, 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 0x00000155FC335720, 16 bytes long.
 Data: <  1 U           > 08 B4 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000155FC32F810, 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 0x00000155FC335590, 16 bytes long.
 Data: <  1 U           > E0 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000155FC334D20, 16 bytes long.
 Data: <  1 U           > B8 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000155FC335630, 16 bytes long.
 Data: <  1 U           > 90 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000155FC334C80, 16 bytes long.
 Data: <h 1 U           > 68 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000155FC3351D0, 16 bytes long.
 Data: <@ 1 U           > 40 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000155FC3352C0, 16 bytes long.
 Data: <  1 U           > 18 B3 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000155FC32ED30, 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 0x00000155FC334E60, 16 bytes long.
 Data: <  1 U           > F0 B2 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000155FC31B2F0, 320 bytes long.
 Data: <`N3 U   0 2 U   > 60 4E 33 FC 55 01 00 00 30 ED 32 FC 55 01 00 00 
{274} normal block at 0x00000155FC335540, 16 bytes long.
 Data: <P\3 U           > 50 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000155FC334CD0, 16 bytes long.
 Data: <(\3 U           > 28 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000155FC32EE50, 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 0x00000155FC334DC0, 16 bytes long.
 Data: < \3 U           > 00 5C 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000155FC32F9F0, 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 0x00000155FC335040, 16 bytes long.
 Data: <H[3 U           > 48 5B 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000155FC334F50, 16 bytes long.
 Data: < [3 U           > 20 5B 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000155FC334BE0, 16 bytes long.
 Data: < Z3 U           > F8 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000155FC335950, 16 bytes long.
 Data: < Z3 U           > D0 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000155FC334B90, 16 bytes long.
 Data: < Z3 U           > A8 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000155FC334D70, 16 bytes long.
 Data: < Z3 U           > 80 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000155FC3355E0, 16 bytes long.
 Data: <PC3 U           > 50 43 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000155FC334350, 40 bytes long.
 Data: < U3 U   p 1 U   > E0 55 33 FC 55 01 00 00 70 B4 31 FC 55 01 00 00 
{260} normal block at 0x00000155FC335860, 16 bytes long.
 Data: <`Z3 U           > 60 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000155FC334B40, 16 bytes long.
 Data: <8Z3 U           > 38 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000155FC32F570, 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 0x00000155FC335360, 16 bytes long.
 Data: < Z3 U           > 10 5A 33 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000155FC335A10, 992 bytes long.
 Data: <`S3 U   p 2 U   > 60 53 33 FC 55 01 00 00 70 F5 32 FC 55 01 00 00 
{92} normal block at 0x00000155FC32F1B0, 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 0x00000155FC32E6E0, 16 bytes long.
 Data: <  1 U           > D0 C5 31 FC 55 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000155FC31C5D0, 40 bytes long.
 Data: <  2 U     2 U   > E0 E6 32 FC 55 01 00 00 B0 F1 32 FC 55 01 00 00 
{69} normal block at 0x00000155FC32DD30, 16 bytes long.
 Data: <                > 80 EA 9A FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000155FC32E730, 16 bytes long.
 Data: <@               > 40 E9 9A FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000155FC32E410, 16 bytes long.
 Data: < W              > F8 57 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000155FC32E7D0, 16 bytes long.
 Data: < W              > D8 57 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000155FC32E960, 16 bytes long.
 Data: <P               > 50 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000155FC32DFB0, 16 bytes long.
 Data: <0               > 30 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000155FC32E140, 16 bytes long.
 Data: <                > E0 02 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000155FC32E780, 16 bytes long.
 Data: <                > 10 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000155FC32E050, 16 bytes long.
 Data: <p               > 70 04 97 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000155FC32E1E0, 16 bytes long.
 Data: <                > 18 C0 95 FA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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