Task 38699454

Name	test_998-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND7916_0
Workunit	31639856
Created	4 Nov 2026, 8:57:02 UTC
Sent	4 Nov 2026, 8:57:04 UTC
Report deadline	9 Nov 2026, 8:57:04 UTC
Received	5 Nov 2026, 10:23:34 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	650291
Run time	18 min 13 sec
CPU time	16 min 40 sec
Validate state	Valid
Credit	60,000.00
Device peak FLOPS	42,166.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	715.59 MB
Peak swap size	12.98 GB
Peak disk usage	3.03 GB
Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:02:06 (2424): wrapper (7.9.26016): starting
11:02:06 (2424): 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
11:02:07 (2424): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:02:07 (2424): 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) : {3835126} normal block at 0x000001D702740D50, 8 bytes long.
 Data: <  l     > 00 00 6C 02 D7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001D7045776B0, 1080 bytes long.
 Data: <                > AC 1E 00 00 CD CD CD CD DC 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D70273C750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:08:15 (20912): wrapper (7.9.26016): starting
11:08:15 (20912): 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\0\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
11:23:23 (20912): C:/Windows/system32/cmd.exe exited; CPU time 872.656250
11:23:23 (20912): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 13814742 bytes.
Dumping objects ->
{1562} normal block at 0x0000012957A94800, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x0000012957A949C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1540} normal block at 0x0000012957A94640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1529} normal block at 0x0000012957A948E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1518} normal block at 0x0000012957A94330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1487} normal block at 0x0000012957A88810, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1476} normal block at 0x0000012957A7D390, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1473} normal block at 0x0000012957A959E0, 8 bytes long.
 Data: <   W)   > 00 00 E8 57 29 01 00 00 
{879} normal block at 0x0000012957A7B4B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x0000012957A958A0, 8 bytes long.
 Data: < ^ W)   > B0 5E A9 57 29 01 00 00 
{295} normal block at 0x0000012957A859A0, 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 0x0000012957A94EF0, 16 bytes long.
 Data: < M W)           > A8 4D A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012957A952B0, 16 bytes long.
 Data: < M W)           > 80 4D A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012957A8F090, 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 0x0000012957A95B20, 16 bytes long.
 Data: <XM W)           > 58 4D A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012957A95800, 16 bytes long.
 Data: <0M W)           > 30 4D A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012957A95A80, 16 bytes long.
 Data: < M W)           > 08 4D A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012957A950D0, 16 bytes long.
 Data: < L W)           > E0 4C A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012957A943A0, 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 0x0000012957A95210, 16 bytes long.
 Data: <(  W)           > 28 DE A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012957A8F9F0, 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 0x0000012957A95030, 16 bytes long.
 Data: <   W)           > 00 DE A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012957A95C10, 16 bytes long.
 Data: <   W)           > D8 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012957A95850, 16 bytes long.
 Data: <   W)           > B0 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012957A95260, 16 bytes long.
 Data: <   W)           > 88 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012957A95490, 16 bytes long.
 Data: <`  W)           > 60 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012957A954E0, 16 bytes long.
 Data: <8  W)           > 38 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012957A8F030, 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 0x0000012957A95BC0, 16 bytes long.
 Data: <   W)           > 10 DD A8 57 29 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012957A8DD10, 320 bytes long.
 Data: < [ W)   0  W)   > C0 5B A9 57 29 01 00 00 30 F0 A8 57 29 01 00 00 
{274} normal block at 0x0000012957A953A0, 16 bytes long.
 Data: < L W)           > C0 4C A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012957A95620, 16 bytes long.
 Data: < L W)           > 98 4C A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012957A8F150, 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 0x0000012957A958F0, 16 bytes long.
 Data: <pL W)           > 70 4C A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012957A8F870, 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 0x0000012957A95AD0, 16 bytes long.
 Data: < K W)           > B8 4B A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012957A95B70, 16 bytes long.
 Data: < K W)           > 90 4B A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012957A95D00, 16 bytes long.
 Data: <hK W)           > 68 4B A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012957A95440, 16 bytes long.
 Data: <@K W)           > 40 4B A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012957A95C60, 16 bytes long.
 Data: < K W)           > 18 4B A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012957A8EA90, 16 bytes long.
 Data: < J W)           > F0 4A A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012957A8E9A0, 16 bytes long.
 Data: < F W)           > B0 46 A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012957A946B0, 40 bytes long.
 Data: <   W)      W)   > A0 E9 A8 57 29 01 00 00 10 88 A8 57 29 01 00 00 
{260} normal block at 0x0000012957A8E590, 16 bytes long.
 Data: < J W)           > D0 4A A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012957A8E3B0, 16 bytes long.
 Data: < J W)           > A8 4A A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012957A8F810, 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 0x0000012957A8E180, 16 bytes long.
 Data: < J W)           > 80 4A A9 57 29 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012957A94A80, 992 bytes long.
 Data: <   W)      W)   > 80 E1 A8 57 29 01 00 00 10 F8 A8 57 29 01 00 00 
{92} normal block at 0x0000012957A8FC90, 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 0x0000012957A8DFA0, 16 bytes long.
 Data: <   W)           > C0 E4 A7 57 29 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012957A7E4C0, 40 bytes long.
 Data: <   W)      W)   > A0 DF A8 57 29 01 00 00 90 FC A8 57 29 01 00 00 
{69} normal block at 0x0000012957A8E7C0, 16 bytes long.
 Data: <  @             > 80 EA 40 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012957A8E0E0, 16 bytes long.
 Data: <@ @             > 40 E9 40 E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012957A8E9F0, 16 bytes long.
 Data: < W=             > F8 57 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012957A8ED10, 16 bytes long.
 Data: < W=             > D8 57 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012957A8E310, 16 bytes long.
 Data: <P =             > 50 04 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012957A8E540, 16 bytes long.
 Data: <0 =             > 30 04 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012957A8E860, 16 bytes long.
 Data: <  =             > E0 02 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012957A8E040, 16 bytes long.
 Data: <  =             > 10 04 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012957A8EB80, 16 bytes long.
 Data: <p =             > 70 04 3D E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012957A8EBD0, 16 bytes long.
 Data: <  ;             > 18 C0 3B E4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>