Task 38660601
| Name | test_1128-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND0208_1 |
| Workunit | 31602512 |
| Created | 24 Oct 2026, 14:26:55 UTC |
| Sent | 24 Oct 2026, 17:24:44 UTC |
| Report deadline | 29 Oct 2026, 17:24:44 UTC |
| Received | 24 Oct 2026, 21:16:12 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 592498 |
| Run time | 30 min 25 sec |
| CPU time | 21 min 57 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 10,072.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 715.91 MB |
| Peak swap size | 8.28 GB |
| Peak disk usage | 2.97 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:37:11 (36076): wrapper (7.9.26016): starting
11:37:11 (36076): 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
11:37:12 (36076): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:37:12 (36076): 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\11\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\11\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) : {3835105} normal block at 0x0000020548B7C3A0, 8 bytes long.
Data: < I > 00 00 03 49 05 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000020548C4EB70, 1080 bytes long.
Data: < > F4 96 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000020548B6CE00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:25:31 (3724): wrapper (7.9.26016): starting
12:25:31 (3724): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000002DD8BDBC210, 8 bytes long.
Data: < > 00 00 1B 8F DD 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002DD8BDBF0B0, 1080 bytes long.
Data: <T' x > 54 27 00 00 CD CD CD CD 78 00 00 00 00 00 00 00
Object dump complete.
12:33:26 (41820): wrapper (7.9.26016): starting
12:33:26 (41820): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000001DDDDE1C4F0, 8 bytes long.
Data: < 2 > 00 00 32 DE DD 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001DDDDE1F0C0, 1080 bytes long.
Data: <l > 6C 9B 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
12:38:45 (29692): wrapper (7.9.26016): starting
12:38:45 (29692): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000002A37066C400, 8 bytes long.
Data: < 5r > 00 00 35 72 A3 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002A37066F0C0, 1080 bytes long.
Data: < e > D8 65 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
Object dump complete.
12:58:16 (25920): wrapper (7.9.26016): starting
12:58:16 (25920): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x00000198FBFCC350, 8 bytes long.
Data: < G > 00 00 47 FC 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000198FBFCF0B0, 1080 bytes long.
Data: < > D0 8C 00 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
13:14:07 (11420): wrapper (7.9.26016): starting
13:14:07 (11420): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x00000163CA45BF30, 8 bytes long.
Data: < c > 00 00 FD CB 63 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000163CA45F450, 1080 bytes long.
Data: <T > 54 13 00 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
13:19:54 (39028): wrapper (7.9.26016): starting
13:19:54 (39028): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x000002D8C780E0B0, 8 bytes long.
Data: < * > 00 00 2A C9 D8 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002D8C78118E0, 1080 bytes long.
Data: <l > 6C A5 00 00 CD CD CD CD 88 01 00 00 00 00 00 00
Object dump complete.
13:33:57 (37720): wrapper (7.9.26016): starting
13:33:57 (37720): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1457} normal block at 0x0000017329E4BFA0, 8 bytes long.
Data: < 7*s > 00 00 37 2A 73 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000017329E69DE0, 1080 bytes long.
Data: < > FC B4 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
13:43:45 (47680): wrapper (7.9.26016): starting
13:43:45 (47680): 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\11\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
13:45:45 (47680): C:/Windows/system32/cmd.exe exited; CPU time 79.531250
13:45:45 (47680): 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: 2662307 bytes.
Dumping objects ->
{1545} normal block at 0x000001BF42C9F4D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1534} normal block at 0x000001BF42C9F2A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x000001BF42C9F460, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1512} normal block at 0x000001BF42C9F150, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1501} normal block at 0x000001BF42C9EDD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1470} normal block at 0x000001BF42C9E9A0, 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) : {1457} normal block at 0x000001BF42C9B500, 8 bytes long.
Data: < $C > 00 00 24 43 BF 01 00 00
{299} normal block at 0x000001BF42C9B640, 8 bytes long.
Data: <` B > 60 00 CA 42 BF 01 00 00
{290} normal block at 0x000001BF42C7EE90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x000001BF42C9B320, 16 bytes long.
Data: <h B > 68 FF C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001BF42C9B2D0, 16 bytes long.
Data: <@ B > 40 FF C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BF42C98DD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000001BF42C9B190, 16 bytes long.
Data: < B > 18 FF C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BF42C9B140, 16 bytes long.
Data: < B > F0 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BF42C9B050, 16 bytes long.
Data: < B > C8 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BF42C9AF10, 16 bytes long.
Data: < B > A0 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BF42C9F380, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000001BF42C9ADD0, 16 bytes long.
Data: < B > A8 F6 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BF42C98C50, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000001BF42C9BC80, 16 bytes long.
Data: < B > 80 F6 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BF42C9BB90, 16 bytes long.
Data: <X B > 58 F6 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001BF42C9B960, 16 bytes long.
Data: <0 B > 30 F6 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BF42C9B8C0, 16 bytes long.
Data: < B > 08 F6 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BF42C9BD20, 16 bytes long.
Data: < B > E0 F5 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BF42C9B000, 16 bytes long.
Data: < B > B8 F5 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BF42C98B90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000001BF42C9B780, 16 bytes long.
Data: < B > 90 F5 C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BF42C9F590, 320 bytes long.
Data: < B B > 80 B7 C9 42 BF 01 00 00 90 8B C9 42 BF 01 00 00
{269} normal block at 0x000001BF42C9BB40, 16 bytes long.
Data: < B > 80 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BF42C9B730, 16 bytes long.
Data: <X B > 58 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BF42C98AD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000001BF42C9BAF0, 16 bytes long.
Data: <0 B > 30 FE C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BF42C98A70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000001BF42C9BA00, 16 bytes long.
Data: <x B > 78 FD C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BF42C9BAA0, 16 bytes long.
Data: <P B > 50 FD C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001BF42C9B870, 16 bytes long.
Data: <( B > 28 FD C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BF42C9B6E0, 16 bytes long.
Data: < B > 00 FD C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BF42C9BA50, 16 bytes long.
Data: < B > D8 FC C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BF42C9B690, 16 bytes long.
Data: < B > B0 FC C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BF42C9B9B0, 16 bytes long.
Data: < B > 90 EF C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001BF42C9EF90, 40 bytes long.
Data: < B B > B0 B9 C9 42 BF 01 00 00 A0 E9 C9 42 BF 01 00 00
{255} normal block at 0x000001BF42C9B910, 16 bytes long.
Data: < B > 90 FC C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BF42C9B550, 16 bytes long.
Data: <h B > 68 FC C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001BF42C98950, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000001BF42C9B4B0, 16 bytes long.
Data: <@ B > 40 FC C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001BF42C9FC40, 992 bytes long.
Data: < B P B > B0 B4 C9 42 BF 01 00 00 50 89 C9 42 BF 01 00 00
{87} normal block at 0x000001BF42C99730, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000001BF42C9B820, 16 bytes long.
Data: < B > 10 ED C9 42 BF 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000001BF42C9ED10, 40 bytes long.
Data: < B 0 B > 20 B8 C9 42 BF 01 00 00 30 97 C9 42 BF 01 00 00
{64} normal block at 0x000001BF42C9BCD0, 16 bytes long.
Data: < > 80 EA 05 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001BF42C9B0A0, 16 bytes long.
Data: <@ > 40 E9 05 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001BF42C9B0F0, 16 bytes long.
Data: < W > F8 57 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BF42C900E0, 16 bytes long.
Data: < W > D8 57 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BF42C90090, 16 bytes long.
Data: <P > 50 04 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BF42C90EA0, 16 bytes long.
Data: <0 > 30 04 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BF42C90040, 16 bytes long.
Data: < > E0 02 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BF42C90AE0, 16 bytes long.
Data: < > 10 04 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BF42C90A90, 16 bytes long.
Data: <p > 70 04 02 18 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001BF42C909F0, 16 bytes long.
Data: < > 18 C0 00 18 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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