Task 38657935
| Name | test_784-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND7987_0 |
| Workunit | 31601549 |
| Created | 24 Oct 2026, 12:09:39 UTC |
| Sent | 24 Oct 2026, 12:15:25 UTC |
| Report deadline | 29 Oct 2026, 12:15:25 UTC |
| Received | 26 Oct 2026, 12:00:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 653984 |
| Run time | 1 hours 17 min 3 sec |
| CPU time | 1 hours 11 min 51 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 3,792.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 844.00 MB |
| Peak swap size | 5.23 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:09:08 (13464): wrapper (7.9.26016): starting
13:09:08 (13464): 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
13:09:11 (13464): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:09:11 (13464): 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 'D:\ProgramData\BOINC\slots\1\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 'D:\ProgramData\BOINC\slots\1\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) : {3835371} normal block at 0x000002AF3ED4F4D0, 8 bytes long.
Data: < 7? > 00 00 37 3F AF 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002AF40B530E0, 1080 bytes long.
Data: < 4 > B4 18 00 00 CD CD CD CD 34 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AF3ED504E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:29:10 (15068): wrapper (7.9.26016): starting
13:29:10 (15068): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000018E068F5960, 8 bytes long.
Data: < > 00 00 D1 06 8E 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000018E068F6790, 1080 bytes long.
Data: < H > B4 1A 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
13:57:27 (3892): wrapper (7.9.26016): starting
13:57:27 (3892): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x000002282C456210, 8 bytes long.
Data: < ,( > 00 00 81 2C 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002282C4571D0, 1080 bytes long.
Data: < . H > F0 2E 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
14:25:47 (6492): wrapper (7.9.26016): starting
14:25:47 (6492): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x000002438BCD5E50, 8 bytes long.
Data: < C > 00 00 17 8C 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002438BCD6730, 1080 bytes long.
Data: <X" P > 58 22 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
14:53:54 (9596): wrapper (7.9.26016): starting
14:53:54 (9596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000019782515DB0, 8 bytes long.
Data: < > 00 00 9A 82 97 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000197825167D0, 1080 bytes long.
Data: < ( H > 90 28 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:22:12 (15692): wrapper (7.9.26016): starting
15:22:12 (15692): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x0000024CB0E96350, 8 bytes long.
Data: < / L > 00 00 2F B1 4C 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000024CB0E96780, 1080 bytes long.
Data: < % H > 84 25 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:50:29 (6760): wrapper (7.9.26016): starting
15:50:29 (6760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x000002236A1462B0, 8 bytes long.
Data: < j# > 00 00 11 6A 23 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002236A1467D0, 1080 bytes long.
Data: <$3 P > 24 33 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
16:18:48 (12908): wrapper (7.9.26016): starting
16:18:48 (12908): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1718} normal block at 0x000001873DC565D0, 8 bytes long.
Data: < = > 00 00 BE 3D 87 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001873DC567D0, 1080 bytes long.
Data: < L > 84 19 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
16:48:03 (17236): wrapper (7.9.26016): starting
16:48:03 (17236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\1\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
16:57:39 (17236): C:/Windows/system32/cmd.exe exited; CPU time 531.593750
16:57:39 (17236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 7615590 bytes.
Dumping objects ->
{1807} normal block at 0x000002186EF145F0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1796} normal block at 0x000002186EF14CF0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1785} normal block at 0x000002186EF14660, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1774} normal block at 0x000002186EF14BA0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1763} normal block at 0x000002186EF147B0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1732} normal block at 0x000002186EEFEF50, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1721} normal block at 0x000002186EEFB5F0, 141 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) : {1718} normal block at 0x000002186EF16310, 8 bytes long.
Data: < #o > 00 00 23 6F 18 02 00 00
{1000} normal block at 0x000002186EEFE430, 141 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 0x000002186EF165E0, 8 bytes long.
Data: < g n > 90 67 F1 6E 18 02 00 00
{295} normal block at 0x000002186EF068F0, 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 0x000002186EF162C0, 16 bytes long.
Data: < V n > 88 56 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002186EF161D0, 16 bytes long.
Data: <`V n > 60 56 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002186EF0ECB0, 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 0x000002186EF16590, 16 bytes long.
Data: <8V n > 38 56 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002186EF16540, 16 bytes long.
Data: < V n > 10 56 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002186EF16180, 16 bytes long.
Data: < U n > E8 55 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002186EF159B0, 16 bytes long.
Data: < U n > C0 55 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002186EF14740, 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 0x000002186EF16090, 16 bytes long.
Data: < n > A8 8F F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002186EF0F3D0, 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 0x000002186EF15960, 16 bytes long.
Data: < n > 80 8F F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002186EF15910, 16 bytes long.
Data: <X n > 58 8F F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002186EF16270, 16 bytes long.
Data: <0 n > 30 8F F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002186EF16130, 16 bytes long.
Data: < n > 08 8F F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002186EF15FF0, 16 bytes long.
Data: < n > E0 8E F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002186EF15B90, 16 bytes long.
Data: < n > B8 8E F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002186EF0F370, 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 0x000002186EF16220, 16 bytes long.
Data: < n > 90 8E F0 6E 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002186EF08E90, 320 bytes long.
Data: < b n p n > 20 62 F1 6E 18 02 00 00 70 F3 F0 6E 18 02 00 00
{274} normal block at 0x000002186EF15870, 16 bytes long.
Data: < U n > A0 55 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002186EF15FA0, 16 bytes long.
Data: <xU n > 78 55 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002186EF0EF50, 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 0x000002186EF15F50, 16 bytes long.
Data: <PU n > 50 55 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002186EF0F310, 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 0x000002186EF160E0, 16 bytes long.
Data: < T n > 98 54 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002186EF16040, 16 bytes long.
Data: <pT n > 70 54 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002186EF15EB0, 16 bytes long.
Data: <HT n > 48 54 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002186EF158C0, 16 bytes long.
Data: < T n > 20 54 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002186EF15F00, 16 bytes long.
Data: < S n > F8 53 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002186EF10390, 16 bytes long.
Data: < S n > D0 53 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002186EF10340, 16 bytes long.
Data: <pI n > 70 49 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002186EF14970, 40 bytes long.
Data: <@ n P n > 40 03 F1 6E 18 02 00 00 50 EF EF 6E 18 02 00 00
{260} normal block at 0x000002186EF0FFD0, 16 bytes long.
Data: < S n > B0 53 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002186EF0FEE0, 16 bytes long.
Data: < S n > 88 53 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002186EF0F190, 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 0x000002186EF0FE40, 16 bytes long.
Data: <`S n > 60 53 F1 6E 18 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002186EF15360, 992 bytes long.
Data: <@ n n > 40 FE F0 6E 18 02 00 00 90 F1 F0 6E 18 02 00 00
{92} normal block at 0x000002186EF0ED70, 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 0x000002186EF0F8A0, 16 bytes long.
Data: < n > E0 EE EF 6E 18 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002186EEFEEE0, 40 bytes long.
Data: < n p n > A0 F8 F0 6E 18 02 00 00 70 ED F0 6E 18 02 00 00
{69} normal block at 0x000002186EF0F9E0, 16 bytes long.
Data: < !y > 80 EA 21 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002186EF0F990, 16 bytes long.
Data: <@ !y > 40 E9 21 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002186EF10570, 16 bytes long.
Data: < W y > F8 57 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002186EF10110, 16 bytes long.
Data: < W y > D8 57 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002186EF0FDA0, 16 bytes long.
Data: <P y > 50 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002186EF10160, 16 bytes long.
Data: <0 y > 30 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002186EF10070, 16 bytes long.
Data: < y > E0 02 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002186EF100C0, 16 bytes long.
Data: < y > 10 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002186EF0FD50, 16 bytes long.
Data: <p y > 70 04 1E 79 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002186EF102F0, 16 bytes long.
Data: < y > 18 C0 1C 79 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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