Task 38698737
| Name | test_380-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND5402_0 |
| Workunit | 31639229 |
| Created | 3 Nov 2026, 0:37:19 UTC |
| Sent | 3 Nov 2026, 0:37:23 UTC |
| Report deadline | 8 Nov 2026, 0:37:23 UTC |
| Received | 3 Nov 2026, 2:24:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648597 |
| Run time | 1 hours 4 min 18 sec |
| CPU time | 58 min 11 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 18,251.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 712.23 MB |
| Peak swap size | 6.90 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:42:07 (4744): wrapper (7.9.26016): starting
17:42:07 (4744): 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
17:42:08 (4744): Library/usr/bin/tar.exe exited; CPU time 0.031250
17:42:08 (4744): 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\16\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\16\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) : {3835383} normal block at 0x000001AF53D7D050, 8 bytes long.
Data: < S > 00 00 D1 53 AF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001AF55B5A9E0, 1080 bytes long.
Data: < 8 l > 10 38 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001AF53D76BC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:10:49 (17816): wrapper (7.9.26016): starting
18:10:49 (17816): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x000001C8EDEC31A0, 8 bytes long.
Data: < 6 > 00 00 36 EE C8 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001C8EDEC2A00, 1080 bytes long.
Data: < S H > B0 53 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
18:30:41 (19076): wrapper (7.9.26016): starting
18:30:41 (19076): 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\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1725} normal block at 0x00000201472242A0, 8 bytes long.
Data: < nG > 00 00 6E 47 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000020147222E80, 1080 bytes long.
Data: <@" H > 40 22 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
18:59:20 (19712): wrapper (7.9.26016): starting
18:59:20 (19712): 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\16\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
19:23:31 (19712): C:/Windows/system32/cmd.exe exited; CPU time 1378.765625
19:23:31 (19712): 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: 25976437 bytes.
Dumping objects ->
{1813} normal block at 0x000002412A8A2A80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x000002412A8A2AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x000002412A8A3110, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1780} normal block at 0x000002412A8A3030, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1769} normal block at 0x000002412A8A2CB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1738} normal block at 0x000002412A88F420, 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) : {1725} normal block at 0x000002412A8A55D0, 8 bytes long.
Data: < *A > 00 00 87 2A 41 02 00 00
{309} normal block at 0x000002412A8A4B30, 8 bytes long.
Data: < B *A > A0 42 8A 2A 41 02 00 00
{300} normal block at 0x000002412A898AF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000002412A8A52B0, 16 bytes long.
Data: < [ *A > E8 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002412A8A5580, 16 bytes long.
Data: < [ *A > C0 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002412A89DBD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000002412A8A4AE0, 16 bytes long.
Data: < [ *A > 98 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002412A8A5260, 16 bytes long.
Data: <p[ *A > 70 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002412A8A5120, 16 bytes long.
Data: <H[ *A > 48 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002412A8A4D60, 16 bytes long.
Data: < [ *A > 20 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002412A8A2EE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002412A8A50D0, 16 bytes long.
Data: < *A > A8 CB 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002412A89DB70, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002412A8A5710, 16 bytes long.
Data: < *A > 80 CB 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002412A8A5030, 16 bytes long.
Data: <X *A > 58 CB 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002412A8A4A40, 16 bytes long.
Data: <0 *A > 30 CB 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002412A8A49A0, 16 bytes long.
Data: < *A > 08 CB 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002412A8A5490, 16 bytes long.
Data: < *A > E0 CA 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002412A8A4C70, 16 bytes long.
Data: < *A > B8 CA 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002412A89D630, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002412A8A4DB0, 16 bytes long.
Data: < *A > 90 CA 88 2A 41 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002412A88CA90, 320 bytes long.
Data: < M *A 0 *A > B0 4D 8A 2A 41 02 00 00 30 D6 89 2A 41 02 00 00
{279} normal block at 0x000002412A8A4E50, 16 bytes long.
Data: < [ *A > 00 5B 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002412A8A5170, 16 bytes long.
Data: < Z *A > D8 5A 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002412A89D5D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002412A8A4CC0, 16 bytes long.
Data: < Z *A > B0 5A 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002412A89DA50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002412A8A4900, 16 bytes long.
Data: < Y *A > F8 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002412A8A4BD0, 16 bytes long.
Data: < Y *A > D0 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002412A8A5530, 16 bytes long.
Data: < Y *A > A8 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002412A8A56C0, 16 bytes long.
Data: < Y *A > 80 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002412A8A4B80, 16 bytes long.
Data: <XY *A > 58 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002412A8A4EA0, 16 bytes long.
Data: <0Y *A > 30 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002412A8A4E00, 16 bytes long.
Data: <p. *A > 70 2E 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002412A8A2E70, 40 bytes long.
Data: < N *A *A > 00 4E 8A 2A 41 02 00 00 20 F4 88 2A 41 02 00 00
{265} normal block at 0x000002412A8A5760, 16 bytes long.
Data: < Y *A > 10 59 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002412A8A4F40, 16 bytes long.
Data: < X *A > E8 58 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002412A89DB10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002412A8A4F90, 16 bytes long.
Data: < X *A > C0 58 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002412A8A58C0, 992 bytes long.
Data: < O *A *A > 90 4F 8A 2A 41 02 00 00 10 DB 89 2A 41 02 00 00
{97} normal block at 0x000002412A89DF90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002412A89F620, 16 bytes long.
Data: < . *A > 00 2E 8A 2A 41 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002412A8A2E00, 40 bytes long.
Data: < *A *A > 20 F6 89 2A 41 02 00 00 90 DF 89 2A 41 02 00 00
{74} normal block at 0x000002412A89F350, 16 bytes long.
Data: < 7 > 80 EA F3 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002412A89F080, 16 bytes long.
Data: <@ 7 > 40 E9 F3 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002412A89F800, 16 bytes long.
Data: < W 7 > F8 57 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002412A89EFE0, 16 bytes long.
Data: < W 7 > D8 57 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002412A89FDF0, 16 bytes long.
Data: <P 7 > 50 04 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002412A89F120, 16 bytes long.
Data: <0 7 > 30 04 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002412A89F3F0, 16 bytes long.
Data: < 7 > E0 02 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002412A89F030, 16 bytes long.
Data: < 7 > 10 04 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002412A89F580, 16 bytes long.
Data: <p 7 > 70 04 F0 37 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002412A89F3A0, 16 bytes long.
Data: < 7 > 18 C0 EE 37 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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