Task 38599547
| Name | BACE_A05_A12_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND7117_2 |
| Workunit | 31554424 |
| Created | 8 Apr 2026, 18:49:53 UTC |
| Sent | 8 Apr 2026, 18:49:58 UTC |
| Report deadline | 13 Apr 2026, 18:49:58 UTC |
| Received | 8 Apr 2026, 23:28:53 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 618813 |
| Run time | 3 hours 51 min 43 sec |
| CPU time | 3 hours 51 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 86,024.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 670.15 MB |
| Peak swap size | 13.08 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:54:56 (97136): wrapper (7.9.26016): starting
14:54:56 (97136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A12_0.pdb
QB_A05_A12_0.xml
QB_A05_A12.inpcrd
QB_A05_A12_input.yaml
QB_A05_A12.pdb
QB_A05_A12.prmtop
QB_A05_A12_sys.xml
run.bat
run.sh
14:54:57 (97136): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:54:57 (97136): 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) : {3835337} normal block at 0x000001A134A1CEA0, 8 bytes long.
Data: < 86 > 00 00 38 36 A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834034} normal block at 0x000001A134AFEB80, 1080 bytes long.
Data: <Tc > 54 63 01 00 CD CD CD CD 88 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {349} normal block at 0x000001A134A0DC50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:17:23 (76300): wrapper (7.9.26016): starting
15:17:23 (76300): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1645} normal block at 0x000001D2E28BBB80, 8 bytes long.
Data: < 8 > 00 00 38 E4 D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001D2E28B7A90, 1080 bytes long.
Data: < > D4 A2 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
15:27:39 (51992): wrapper (7.9.26016): starting
15:27:39 (51992): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1645} normal block at 0x000001BA74B4AEF0, 8 bytes long.
Data: < t > 00 00 B1 74 BA 01 00 00
..\lib\diagnostics_win.cpp(417) : {342} normal block at 0x000001BA74B4A420, 1080 bytes long.
Data: < n > 10 6E 01 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
16:36:33 (90328): wrapper (7.9.26016): starting
16:36:33 (90328): 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\0\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: Exiting with failure status due to previous errors
19:28:28 (90328): C:/Windows/system32/cmd.exe exited; CPU time 10481.906250
19:28:28 (90328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 15804 bytes.
Total allocations: 340044772 bytes.
Dumping objects ->
{1734} normal block at 0x000001A970FCD250, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1723} normal block at 0x000001A970FC39F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1712} normal block at 0x000001A970FC3C90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1701} normal block at 0x000001A970FC3B40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1690} normal block at 0x000001A970FC3A60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1659} normal block at 0x000001A970FB21F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1648} normal block at 0x000001A970FAEA40, 140 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) : {1645} normal block at 0x000001A970FCAC30, 8 bytes long.
Data: < r > 00 00 A2 72 A9 01 00 00
{991} normal block at 0x000001A970FC7D90, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{343} normal block at 0x000001A970FCABE0, 8 bytes long.
Data: < p > 80 B4 FC 70 A9 01 00 00
{334} normal block at 0x000001A970FADA20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{333} normal block at 0x000001A970FCA0F0, 16 bytes long.
Data: < p > 88 B3 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{332} normal block at 0x000001A970FCA5A0, 16 bytes long.
Data: <` p > 60 B3 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{331} normal block at 0x000001A970FC4A20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{330} normal block at 0x000001A970FCAFF0, 16 bytes long.
Data: <8 p > 38 B3 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{329} normal block at 0x000001A970FCA0A0, 16 bytes long.
Data: < p > 10 B3 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{328} normal block at 0x000001A970FCAFA0, 16 bytes long.
Data: < p > E8 B2 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{327} normal block at 0x000001A970FCAF00, 16 bytes long.
Data: < p > C0 B2 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{326} normal block at 0x000001A970FC3910, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{325} normal block at 0x000001A970FCAE60, 16 bytes long.
Data: < p > 88 1C FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{324} normal block at 0x000001A970FC4E40, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{323} normal block at 0x000001A970FCAEB0, 16 bytes long.
Data: <` p > 60 1C FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{321} normal block at 0x000001A970FCAB90, 16 bytes long.
Data: <8 p > 38 1C FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{320} normal block at 0x000001A970FCA870, 16 bytes long.
Data: < p > 10 1C FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{319} normal block at 0x000001A970FCAE10, 16 bytes long.
Data: < p > E8 1B FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{318} normal block at 0x000001A970FCADC0, 16 bytes long.
Data: < p > C0 1B FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{317} normal block at 0x000001A970FCAA00, 16 bytes long.
Data: < p > 98 1B FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{316} normal block at 0x000001A970FC4900, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{315} normal block at 0x000001A970FCA500, 16 bytes long.
Data: <p p > 70 1B FB 70 A9 01 00 00 00 00 00 00 00 00 00 00
{314} normal block at 0x000001A970FB1B70, 320 bytes long.
Data: < p I p > 00 A5 FC 70 A9 01 00 00 00 49 FC 70 A9 01 00 00
{313} normal block at 0x000001A970FCAB40, 16 bytes long.
Data: < p > A0 B2 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{312} normal block at 0x000001A970FCA2D0, 16 bytes long.
Data: <x p > 78 B2 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001A970FC4D80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{310} normal block at 0x000001A970FCA7D0, 16 bytes long.
Data: <P p > 50 B2 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001A970FC4A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{308} normal block at 0x000001A970FCAD70, 16 bytes long.
Data: < p > 98 B1 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001A970FCA690, 16 bytes long.
Data: <p p > 70 B1 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001A970FCAD20, 16 bytes long.
Data: <H p > 48 B1 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001A970FCAAF0, 16 bytes long.
Data: < p > 20 B1 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001A970FCACD0, 16 bytes long.
Data: < p > F8 B0 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A970FCAAA0, 16 bytes long.
Data: < p > D0 B0 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A970FCAA50, 16 bytes long.
Data: < 9 p > 80 39 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A970FC3980, 40 bytes long.
Data: <P p ! p > 50 AA FC 70 A9 01 00 00 F0 21 FB 70 A9 01 00 00
{299} normal block at 0x000001A970FCA9B0, 16 bytes long.
Data: < p > B0 B0 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A970FCA370, 16 bytes long.
Data: < p > 88 B0 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A970FC4D20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{296} normal block at 0x000001A970FCA550, 16 bytes long.
Data: <` p > 60 B0 FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A970FCB060, 992 bytes long.
Data: <P p M p > 50 A5 FC 70 A9 01 00 00 20 4D FC 70 A9 01 00 00
{131} normal block at 0x000001A970FC4780, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{130} normal block at 0x000001A970FBC590, 16 bytes long.
Data: < ? p > A0 3F FC 70 A9 01 00 00 00 00 00 00 00 00 00 00
{129} normal block at 0x000001A970FC3FA0, 40 bytes long.
Data: < p G p > 90 C5 FB 70 A9 01 00 00 80 47 FC 70 A9 01 00 00
{108} normal block at 0x000001A970FBC810, 16 bytes long.
Data: < > 80 EA FE F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{107} normal block at 0x000001A970FBCAE0, 16 bytes long.
Data: <@ > 40 E9 FE F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001A970FBC450, 16 bytes long.
Data: < W > F8 57 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x000001A970FBCB30, 16 bytes long.
Data: < W > D8 57 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x000001A970FBCD60, 16 bytes long.
Data: <P > 50 04 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001A970FBC3B0, 16 bytes long.
Data: <0 > 30 04 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001A970FBC310, 16 bytes long.
Data: < > E0 02 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{101} normal block at 0x000001A970FBD170, 16 bytes long.
Data: < > 10 04 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x000001A970FBC270, 16 bytes long.
Data: <p > 70 04 FB F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{99} normal block at 0x000001A970FBCA90, 16 bytes long.
Data: < > 18 C0 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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