Task 38600996
| Name | BACE_A27_A05_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND4186_1 |
| Workunit | 31555627 |
| Created | 9 Apr 2026, 9:16:25 UTC |
| Sent | 9 Apr 2026, 9:16:35 UTC |
| Report deadline | 14 Apr 2026, 9:16:35 UTC |
| Received | 10 Apr 2026, 9:46:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643002 |
| Run time | 4 hours 46 min 38 sec |
| CPU time | 4 hours 27 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,179.66 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 605.52 MB |
| Peak swap size | 12.79 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:51:47 (13240): wrapper (7.9.26016): starting
15:51:47 (13240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A05_0.pdb
QB_A27_A05_0.xml
QB_A27_A05.inpcrd
QB_A27_A05_input.yaml
QB_A27_A05.pdb
QB_A27_A05.prmtop
QB_A27_A05_sys.xml
run.bat
run.sh
15:51:48 (13240): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:51:48 (13240): 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) : {3835347} normal block at 0x000002542FB7D150, 8 bytes long.
Data: < /T > 00 00 B2 2F 54 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002542FB6D700, 1080 bytes long.
Data: <\> 0 > 5C 3E 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002542FB714F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:00:00 (25488): wrapper (7.9.26016): starting
07:00:00 (25488): 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
11:45:58 (25488): C:/Windows/system32/cmd.exe exited; CPU time 16058.093750
11:45:58 (25488): 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: 344774506 bytes.
Dumping objects ->
{1778} normal block at 0x00000206662106C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1767} normal block at 0x0000020666210650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1756} normal block at 0x00000206662101F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1745} normal block at 0x0000020666210340, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1734} normal block at 0x00000206662102D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1703} normal block at 0x00000206661FF2A0, 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) : {1690} normal block at 0x0000020666215E30, 8 bytes long.
Data: < `f > 00 00 60 66 06 02 00 00
{308} normal block at 0x0000020666215CA0, 8 bytes long.
Data: < h!f > B0 68 21 66 06 02 00 00
{299} normal block at 0x0000020666202060, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000020666215C50, 16 bytes long.
Data: < g!f > B8 67 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000020666215F20, 16 bytes long.
Data: < g!f > 90 67 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020666210DC0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000020666215C00, 16 bytes long.
Data: <hg!f > 68 67 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020666216290, 16 bytes long.
Data: <@g!f > 40 67 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020666215750, 16 bytes long.
Data: < g!f > 18 67 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020666216240, 16 bytes long.
Data: < f!f > F0 66 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020666210110, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000020666215660, 16 bytes long.
Data: <8 f > 38 07 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000206662112A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000020666215FC0, 16 bytes long.
Data: < f > 10 07 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020666215ED0, 16 bytes long.
Data: < f > E8 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000206662159D0, 16 bytes long.
Data: < f > C0 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020666215DE0, 16 bytes long.
Data: < f > 98 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020666215B60, 16 bytes long.
Data: <p f > 70 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020666215610, 16 bytes long.
Data: <H f > 48 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020666211660, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000020666215B10, 16 bytes long.
Data: < f > 20 06 20 66 06 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020666200620, 320 bytes long.
Data: < [!f ` !f > 10 5B 21 66 06 02 00 00 60 16 21 66 06 02 00 00
{278} normal block at 0x0000020666215980, 16 bytes long.
Data: < f!f > D0 66 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000206662161F0, 16 bytes long.
Data: < f!f > A8 66 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000206662111E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000020666215930, 16 bytes long.
Data: < f!f > 80 66 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000020666210FA0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000020666215D90, 16 bytes long.
Data: < e!f > C8 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020666215AC0, 16 bytes long.
Data: < e!f > A0 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020666215700, 16 bytes long.
Data: <xe!f > 78 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020666215A20, 16 bytes long.
Data: <Pe!f > 50 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000206662163D0, 16 bytes long.
Data: <(e!f > 28 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020666215D40, 16 bytes long.
Data: < e!f > 00 65 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000020666216150, 16 bytes long.
Data: < !f > 80 01 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020666210180, 40 bytes long.
Data: <Pa!f f > 50 61 21 66 06 02 00 00 A0 F2 1F 66 06 02 00 00
{264} normal block at 0x0000020666215520, 16 bytes long.
Data: < d!f > E0 64 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000020666216060, 16 bytes long.
Data: < d!f > B8 64 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020666210B80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000020666215CF0, 16 bytes long.
Data: < d!f > 90 64 21 66 06 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000020666216490, 992 bytes long.
Data: < \!f !f > F0 5C 21 66 06 02 00 00 80 0B 21 66 06 02 00 00
{96} normal block at 0x0000020666210D60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000002066620D420, 16 bytes long.
Data: <` f > 60 DF 1F 66 06 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000206661FDF60, 40 bytes long.
Data: < f ` !f > 20 D4 20 66 06 02 00 00 60 0D 21 66 06 02 00 00
{73} normal block at 0x000002066620D3D0, 16 bytes long.
Data: < > 80 EA 0E C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002066620D830, 16 bytes long.
Data: <@ > 40 E9 0E C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002066620CFC0, 16 bytes long.
Data: < W > F8 57 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002066620D7E0, 16 bytes long.
Data: < W > D8 57 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002066620D5B0, 16 bytes long.
Data: <P > 50 04 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002066620D4C0, 16 bytes long.
Data: <0 > 30 04 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002066620D560, 16 bytes long.
Data: < > E0 02 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002066620D380, 16 bytes long.
Data: < > 10 04 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002066620D6A0, 16 bytes long.
Data: <p > 70 04 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002066620D060, 16 bytes long.
Data: < > 18 C0 09 C3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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