Task 38598967
| Name | BACE_A01_A06_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND9912_1 |
| Workunit | 31553974 |
| Created | 8 Apr 2026, 13:40:47 UTC |
| Sent | 8 Apr 2026, 13:41:26 UTC |
| Report deadline | 13 Apr 2026, 13:41:26 UTC |
| Received | 9 Apr 2026, 13:51:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 643002 |
| Run time | 5 hours 0 min 15 sec |
| CPU time | 4 hours 44 min 43 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 | 661.44 MB |
| Peak swap size | 12.81 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:16:56 (19480): wrapper (7.9.26016): starting
10:16:56 (19480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A06_0.pdb
QB_A01_A06_0.xml
QB_A01_A06.inpcrd
QB_A01_A06_input.yaml
QB_A01_A06.pdb
QB_A01_A06.prmtop
QB_A01_A06_sys.xml
run.bat
run.sh
10:16:57 (19480): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:16:57 (19480): 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 0x0000020AD8D2D920, 8 bytes long.
Data: < > 00 00 D0 D8 0A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000020AD8D1D700, 1080 bytes long.
Data: < J > 0C 4A 00 00 CD CD CD CD BC 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020AD8D21130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:19:43 (5404): wrapper (7.9.26016): starting
13:19:43 (5404): 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
15:50:52 (5404): C:/Windows/system32/cmd.exe exited; CPU time 8586.984375
15:50:52 (5404): 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: 186119332 bytes.
Dumping objects ->
{1778} normal block at 0x00000293F82C46A0, 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 0x00000293F82C4A90, 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 0x00000293F82C4710, 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 0x00000293F82C48D0, 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 0x00000293F82C4780, 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 0x00000293F82B14C0, 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 0x00000293F82C5800, 8 bytes long.
Data: < " > 00 00 22 F8 93 02 00 00
{308} normal block at 0x00000293F82C5A80, 8 bytes long.
Data: < f, > 90 66 2C F8 93 02 00 00
{299} normal block at 0x00000293F82AE940, 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 0x00000293F82C6200, 16 bytes long.
Data: < e, > 98 65 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000293F82C5530, 16 bytes long.
Data: <pe, > 70 65 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000293F82C1680, 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 0x00000293F82C5300, 16 bytes long.
Data: <He, > 48 65 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000293F82C54E0, 16 bytes long.
Data: < e, > 20 65 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000293F82C5E90, 16 bytes long.
Data: < d, > F8 64 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000293F82C60C0, 16 bytes long.
Data: < d, > D0 64 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000293F82C4CC0, 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 0x00000293F82C59E0, 16 bytes long.
Data: < * > B8 B4 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000293F82C0B40, 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 0x00000293F82C53F0, 16 bytes long.
Data: < * > 90 B4 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000293F82C52B0, 16 bytes long.
Data: <h * > 68 B4 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000293F82C5B70, 16 bytes long.
Data: <@ * > 40 B4 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000293F82C5D00, 16 bytes long.
Data: < * > 18 B4 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000293F82C5DA0, 16 bytes long.
Data: < * > F0 B3 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000293F82C5940, 16 bytes long.
Data: < * > C8 B3 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000293F82C0A20, 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 0x00000293F82C5B20, 16 bytes long.
Data: < * > A0 B3 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000293F82AB3A0, 320 bytes long.
Data: < [, , > 20 5B 2C F8 93 02 00 00 20 0A 2C F8 93 02 00 00
{278} normal block at 0x00000293F82C5DF0, 16 bytes long.
Data: < d, > B0 64 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000293F82C6070, 16 bytes long.
Data: < d, > 88 64 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000293F82C07E0, 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 0x00000293F82C5490, 16 bytes long.
Data: <`d, > 60 64 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000293F82C0AE0, 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 0x00000293F82C61B0, 16 bytes long.
Data: < c, > A8 63 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000293F82C5760, 16 bytes long.
Data: < c, > 80 63 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000293F82C53A0, 16 bytes long.
Data: <Xc, > 58 63 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000293F82C56C0, 16 bytes long.
Data: <0c, > 30 63 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000293F82C5A30, 16 bytes long.
Data: < c, > 08 63 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000293F82C5FD0, 16 bytes long.
Data: < b, > E0 62 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000293F82C5620, 16 bytes long.
Data: < J, > 20 4A 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000293F82C4A20, 40 bytes long.
Data: < V, + > 20 56 2C F8 93 02 00 00 C0 14 2B F8 93 02 00 00
{264} normal block at 0x00000293F82C5350, 16 bytes long.
Data: < b, > C0 62 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000293F82C57B0, 16 bytes long.
Data: < b, > 98 62 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000293F82C0780, 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 0x00000293F82C6160, 16 bytes long.
Data: <pb, > 70 62 2C F8 93 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000293F82C6270, 992 bytes long.
Data: <`a, , > 60 61 2C F8 93 02 00 00 80 07 2C F8 93 02 00 00
{96} normal block at 0x00000293F82C0FC0, 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 0x00000293F82BD740, 16 bytes long.
Data: <p * > 70 C6 2A F8 93 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000293F82AC670, 40 bytes long.
Data: <@ + , > 40 D7 2B F8 93 02 00 00 C0 0F 2C F8 93 02 00 00
{73} normal block at 0x00000293F82BD9C0, 16 bytes long.
Data: < > 80 EA 0E C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000293F82BD6F0, 16 bytes long.
Data: <@ > 40 E9 0E C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000293F82BD150, 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 0x00000293F82BD060, 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 0x00000293F82BDBA0, 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 0x00000293F82BDA10, 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 0x00000293F82BD330, 16 bytes long.
Data: < > E0 02 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000293F82BD560, 16 bytes long.
Data: < > 10 04 0B C3 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000293F82BD3D0, 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 0x00000293F82BD380, 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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