Task 38604551
| Name | BACE_A05_A31_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND2459_0 |
| Workunit | 31558657 |
| Created | 12 Apr 2026, 8:13:42 UTC |
| Sent | 12 Apr 2026, 8:13:49 UTC |
| Report deadline | 17 Apr 2026, 8:13:49 UTC |
| Received | 13 Apr 2026, 13:43:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 610902 |
| Run time | 11 hours 35 min 17 sec |
| CPU time | 9 hours 36 min 56 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,878.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 594.98 MB |
| Peak swap size | 1.45 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:19:21 (5224): wrapper (7.9.26016): starting
10:19:21 (5224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A31_0.pdb
QB_A05_A31_0.xml
QB_A05_A31.inpcrd
QB_A05_A31_input.yaml
QB_A05_A31.pdb
QB_A05_A31.prmtop
QB_A05_A31_sys.xml
run.bat
run.sh
10:19:28 (5224): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:19:28 (5224): 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) : {3835084} normal block at 0x000001D4D615A0B0, 8 bytes long.
Data: < > 00 00 A1 D7 D4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x000001D4D7BF2950, 1080 bytes long.
Data: < > A8 15 00 00 CD CD CD CD 20 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D4D6154130, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:45:14 (3008): wrapper (7.9.26016): starting
09:45:14 (3008): 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
15:41:56 (3008): C:/Windows/system32/cmd.exe exited; CPU time 17340.062500
15:41:57 (3008): 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: 176273460 bytes.
Dumping objects ->
{1526} normal block at 0x0000029F3CCBDAD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x0000029F3CCBDA60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1504} normal block at 0x0000029F3CCBD980, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1493} normal block at 0x0000029F3CCBD9F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1482} normal block at 0x0000029F3CCBDF30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1451} normal block at 0x0000029F3CCB89B0, 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) : {1438} normal block at 0x0000029F3CCBF3F0, 8 bytes long.
Data: < < > 00 00 C6 3C 9F 02 00 00
{297} normal block at 0x0000029F3CCBF3A0, 8 bytes long.
Data: < < > B0 D2 CB 3C 9F 02 00 00
{288} normal block at 0x0000029F3CCAAAE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x0000029F3CCBEB80, 16 bytes long.
Data: < < > F8 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029F3CCBE9F0, 16 bytes long.
Data: < < > D0 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029F3CCBB930, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x0000029F3CCBEC70, 16 bytes long.
Data: < < > A8 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029F3CCBE950, 16 bytes long.
Data: < < > 80 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029F3CCBE860, 16 bytes long.
Data: <X < > 58 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029F3CCBE6D0, 16 bytes long.
Data: <0 < > 30 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029F3CCBD910, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x0000029F3CCBE540, 16 bytes long.
Data: < < > 98 C6 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029F3CCBB750, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000029F3CCBE5E0, 16 bytes long.
Data: <p < > 70 C6 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029F3CCBE810, 16 bytes long.
Data: <H < > 48 C6 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029F3CCBEF90, 16 bytes long.
Data: < < > 20 C6 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029F3CCBED60, 16 bytes long.
Data: < < > F8 C5 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029F3CCBF350, 16 bytes long.
Data: < < > D0 C5 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029F3CCBE8B0, 16 bytes long.
Data: < < > A8 C5 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029F3CCBC170, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x0000029F3CCBE900, 16 bytes long.
Data: < < > 80 C5 CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000029F3CCAC580, 320 bytes long.
Data: < < p < > 00 E9 CB 3C 9F 02 00 00 70 C1 CB 3C 9F 02 00 00
{267} normal block at 0x0000029F3CCBF260, 16 bytes long.
Data: < < > 10 E3 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029F3CCBF300, 16 bytes long.
Data: < < > E8 E2 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029F3CCBC3B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x0000029F3CCBEE50, 16 bytes long.
Data: < < > C0 E2 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029F3CCBC230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x0000029F3CCBE590, 16 bytes long.
Data: < < > 08 E2 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000029F3CCBE770, 16 bytes long.
Data: < < > E0 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029F3CCBEEA0, 16 bytes long.
Data: < < > B8 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000029F3CCB93E0, 16 bytes long.
Data: < < > 90 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029F3CCB92F0, 16 bytes long.
Data: <h < > 68 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000029F3CCB8F30, 16 bytes long.
Data: <@ < > 40 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000029F3CCB8DF0, 16 bytes long.
Data: < < > 10 E0 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000029F3CCBE010, 40 bytes long.
Data: < < < > F0 8D CB 3C 9F 02 00 00 B0 89 CB 3C 9F 02 00 00
{253} normal block at 0x0000029F3CCB8DA0, 16 bytes long.
Data: < < > 20 E1 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000029F3CCB8CB0, 16 bytes long.
Data: < < > F8 E0 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000029F3CCBB870, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x0000029F3CCB8C10, 16 bytes long.
Data: < < > D0 E0 CB 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000029F3CCBE0D0, 992 bytes long.
Data: < < p < > 10 8C CB 3C 9F 02 00 00 70 B8 CB 3C 9F 02 00 00
{85} normal block at 0x0000029F3CCBB6F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x0000029F3CCB96B0, 16 bytes long.
Data: < < > 10 BA CA 3C 9F 02 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000029F3CCABA10, 40 bytes long.
Data: < < < > B0 96 CB 3C 9F 02 00 00 F0 B6 CB 3C 9F 02 00 00
{62} normal block at 0x0000029F3CCB9110, 16 bytes long.
Data: < > 80 EA 00 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000029F3CCB9480, 16 bytes long.
Data: <@ > 40 E9 00 E9 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029F3CCB8E40, 16 bytes long.
Data: < W > F8 57 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000029F3CCB9430, 16 bytes long.
Data: < W > D8 57 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029F3CCB99D0, 16 bytes long.
Data: <P > 50 04 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029F3CCB8E90, 16 bytes long.
Data: <0 > 30 04 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029F3CCB90C0, 16 bytes long.
Data: < > E0 02 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000029F3CCB8B20, 16 bytes long.
Data: < > 10 04 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000029F3CCB9890, 16 bytes long.
Data: <p > 70 04 FD E8 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000029F3CCB8C60, 16 bytes long.
Data: < > 18 C0 FB E8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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