Task 38598752
| Name | BACE_A29_A26_r0_2-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND1642_0 |
| Workunit | 31553816 |
| Created | 8 Apr 2026, 11:52:15 UTC |
| Sent | 8 Apr 2026, 11:52:25 UTC |
| Report deadline | 13 Apr 2026, 11:52:25 UTC |
| Received | 8 Apr 2026, 21:54:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 4 hours 40 min 55 sec |
| CPU time | 4 hours 40 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 642.52 MB |
| Peak swap size | 25.01 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:21:18 (11764): wrapper (7.9.26016): starting
20:21:18 (11764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
20:21:19 (11764): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:21:19 (11764): 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\4\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\4\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) : {3835249} normal block at 0x000001C7980D0C50, 8 bytes long.
Data: < > 00 00 FE 97 C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001C7980BA760, 1080 bytes long.
Data: < m T > C8 6D 00 00 CD CD CD CD 54 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C7980D1540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:51:34 (31484): wrapper (7.9.26016): starting
20:51:34 (31484): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
00:25:30 (22184): wrapper (7.9.26016): starting
00:25:30 (22184): 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\4\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
04:54:07 (22184): C:/Windows/system32/cmd.exe exited; CPU time 16855.453125
04:54:07 (22184): 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: 225251392 bytes.
Dumping objects ->
{1684} normal block at 0x000001C19CC6DDD0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1673} normal block at 0x000001C19CC6E000, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x000001C19CC6DC80, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1651} normal block at 0x000001C19CC6DA50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x000001C19CC6E150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1609} normal block at 0x000001C19CC57080, 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) : {1596} normal block at 0x000001C19CC67910, 8 bytes long.
Data: < > 00 00 BF 9C C1 01 00 00
{304} normal block at 0x000001C19CC67500, 8 bytes long.
Data: <`< > 60 3C C7 9C C1 01 00 00
{295} normal block at 0x000001C19CC5B180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001C19CC679B0, 16 bytes long.
Data: < 3 > C8 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C19CC675F0, 16 bytes long.
Data: < 3 > A0 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C19CC6CA00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001C19CC67410, 16 bytes long.
Data: <x3 > 78 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C19CC67320, 16 bytes long.
Data: <P3 > 50 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C19CC67B40, 16 bytes long.
Data: <(3 > 28 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C19CC67960, 16 bytes long.
Data: < 3 > 00 33 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C19CC6DC10, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001C19CC67460, 16 bytes long.
Data: <X > 58 CF C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C19CC6CB20, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001C19CC673C0, 16 bytes long.
Data: <0 > 30 CF C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C19CC67A50, 16 bytes long.
Data: < > 08 CF C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C19CC67AA0, 16 bytes long.
Data: < > E0 CE C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C19CC67F50, 16 bytes long.
Data: < > B8 CE C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C19CC71540, 16 bytes long.
Data: < > 90 CE C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C19CC71B80, 16 bytes long.
Data: <h > 68 CE C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C19CC6BD40, 32 bytes long.
Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55
{276} normal block at 0x000001C19CC71B30, 16 bytes long.
Data: <@ > 40 CE C5 9C C1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C19CC5CE40, 320 bytes long.
Data: <0 @ > 30 1B C7 9C C1 01 00 00 40 BD C6 9C C1 01 00 00
{274} normal block at 0x000001C19CC718B0, 16 bytes long.
Data: < 2 > E0 32 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C19CC714F0, 16 bytes long.
Data: < 2 > B8 32 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C19CC6BF20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001C19CC71630, 16 bytes long.
Data: < 2 > 90 32 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C19CC6C880, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001C19CC71A40, 16 bytes long.
Data: < 1 > D8 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C19CC71860, 16 bytes long.
Data: < 1 > B0 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C19CC71AE0, 16 bytes long.
Data: < 1 > 88 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C19CC715E0, 16 bytes long.
Data: <`1 > 60 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C19CC71770, 16 bytes long.
Data: <81 > 38 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C19CC719F0, 16 bytes long.
Data: < 1 > 10 31 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C19CC71A90, 16 bytes long.
Data: < > C0 DA C6 9C C1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C19CC6DAC0, 40 bytes long.
Data: < p > 90 1A C7 9C C1 01 00 00 80 70 C5 9C C1 01 00 00
{260} normal block at 0x000001C19CC71810, 16 bytes long.
Data: < 0 > F0 30 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C19CC71590, 16 bytes long.
Data: < 0 > C8 30 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C19CC6C460, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001C19CC719A0, 16 bytes long.
Data: < 0 > A0 30 C7 9C C1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C19CC730A0, 992 bytes long.
Data: < ` > A0 19 C7 9C C1 01 00 00 60 C4 C6 9C C1 01 00 00
{92} normal block at 0x000001C19CC6C160, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001C19CC67550, 16 bytes long.
Data: < > E0 E0 C6 9C C1 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001C19CC6E0E0, 40 bytes long.
Data: <Pu ` > 50 75 C6 9C C1 01 00 00 60 C1 C6 9C C1 01 00 00
{69} normal block at 0x000001C19CC67D70, 16 bytes long.
Data: < > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C19CC674B0, 16 bytes long.
Data: <@ > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C19CC67730, 16 bytes long.
Data: < W > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C19CC67780, 16 bytes long.
Data: < W > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C19CC678C0, 16 bytes long.
Data: <P > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C19CC67D20, 16 bytes long.
Data: <0 > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C19CC672D0, 16 bytes long.
Data: < > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C19CC67CD0, 16 bytes long.
Data: < > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C19CC67370, 16 bytes long.
Data: <p > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C19CC67E10, 16 bytes long.
Data: < > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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