Task 38599910
| Name | p38_A24_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND2600_0 |
| Workunit | 31554730 |
| Created | 8 Apr 2026, 22:19:15 UTC |
| Sent | 8 Apr 2026, 22:19:29 UTC |
| Report deadline | 13 Apr 2026, 22:19:29 UTC |
| Received | 9 Apr 2026, 1:21:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627569 |
| Run time | 2 hours 32 min 58 sec |
| CPU time | 2 hours 27 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 82,584.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 680.02 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:20:57 (11504): wrapper (7.9.26016): starting
10:20:57 (11504): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A33_0.pdb
QB_A24_A33_0.xml
QB_A24_A33.inpcrd
QB_A24_A33_input.yaml
QB_A24_A33.pdb
QB_A24_A33.prmtop
QB_A24_A33_sys.xml
run.bat
run.sh
10:20:58 (11504): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:20:58 (11504): 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 'D:\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 'D:\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) : {3835222} normal block at 0x0000013C4982F6E0, 8 bytes long.
Data: < I< > 00 00 CC 49 3C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000013C4B55FCB0, 1080 bytes long.
Data: <\i > 5C 69 00 00 CD CD CD CD DC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000013C4981D890, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:47:41 (18428): wrapper (7.9.26016): starting
10:47:41 (18428): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\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
13:20:37 (18428): C:/Windows/system32/cmd.exe exited; CPU time 8836.093750
13:20:37 (18428): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 0 bytes.
Total allocations: 159849908 bytes.
Dumping objects ->
{1655} normal block at 0x0000021E5015ABC0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1644} normal block at 0x0000021E5015A7D0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1633} normal block at 0x0000021E5015A760, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1622} normal block at 0x0000021E5015A6F0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1611} normal block at 0x0000021E5015A680, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1580} normal block at 0x0000021E5014A110, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x0000021E50147460, 215 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) : {1566} normal block at 0x0000021E5015EE10, 8 bytes long.
Data: < VP > 00 00 56 50 1E 02 00 00
{938} normal block at 0x0000021E50147590, 215 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x0000021E5015F810, 8 bytes long.
Data: < P > 20 E5 15 50 1E 02 00 00
{298} normal block at 0x0000021E50149780, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000021E5015F3B0, 16 bytes long.
Data: < P > 08 9B 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000021E5015F360, 16 bytes long.
Data: < P > E0 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000021E5015B9A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000021E5015F0E0, 16 bytes long.
Data: < P > B8 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000021E5015F900, 16 bytes long.
Data: < P > 90 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000021E5015F7C0, 16 bytes long.
Data: <h P > 68 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000021E5015F310, 16 bytes long.
Data: <@ P > 40 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000021E5015AAE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000021E5015F5E0, 16 bytes long.
Data: <H P > 48 A9 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000021E5015B8E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000021E5015F2C0, 16 bytes long.
Data: < P > 20 A9 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000021E5015F220, 16 bytes long.
Data: < P > F8 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000021E5015F1D0, 16 bytes long.
Data: < P > D0 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000021E5015F090, 16 bytes long.
Data: < P > A8 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000021E5015F180, 16 bytes long.
Data: < P > 80 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000021E5015F270, 16 bytes long.
Data: <X P > 58 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000021E5015B580, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000021E5015EF50, 16 bytes long.
Data: <0 P > 30 A8 14 50 1E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000021E5014A830, 320 bytes long.
Data: <P P P > 50 EF 15 50 1E 02 00 00 80 B5 15 50 1E 02 00 00
{277} normal block at 0x0000021E5015EF00, 16 bytes long.
Data: < P > 20 9A 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000021E5015FD10, 16 bytes long.
Data: < P > F8 99 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000021E5015B5E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000021E5015F040, 16 bytes long.
Data: < P > D0 99 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000021E5015B160, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000021E5015EFF0, 16 bytes long.
Data: < P > 18 99 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000021E5015F590, 16 bytes long.
Data: < P > F0 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000021E5015F6D0, 16 bytes long.
Data: < P > C8 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000021E5015EE60, 16 bytes long.
Data: < P > A0 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000021E5015FC70, 16 bytes long.
Data: <x P > 78 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000021E5015F720, 16 bytes long.
Data: <P P > 50 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000021E5015FC20, 16 bytes long.
Data: <@ P > 40 A8 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000021E5015A840, 40 bytes long.
Data: < P P > 20 FC 15 50 1E 02 00 00 10 A1 14 50 1E 02 00 00
{263} normal block at 0x0000021E5015FBD0, 16 bytes long.
Data: <0 P > 30 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000021E5015FB80, 16 bytes long.
Data: < P > 08 98 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000021E5015B100, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000021E5015FAE0, 16 bytes long.
Data: < P > E0 97 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000021E501597E0, 992 bytes long.
Data: < P P > E0 FA 15 50 1E 02 00 00 00 B1 15 50 1E 02 00 00
{95} normal block at 0x0000021E5015AF20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000021E5014BDF0, 16 bytes long.
Data: < P > 10 A6 15 50 1E 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000021E5015A610, 40 bytes long.
Data: < P P > F0 BD 14 50 1E 02 00 00 20 AF 15 50 1E 02 00 00
{72} normal block at 0x0000021E5014BDA0, 16 bytes long.
Data: < D > 80 EA 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000021E5014BC10, 16 bytes long.
Data: <@ D > 40 E9 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000021E5014C2F0, 16 bytes long.
Data: < W D > F8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000021E5014BBC0, 16 bytes long.
Data: < W D > D8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000021E5014BB70, 16 bytes long.
Data: <P D > 50 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000021E5014BB20, 16 bytes long.
Data: <0 D > 30 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000021E5014BAD0, 16 bytes long.
Data: < D > E0 02 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000021E5014BA80, 16 bytes long.
Data: < D > 10 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000021E5014C430, 16 bytes long.
Data: <p D > 70 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000021E5014BA30, 16 bytes long.
Data: < C > 18 C0 FE 43 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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