| Name | MCL1_A24_A32_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND7503_2 |
| Workunit | 31553868 |
| Created | 8 Apr 2026, 12:38:45 UTC |
| Sent | 8 Apr 2026, 12:39:29 UTC |
| Report deadline | 13 Apr 2026, 12:39:29 UTC |
| Received | 8 Apr 2026, 17:25:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627914 |
| Run time | 1 hours 51 min 39 sec |
| CPU time | 1 hours 51 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 84,059.67 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 516.90 MB |
| Peak swap size | 12.84 GB |
| Peak disk usage | 2.92 GB |
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:56:04 (8252): wrapper (7.9.26016): starting
08:56:04 (8252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A32_0.pdb
QB_A24_A32_0.xml
QB_A24_A32.inpcrd
QB_A24_A32_input.yaml
QB_A24_A32.pdb
QB_A24_A32.prmtop
QB_A24_A32_sys.xml
run.bat
run.sh
08:56:05 (8252): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:56:05 (8252): 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) : {3835528} normal block at 0x000002285606E2F0, 8 bytes long.
Data: < W( > 00 00 CF 57 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002285605D920, 1080 bytes long.
Data: < > C4 1A 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022856060E60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:38:01 (38684): wrapper (7.9.26016): starting
10:38:01 (38684): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1871} normal block at 0x00000266D3FD6970, 8 bytes long.
Data: < [ f > 00 00 5B D4 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000266D3FD6F40, 1080 bytes long.
Data: <D > 44 0C 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
11:36:09 (41340): wrapper (7.9.26016): starting
11:36:09 (41340): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1871} normal block at 0x000002288BD377F0, 8 bytes long.
Data: < ) ( > 00 00 29 8C 28 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002288BD38310, 1080 bytes long.
Data: < f > EC 66 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
12:58:00 (47208): wrapper (7.9.26016): starting
12:58:00 (47208): 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
13:25:25 (47208): C:/Windows/system32/cmd.exe exited; CPU time 1694.296875
13:25:25 (47208): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 37663432 bytes.
Dumping objects ->
{1960} normal block at 0x000001B2D7295130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1949} normal block at 0x000001B2D7295050, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1938} normal block at 0x000001B2D72954B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1927} normal block at 0x000001B2D7295210, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1916} normal block at 0x000001B2D72951A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1885} normal block at 0x000001B2D7280600, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1874} normal block at 0x000001B2D727E180, 102 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) : {1871} normal block at 0x000001B2D72964E0, 8 bytes long.
Data: < r > 00 00 72 D7 B2 01 00 00
{1066} normal block at 0x000001B2D7280550, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x000001B2D72969E0, 8 bytes long.
Data: <`o) > 60 6F 29 D7 B2 01 00 00
{299} normal block at 0x000001B2D72828C0, 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 0x000001B2D7296A80, 16 bytes long.
Data: <hn) > 68 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B2D7296670, 16 bytes long.
Data: <@n) > 40 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B2D7290420, 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 0x000001B2D7296030, 16 bytes long.
Data: < n) > 18 6E 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B2D7295FE0, 16 bytes long.
Data: < m) > F0 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B2D7295F90, 16 bytes long.
Data: < m) > C8 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B2D7296210, 16 bytes long.
Data: < m) > A0 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B2D7294FE0, 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 0x000001B2D72963A0, 16 bytes long.
Data: < +( > 88 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B2D7290000, 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 0x000001B2D7295CC0, 16 bytes long.
Data: <`+( > 60 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B2D7296300, 16 bytes long.
Data: <8+( > 38 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B2D7296760, 16 bytes long.
Data: < +( > 10 2B 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B2D7296990, 16 bytes long.
Data: < *( > E8 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B2D7295C70, 16 bytes long.
Data: < *( > C0 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B2D7296440, 16 bytes long.
Data: < *( > 98 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B2D7290060, 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 0x000001B2D7295F40, 16 bytes long.
Data: <p*( > 70 2A 28 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B2D7282A70, 320 bytes long.
Data: <@_) ` ) > 40 5F 29 D7 B2 01 00 00 60 00 29 D7 B2 01 00 00
{278} normal block at 0x000001B2D7295B80, 16 bytes long.
Data: < m) > 80 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2D7295EF0, 16 bytes long.
Data: <Xm) > 58 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B2D728F820, 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 0x000001B2D7296350, 16 bytes long.
Data: <0m) > 30 6D 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B2D728FE20, 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 0x000001B2D72965D0, 16 bytes long.
Data: <xl) > 78 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B2D7295EA0, 16 bytes long.
Data: <Pl) > 50 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B2D72962B0, 16 bytes long.
Data: <(l) > 28 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B2D7296A30, 16 bytes long.
Data: < l) > 00 6C 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B2D7295D10, 16 bytes long.
Data: < k) > D8 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B2D7295E00, 16 bytes long.
Data: < k) > B0 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B2D7296800, 16 bytes long.
Data: <@T) > 40 54 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B2D7295440, 40 bytes long.
Data: < h) ( > 00 68 29 D7 B2 01 00 00 00 06 28 D7 B2 01 00 00
{264} normal block at 0x000001B2D7295DB0, 16 bytes long.
Data: < k) > 90 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B2D7296580, 16 bytes long.
Data: <hk) > 68 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B2D72904E0, 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 0x000001B2D7295E50, 16 bytes long.
Data: <@k) > 40 6B 29 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B2D7296B40, 992 bytes long.
Data: <P^) ) > 50 5E 29 D7 B2 01 00 00 E0 04 29 D7 B2 01 00 00
{96} normal block at 0x000001B2D728FF40, 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 0x000001B2D728D780, 16 bytes long.
Data: < ' > 10 E1 27 D7 B2 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B2D727E110, 40 bytes long.
Data: < ( @ ( > 80 D7 28 D7 B2 01 00 00 40 FF 28 D7 B2 01 00 00
{73} normal block at 0x000001B2D728DCD0, 16 bytes long.
Data: < : > 80 EA 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B2D728D5F0, 16 bytes long.
Data: <@ : > 40 E9 00 3A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B2D728E180, 16 bytes long.
Data: < W 9 > F8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B2D728DC30, 16 bytes long.
Data: < W 9 > D8 57 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B2D728E090, 16 bytes long.
Data: <P 9 > 50 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B2D728E2C0, 16 bytes long.
Data: <0 9 > 30 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B2D728D5A0, 16 bytes long.
Data: < 9 > E0 02 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B2D728DD70, 16 bytes long.
Data: < 9 > 10 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B2D728DD20, 16 bytes long.
Data: <p 9 > 70 04 FD 39 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B2D728D7D0, 16 bytes long.
Data: < 9 > 18 C0 FB 39 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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