Task 38598632
| Name | MCL1_A28_A12_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND1538_0 |
| Workunit | 31553743 |
| Created | 8 Apr 2026, 10:49:11 UTC |
| Sent | 8 Apr 2026, 10:49:15 UTC |
| Report deadline | 13 Apr 2026, 10:49:15 UTC |
| Received | 8 Apr 2026, 18:41:13 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 2 hours 44 min 38 sec |
| CPU time | 2 hours 44 min 38 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 | 527.38 MB |
| Peak swap size | 24.39 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:12:42 (26180): wrapper (7.9.26016): starting
19:12:42 (26180): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A12_0.pdb
QB_A28_A12_0.xml
QB_A28_A12.inpcrd
QB_A28_A12_input.yaml
QB_A28_A12.pdb
QB_A28_A12.prmtop
QB_A28_A12_sys.xml
run.bat
run.sh
19:12:44 (26180): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:12:44 (26180): 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\5\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\5\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 0x0000027483396860, 8 bytes long.
Data: < . t > 00 00 2E 83 74 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002748510E7E0, 1080 bytes long.
Data: <8k H > 38 6B 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000274833A1410, 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 (26100): wrapper (7.9.26016): starting
20:51:34 (26100): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
00:25:30 (22168): wrapper (7.9.26016): starting
00:25:30 (22168): 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\5\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
01:40:54 (22168): C:/Windows/system32/cmd.exe exited; CPU time 4927.968750
01:40:54 (22168): 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: 58498350 bytes.
Dumping objects ->
{1684} normal block at 0x00000256DE6EDF90, 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 0x00000256DE6EDA50, 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 0x00000256DE6EE070, 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 0x00000256DE6EDEB0, 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 0x00000256DE6EDD60, 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 0x00000256DE6D7080, 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 0x00000256DE6E7D70, 8 bytes long.
Data: < i V > 00 00 69 DE 56 02 00 00
{304} normal block at 0x00000256DE6E7280, 8 bytes long.
Data: <`<o V > 60 3C 6F DE 56 02 00 00
{295} normal block at 0x00000256DE6DB960, 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 0x00000256DE6E79B0, 16 bytes long.
Data: < 3o V > C8 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000256DE6E7960, 16 bytes long.
Data: < 3o V > A0 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000256DE6EC9A0, 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 0x00000256DE6E7780, 16 bytes long.
Data: <x3o V > 78 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000256DE6E7E10, 16 bytes long.
Data: <P3o V > 50 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000256DE6E7730, 16 bytes long.
Data: <(3o V > 28 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000256DE6E7CD0, 16 bytes long.
Data: < 3o V > 00 33 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000256DE6EDE40, 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 0x00000256DE6E7E60, 16 bytes long.
Data: <X m V > 58 CF 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000256DE6EC280, 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 0x00000256DE6E76E0, 16 bytes long.
Data: <0 m V > 30 CF 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000256DE6E7DC0, 16 bytes long.
Data: < m V > 08 CF 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000256DE6E7C30, 16 bytes long.
Data: < m V > E0 CE 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000256DE6E7820, 16 bytes long.
Data: < m V > B8 CE 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000256DE6F16D0, 16 bytes long.
Data: < m V > 90 CE 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000256DE6F1630, 16 bytes long.
Data: <h m V > 68 CE 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000256DE6EC940, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{276} normal block at 0x00000256DE6F14A0, 16 bytes long.
Data: <@ m V > 40 CE 6D DE 56 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000256DE6DCE40, 320 bytes long.
Data: < o V @ n V > A0 14 6F DE 56 02 00 00 40 C9 6E DE 56 02 00 00
{274} normal block at 0x00000256DE6F1BD0, 16 bytes long.
Data: < 2o V > E0 32 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000256DE6F1A90, 16 bytes long.
Data: < 2o V > B8 32 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000256DE6EC100, 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 0x00000256DE6F1770, 16 bytes long.
Data: < 2o V > 90 32 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000256DE6EC460, 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 0x00000256DE6F15E0, 16 bytes long.
Data: < 1o V > D8 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000256DE6F1A40, 16 bytes long.
Data: < 1o V > B0 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000256DE6F18B0, 16 bytes long.
Data: < 1o V > 88 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000256DE6F1B80, 16 bytes long.
Data: <`1o V > 60 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000256DE6F1540, 16 bytes long.
Data: <81o V > 38 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000256DE6F19F0, 16 bytes long.
Data: < 1o V > 10 31 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000256DE6F1AE0, 16 bytes long.
Data: <0 n V > 30 DB 6E DE 56 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000256DE6EDB30, 40 bytes long.
Data: < o V pm V > E0 1A 6F DE 56 02 00 00 80 70 6D DE 56 02 00 00
{260} normal block at 0x00000256DE6F1590, 16 bytes long.
Data: < 0o V > F0 30 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000256DE6F19A0, 16 bytes long.
Data: < 0o V > C8 30 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000256DE6EBF80, 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 0x00000256DE6F1810, 16 bytes long.
Data: < 0o V > A0 30 6F DE 56 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000256DE6F30A0, 992 bytes long.
Data: < o V n V > 10 18 6F DE 56 02 00 00 80 BF 6E DE 56 02 00 00
{92} normal block at 0x00000256DE6EBEC0, 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 0x00000256DE6E7BE0, 16 bytes long.
Data: < n V > 00 E0 6E DE 56 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000256DE6EE000, 40 bytes long.
Data: < {n V n V > E0 7B 6E DE 56 02 00 00 C0 BE 6E DE 56 02 00 00
{69} normal block at 0x00000256DE6E7190, 16 bytes long.
Data: < > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000256DE6E7550, 16 bytes long.
Data: <@ > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000256DE6E7230, 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 0x00000256DE6E7B90, 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 0x00000256DE6E7870, 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 0x00000256DE6E7320, 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 0x00000256DE6E7910, 16 bytes long.
Data: < > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000256DE6E7140, 16 bytes long.
Data: < > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000256DE6E77D0, 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 0x00000256DE6E7500, 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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