Task 38634606
| Name | MCL1_RE_A06_A16_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND4948_0 |
| Workunit | 31583140 |
| Created | 28 Apr 2026, 7:35:59 UTC |
| Sent | 28 Apr 2026, 7:36:04 UTC |
| Report deadline | 3 May 2026, 7:36:04 UTC |
| Received | 29 Apr 2026, 11:51:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609939 |
| Run time | 6 hours 39 min 18 sec |
| CPU time | 5 hours 38 min 36 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 6,878.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 394.33 MB |
| Peak swap size | 1.18 GB |
| Peak disk usage | 3.74 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:58:33 (7732): wrapper (7.9.26016): starting
15:58:33 (7732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A16_0.pdb
QB_A06_A16_0.xml
QB_A06_A16.inpcrd
QB_A06_A16_input.yaml
QB_A06_A16.pdb
QB_A06_A16.prmtop
QB_A06_A16_sys.xml
run.bat
run.sh
15:58:38 (7732): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:58:38 (7732): 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) : {3835080} normal block at 0x0000020D6CBE3D50, 8 bytes long.
Data: < l > 00 00 B1 6C 0D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833938} normal block at 0x0000020D6CCCEB70, 1080 bytes long.
Data: <P > 50 16 00 00 CD CD CD CD C0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x0000020D6CBEDA40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:36:00 (2032): wrapper (7.9.26016): starting
08:36:00 (2032): 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
13:35:02 (2032): C:/Windows/system32/cmd.exe exited; CPU time 15348.312500
13:35:02 (2032): 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: 167953232 bytes.
Dumping objects ->
{1524} normal block at 0x0000023DDB77ED20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1513} normal block at 0x0000023DDB77E8C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1502} normal block at 0x0000023DDB77EB60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1491} normal block at 0x0000023DDB77EAF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1480} normal block at 0x0000023DDB77EA80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1449} normal block at 0x0000023DDB765A90, 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) : {1436} normal block at 0x0000023DDB77FD80, 8 bytes long.
Data: < k = > 00 00 6B DB 3D 02 00 00
{295} normal block at 0x0000023DDB77F9C0, 8 bytes long.
Data: <@ x = > 40 08 78 DB 3D 02 00 00
{286} normal block at 0x0000023DDB764B10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{285} normal block at 0x0000023DDB77FC90, 16 bytes long.
Data: <H x = > 48 07 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023DDB77F740, 16 bytes long.
Data: < x = > 20 07 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023DDB77A9C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{282} normal block at 0x0000023DDB77F330, 16 bytes long.
Data: < x = > F8 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023DDB77FBF0, 16 bytes long.
Data: < x = > D0 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023DDB77FF60, 16 bytes long.
Data: < x = > A8 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023DDB77FB50, 16 bytes long.
Data: < x = > 80 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023DDB77ECB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{277} normal block at 0x0000023DDB77F970, 16 bytes long.
Data: < Jv = > A8 4A 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023DDB77A960, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{275} normal block at 0x0000023DDB77F3D0, 16 bytes long.
Data: < Jv = > 80 4A 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023DDB77FD30, 16 bytes long.
Data: <XJv = > 58 4A 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023DDB77F6A0, 16 bytes long.
Data: <0Jv = > 30 4A 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023DDB77F920, 16 bytes long.
Data: < Jv = > 08 4A 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023DDB77F2E0, 16 bytes long.
Data: < Iv = > E0 49 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023DDB77F4C0, 16 bytes long.
Data: < Iv = > B8 49 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023DDB77A8A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{267} normal block at 0x0000023DDB77F060, 16 bytes long.
Data: < Iv = > 90 49 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023DDB764990, 320 bytes long.
Data: <` w = w = > 60 F0 77 DB 3D 02 00 00 A0 A8 77 DB 3D 02 00 00
{265} normal block at 0x0000023DDB77FA10, 16 bytes long.
Data: <` x = > 60 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023DDB77F650, 16 bytes long.
Data: <8 x = > 38 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023DDB77A840, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{262} normal block at 0x0000023DDB77FE70, 16 bytes long.
Data: < x = > 10 06 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023DDB77A180, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{260} normal block at 0x0000023DDB77F290, 16 bytes long.
Data: <X x = > 58 05 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023DDB77F8D0, 16 bytes long.
Data: <0 x = > 30 05 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023DDB77F560, 16 bytes long.
Data: < x = > 08 05 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023DDB77F790, 16 bytes long.
Data: < x = > E0 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023DDB77FC40, 16 bytes long.
Data: < x = > B8 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023DDB77F830, 16 bytes long.
Data: < x = > 90 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023DDB77FB00, 16 bytes long.
Data: <@ w = > 40 EC 77 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000023DDB77EC40, 40 bytes long.
Data: < w = Zv = > 00 FB 77 DB 3D 02 00 00 90 5A 76 DB 3D 02 00 00
{251} normal block at 0x0000023DDB77F6F0, 16 bytes long.
Data: <p x = > 70 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000023DDB77F7E0, 16 bytes long.
Data: <H x = > 48 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000023DDB77A120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{248} normal block at 0x0000023DDB77F600, 16 bytes long.
Data: < x = > 20 04 78 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{247} normal block at 0x0000023DDB780420, 992 bytes long.
Data: < w = w = > 00 F6 77 DB 3D 02 00 00 20 A1 77 DB 3D 02 00 00
{83} normal block at 0x0000023DDB77A6C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{82} normal block at 0x0000023DDB7740C0, 16 bytes long.
Data: < v = > A0 92 76 DB 3D 02 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000023DDB7692A0, 40 bytes long.
Data: < @w = w = > C0 40 77 DB 3D 02 00 00 C0 A6 77 DB 3D 02 00 00
{60} normal block at 0x0000023DDB774A20, 16 bytes long.
Data: < 6 > 80 EA BA 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023DDB774700, 16 bytes long.
Data: <@ 6 > 40 E9 BA 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023DDB773C60, 16 bytes long.
Data: < W 6 > F8 57 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000023DDB773EE0, 16 bytes long.
Data: < W 6 > D8 57 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000023DDB774930, 16 bytes long.
Data: <P 6 > 50 04 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000023DDB773DF0, 16 bytes long.
Data: <0 6 > 30 04 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000023DDB7742A0, 16 bytes long.
Data: < 6 > E0 02 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000023DDB774110, 16 bytes long.
Data: < 6 > 10 04 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000023DDB774250, 16 bytes long.
Data: <p 6 > 70 04 B7 36 F7 7F 00 00 00 00 00 00 00 00 00 00
{51} normal block at 0x0000023DDB774390, 16 bytes long.
Data: < 6 > 18 C0 B5 36 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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