Task 38630657
| Name | MCL1_RE_A16_A34_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-2-6-RND2381_0 |
| Workunit | 31579888 |
| Created | 25 Apr 2026, 15:10:47 UTC |
| Sent | 25 Apr 2026, 15:10:51 UTC |
| Report deadline | 30 Apr 2026, 15:10:51 UTC |
| Received | 25 Apr 2026, 22:30:17 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652229 |
| Run time | 1 hours 43 min 20 sec |
| CPU time | 1 hours 43 min 20 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 59,039.52 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 544.13 MB |
| Peak swap size | 9.75 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:27:27 (2908): wrapper (7.9.26016): starting
22:27:27 (2908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A34_0.pdb
QB_A16_A34_0.xml
QB_A16_A34.inpcrd
QB_A16_A34_input.yaml
QB_A16_A34.pdb
QB_A16_A34.prmtop
QB_A16_A34_sys.xml
run.bat
run.sh
22:27:28 (2908): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:27:28 (2908): 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) : {3835370} normal block at 0x000001F46D84D4C0, 8 bytes long.
Data: < m > 00 00 EF 6D F4 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F46F795910, 1080 bytes long.
Data: <|$ > 7C 24 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F46D841180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:50:11 (21184): wrapper (7.9.26016): starting
22:50:11 (21184): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\0\tmp existe d‚j….
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:30:00 (21184): C:/Windows/system32/cmd.exe exited; CPU time 6200.640625
00:30:00 (21184): 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: 75996818 bytes.
Dumping objects ->
{1806} normal block at 0x0000013A69E84920, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1795} normal block at 0x0000013A69E84AE0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1784} normal block at 0x0000013A69E84D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1773} normal block at 0x0000013A69E84990, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1762} normal block at 0x0000013A69E84F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1731} normal block at 0x0000013A69E70420, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1720} normal block at 0x0000013A69E6DFB0, 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) : {1717} normal block at 0x0000013A69E85F10, 8 bytes long.
Data: < @j: > 00 00 40 6A 3A 01 00 00
{999} normal block at 0x0000013A69E70370, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000013A69E85920, 8 bytes long.
Data: < h i: > A0 68 E8 69 3A 01 00 00
{295} normal block at 0x0000013A69E71BA0, 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 0x0000013A69E86000, 16 bytes long.
Data: < g i: > A8 67 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013A69E86410, 16 bytes long.
Data: < g i: > 80 67 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013A69E81470, 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 0x0000013A69E859C0, 16 bytes long.
Data: <Xg i: > 58 67 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000013A69E85A10, 16 bytes long.
Data: <0g i: > 30 67 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013A69E85FB0, 16 bytes long.
Data: < g i: > 08 67 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000013A69E86370, 16 bytes long.
Data: < f i: > E0 66 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000013A69E84B50, 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 0x0000013A69E858D0, 16 bytes long.
Data: < i: > D8 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013A69E80E10, 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 0x0000013A69E856F0, 16 bytes long.
Data: < i: > B0 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013A69E86280, 16 bytes long.
Data: < i: > 88 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013A69E85CE0, 16 bytes long.
Data: <` i: > 60 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000013A69E85E70, 16 bytes long.
Data: <8 i: > 38 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013A69E856A0, 16 bytes long.
Data: < i: > 10 08 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000013A69E85B00, 16 bytes long.
Data: < i: > E8 07 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013A69E815F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000013A69E85EC0, 16 bytes long.
Data: < i: > C0 07 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000013A69E807C0, 320 bytes long.
Data: < ^ i: i: > C0 5E E8 69 3A 01 00 00 F0 15 E8 69 3A 01 00 00
{274} normal block at 0x0000013A69E863C0, 16 bytes long.
Data: < f i: > C0 66 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000013A69E85880, 16 bytes long.
Data: < f i: > 98 66 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013A69E81590, 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 0x0000013A69E857E0, 16 bytes long.
Data: <pf i: > 70 66 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013A69E81410, 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 0x0000013A69E85BF0, 16 bytes long.
Data: < e i: > B8 65 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013A69E85790, 16 bytes long.
Data: < e i: > 90 65 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000013A69E85B50, 16 bytes long.
Data: <he i: > 68 65 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013A69E85E20, 16 bytes long.
Data: <@e i: > 40 65 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013A69E85C90, 16 bytes long.
Data: < e i: > 18 65 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000013A69E860F0, 16 bytes long.
Data: < d i: > F0 64 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013A69E85F60, 16 bytes long.
Data: <`N i: > 60 4E E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000013A69E84E60, 40 bytes long.
Data: <`_ i: i: > 60 5F E8 69 3A 01 00 00 20 04 E7 69 3A 01 00 00
{260} normal block at 0x0000013A69E86320, 16 bytes long.
Data: < d i: > D0 64 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000013A69E85C40, 16 bytes long.
Data: < d i: > A8 64 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000013A69E80DB0, 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 0x0000013A69E85DD0, 16 bytes long.
Data: < d i: > 80 64 E8 69 3A 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000013A69E86480, 992 bytes long.
Data: < ] i: i: > D0 5D E8 69 3A 01 00 00 B0 0D E8 69 3A 01 00 00
{92} normal block at 0x0000013A69E80B10, 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 0x0000013A69E7D970, 16 bytes long.
Data: <@ i: > 40 DF E6 69 3A 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000013A69E6DF40, 40 bytes long.
Data: <p i: i: > 70 D9 E7 69 3A 01 00 00 10 0B E8 69 3A 01 00 00
{69} normal block at 0x0000013A69E7DD80, 16 bytes long.
Data: < > 80 EA 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013A69E7D240, 16 bytes long.
Data: <@ > 40 E9 10 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013A69E7DFB0, 16 bytes long.
Data: < W > F8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013A69E7D2E0, 16 bytes long.
Data: < W > D8 57 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013A69E7D330, 16 bytes long.
Data: <P > 50 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013A69E7D150, 16 bytes long.
Data: <0 > 30 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000013A69E7DAB0, 16 bytes long.
Data: < > E0 02 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000013A69E7DE20, 16 bytes long.
Data: < > 10 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000013A69E7D740, 16 bytes long.
Data: <p > 70 04 0D 9C F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000013A69E7D060, 16 bytes long.
Data: < > 18 C0 0B 9C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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