Task 38613276
| Name | MCL1_A41_A06_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND8361_0 |
| Workunit | 31565784 |
| Created | 16 Apr 2026, 18:06:08 UTC |
| Sent | 16 Apr 2026, 18:06:14 UTC |
| Report deadline | 21 Apr 2026, 18:06:14 UTC |
| Received | 17 Apr 2026, 13:34:30 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625832 |
| Run time | 3 hours 52 min 33 sec |
| CPU time | 3 hours 29 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 463.68 MB |
| Peak swap size | 4.95 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:09:07 (12124): wrapper (7.9.26016): starting
20:09:07 (12124): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A06_0.pdb
QB_A41_A06_0.xml
QB_A41_A06.inpcrd
QB_A41_A06_input.yaml
QB_A41_A06.pdb
QB_A41_A06.prmtop
QB_A41_A06_sys.xml
run.bat
run.sh
20:09:08 (12124): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:09:08 (12124): 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:\BoincmData\slots\6\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:\BoincmData\slots\6\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.
12:37:11 (10460): wrapper (7.9.26016): starting
12:37:11 (10460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BoincmData\slots\6\tmp" existiert bereits.
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
15:33:54 (10460): C:/Windows/system32/cmd.exe exited; CPU time 9716.734375
15:33:54 (10460): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 167220233 bytes.
Dumping objects ->
{1809} normal block at 0x00000223E8AA4E80, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1798} normal block at 0x00000223E8A9FB80, 32 bytes long.
Data: <HOME=D:\BoincmDa> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1787} normal block at 0x00000223E8A9FF40, 32 bytes long.
Data: <TMP=D:\BoincmDat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61 74
{1776} normal block at 0x00000223E8AA01E0, 32 bytes long.
Data: <TEMP=D:\BoincmDa> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1765} normal block at 0x00000223E8A9FAC0, 32 bytes long.
Data: <TMPDIR=D:\Boincm> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 6D
{1734} normal block at 0x00000223E8AA5040, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
..\api\boinc_api.cpp(309) : {1721} normal block at 0x00000223E8AA61E0, 8 bytes long.
Data: < # > 00 00 E6 E8 23 02 00 00
{306} normal block at 0x00000223E8AA65A0, 8 bytes long.
Data: < l # > B0 6C AA E8 23 02 00 00
{297} normal block at 0x00000223E8A92320, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x00000223E8AA5920, 16 bytes long.
Data: < k # > B8 6B AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000223E8AA6370, 16 bytes long.
Data: < k # > 90 6B AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000223E8AA0540, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x00000223E8AA5C90, 16 bytes long.
Data: <hk # > 68 6B AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000223E8AA5D80, 16 bytes long.
Data: <@k # > 40 6B AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000223E8AA6780, 16 bytes long.
Data: < k # > 18 6B AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000223E8AA6190, 16 bytes long.
Data: < j # > F0 6A AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000223E8AA53C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000223E8AA6140, 16 bytes long.
Data: <h # > 68 B8 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000223E8AA0480, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000223E8AA6730, 16 bytes long.
Data: <@ # > 40 B8 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000223E8AA60F0, 16 bytes long.
Data: < # > 18 B8 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000223E8AA66E0, 16 bytes long.
Data: < # > F0 B7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000223E8AA5B50, 16 bytes long.
Data: < # > C8 B7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000223E8AA60A0, 16 bytes long.
Data: < # > A0 B7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000223E8AA6690, 16 bytes long.
Data: <x # > 78 B7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000223E8A9F9A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000223E8AA6050, 16 bytes long.
Data: <P # > 50 B7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000223E8A8B750, 320 bytes long.
Data: <P` # # > 50 60 AA E8 23 02 00 00 A0 F9 A9 E8 23 02 00 00
{276} normal block at 0x00000223E8AA5AB0, 16 bytes long.
Data: < j # > D0 6A AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000223E8AA6460, 16 bytes long.
Data: < j # > A8 6A AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000223E8A9FB20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000223E8AA58D0, 16 bytes long.
Data: < j # > 80 6A AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000223E8A9FE80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000223E8AA6500, 16 bytes long.
Data: < i # > C8 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000223E8AA6320, 16 bytes long.
Data: < i # > A0 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000223E8AA5D30, 16 bytes long.
Data: <xi # > 78 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000223E8AA6550, 16 bytes long.
Data: <Pi # > 50 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000223E8AA62D0, 16 bytes long.
Data: <(i # > 28 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000223E8AA5A10, 16 bytes long.
Data: < i # > 00 69 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000223E8AA64B0, 16 bytes long.
Data: < O # > D0 4F AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000223E8AA4FD0, 40 bytes long.
Data: < d # @P # > B0 64 AA E8 23 02 00 00 40 50 AA E8 23 02 00 00
{262} normal block at 0x00000223E8AA6640, 16 bytes long.
Data: < h # > E0 68 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000223E8AA5A60, 16 bytes long.
Data: < h # > B8 68 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000223E8A9FA60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000223E8AA5F10, 16 bytes long.
Data: < h # > 90 68 AA E8 23 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000223E8AA6890, 992 bytes long.
Data: < _ # ` # > 10 5F AA E8 23 02 00 00 60 FA A9 E8 23 02 00 00
{94} normal block at 0x00000223E8AA0420, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000223E8A9E180, 16 bytes long.
Data: <` # > 60 E7 A8 E8 23 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000223E8A8E760, 40 bytes long.
Data: < # # > 80 E1 A9 E8 23 02 00 00 20 04 AA E8 23 02 00 00
{71} normal block at 0x00000223E8A9E090, 16 bytes long.
Data: < > 80 EA 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000223E8A9DC80, 16 bytes long.
Data: <@ > 40 E9 06 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000223E8A9E310, 16 bytes long.
Data: < W > F8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000223E8A9D780, 16 bytes long.
Data: < W > D8 57 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000223E8A9E130, 16 bytes long.
Data: <P > 50 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000223E8A9DC30, 16 bytes long.
Data: <0 > 30 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000223E8A9DB40, 16 bytes long.
Data: < > E0 02 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000223E8A9DBE0, 16 bytes long.
Data: < > 10 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000223E8A9DAA0, 16 bytes long.
Data: <p > 70 04 03 0F F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000223E8A9DA50, 16 bytes long.
Data: < > 18 C0 01 0F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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